Revisiting the I structures of high-temperature Ca-rich plagioclase feldspar – a single-crystal neutron and X-ray diffraction study

The structures of four natural Ca-rich plagioclase feldspars formed at high temperature were analysed using single-crystal neutron and X-ray diffraction. The neutron time-of-flight Laue diffractometer at the ORNL Spallation Neutron Source (Tennessee, USA) combined with a single-crystal X-ray diffraction instrument were able to reveal some new details about these already intensively studied structures. The split oxygen atoms refined from the neutron diffraction data show the underlying mechanism of Ca–Na ordering and the anisotropic ordering along the c-axis. The compositional ranges covered by the samples studied are quite rare for structures. The incommensurately modulated e2 structure of some plagioclase samples can easily be confused with an structure from the diffraction pattern, which puts some previously published structures into question. An incomplete phase diagram for Ca-rich plagioclase feldspar is proposed to explain the rarity of the structure in this compositional range, and a time–temperature–transformation diagram for the composition ∼An₆₆ is provided accordingly.

Computing details

(Lake_Co._neutron_single_oxygen)

Crystal data

Al1.67Ca0.67Na0.33O8Si2.33	V = 1333.97 (3) Å^3
Mr = 272.9	Z = 8
Triclinic, I1	F(000) = 1083
Hall symbol: -I	Dx = 2.718 Mg m^−3
a = 8.1618 (1) Å	Neutron radiation, λ = 0.4-3.5 Å
b = 12.8632 (2) Å	µ = 0.27 mm^−1
c = 14.1898 (2) Å	T = 100 K
α = 93.5211 (15)°	Cubic, yellow
β = 116.1167 (11)°	2 × 2 × 2 × 2 (radius) mm
γ = 90.5754 (9)°

Data collection

Single Crystal Diffractometer	24954 independent reflections
Radiation source: spallation neutron source	22256 reflections with I > 3σ(I)
Time–of–flight resolved scans	θmax = 31.1°, θmin = 1.8°
Absorption correction: analytical	h = −16→16
	k = −26→26
24954 measured reflections	l = −28→24

Refinement

Refinement on F^2	108 constraints
R[F^2 > 2σ(F^2)] = 0.063	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F^2) = 0.212	(Δ/σ)max = 0.015
S = 1.40	Δρmax = 2.52 e Å^−3
24954 reflections	Δρmin = −2.14 e Å^−3
274 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 149 (3)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77447 (14)	−0.46568 (9)	−0.45447 (10)	0.0137 (3)	0.3189
Moina	0.77447 (14)	−0.46568 (9)	−0.45447 (10)	0.0137 (3)	0.1784
Mooca	0.76680 (15)	−0.51838 (14)	−0.41335 (12)	0.0248 (4)	0.3211
Moona	0.76680 (15)	−0.51838 (14)	−0.41335 (12)	0.0248 (4)	0.1816
Mzoca	0.26834 (10)	0.03030 (6)	−0.45305 (7)	0.0124 (2)	0.499
Mzona	0.26834 (10)	0.03030 (6)	−0.45305 (7)	0.0124 (2)	0.236
Mzica	0.2633 (2)	0.9912 (2)	−0.41985 (18)	0.0185 (7)	0.201
Mzina	0.2633 (2)	0.9912 (2)	−0.41985 (18)	0.0185 (7)	0.064
T1oosi	−0.50770 (6)	0.34014 (4)	−0.60500 (4)	0.00587 (11)	0.8319
T1ooal	−0.50770 (6)	0.34014 (4)	−0.60500 (4)	0.00587 (11)	0.1681
T1moal	−0.49923 (7)	0.31564 (4)	−0.38201 (4)	0.00607 (13)	0.7454
T1mosi	−0.49923 (7)	0.31564 (4)	−0.38201 (4)	0.00607 (13)	0.2546
T1ozal	0.00401 (7)	0.16420 (4)	−0.39007 (4)	0.00614 (13)	0.7538
T1ozsi	0.00401 (7)	0.16420 (4)	−0.39007 (4)	0.00614 (13)	0.2462
T1mzsi	0.00481 (6)	0.81718 (4)	−0.38662 (4)	0.00565 (11)	0.8691
T1mzal	0.00481 (6)	0.81718 (4)	−0.38662 (4)	0.00565 (11)	0.1309
T2ooal	−0.81290 (7)	0.61058 (4)	−0.34248 (4)	0.00625 (13)	0.6471
T2oosi	−0.81290 (7)	0.61058 (4)	−0.34248 (4)	0.00625 (13)	0.3528
T2mosi	−0.82229 (6)	0.38082 (3)	−0.31924 (4)	0.00600 (12)	0.858
T2moal	−0.82229 (6)	0.38082 (3)	−0.31924 (4)	0.00600 (12)	0.142
T2ozsi	−0.32014 (6)	0.10641 (4)	−0.34170 (4)	0.00683 (12)	0.9368
T2ozal	−0.32014 (6)	0.10641 (4)	−0.34170 (4)	0.00683 (12)	0.0632
T2mzal	−0.81759 (7)	0.37628 (4)	−0.82306 (4)	0.00594 (13)	0.6895
T2mzsi	−0.81759 (7)	0.37628 (4)	−0.82306 (4)	0.00594 (13)	0.3105
Oa1o	0.50831 (7)	−0.37199 (4)	−0.50900 (3)	0.01471 (13)
Oa1z	−0.00330 (7)	0.12725 (4)	−0.51158 (4)	0.01683 (14)
Oa2o	0.42155 (5)	0.00954 (3)	−0.13946 (3)	0.00871 (10)
Oa2z	0.57575 (5)	−0.00865 (3)	−0.36195 (3)	0.00883 (9)
Oboo	0.31894 (6)	−0.39860 (3)	−0.40794 (4)	0.01448 (13)
Obmo	0.18867 (7)	0.14678 (4)	−0.12731 (5)	0.02269 (18)
Oboz	0.19520 (6)	−0.10165 (3)	−0.59534 (4)	0.01467 (13)
Obmz	0.18130 (6)	0.14609 (4)	−0.61627 (5)	0.02078 (17)
Ocoo	0.51232 (5)	−0.21724 (3)	−0.36320 (3)	0.01171 (11)
Ocmo	0.48933 (5)	−0.18208 (3)	−0.60782 (3)	0.01261 (11)
Ocoz	0.48575 (5)	0.20630 (3)	−0.14591 (3)	0.01178 (11)
Ocmz	−0.01050 (6)	0.30940 (3)	−0.60187 (3)	0.01363 (11)
Odoo	0.80691 (6)	−0.10731 (3)	−0.18911 (3)	0.01309 (11)
Odmo	0.19593 (6)	−0.13214 (4)	−0.78243 (4)	0.01817 (13)
Odoz	0.20281 (6)	0.10488 (3)	−0.30874 (3)	0.01400 (11)
Odmz	−0.18518 (6)	0.13721 (4)	−0.71401 (4)	0.02039 (14)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0069 (3)	0.0166 (4)	0.0127 (5)	0.0035 (3)	0.0005 (3)	−0.0054 (3)
Moina	0.0069 (3)	0.0166 (4)	0.0127 (5)	0.0035 (3)	0.0005 (3)	−0.0054 (3)
Mooca	0.0071 (3)	0.0464 (9)	0.0186 (6)	−0.0081 (4)	0.0066 (4)	−0.0205 (6)
Moona	0.0071 (3)	0.0464 (9)	0.0186 (6)	−0.0081 (4)	0.0066 (4)	−0.0205 (6)
Mzoca	0.0076 (2)	0.0158 (3)	0.0112 (3)	0.0027 (2)	0.0022 (2)	−0.0035 (2)
Mzona	0.0076 (2)	0.0158 (3)	0.0112 (3)	0.0027 (2)	0.0022 (2)	−0.0035 (2)
Mzica	0.0023 (5)	0.0423 (14)	0.0080 (8)	−0.0018 (7)	0.0015 (5)	−0.0128 (8)
Mzina	0.0023 (5)	0.0423 (14)	0.0080 (8)	−0.0018 (7)	0.0015 (5)	−0.0128 (8)
T1oosi	0.00532 (13)	0.00784 (16)	0.00425 (17)	−0.00198 (11)	0.00200 (13)	0.00019 (11)
T1ooal	0.00532 (13)	0.00784 (16)	0.00425 (17)	−0.00198 (11)	0.00200 (13)	0.00019 (11)
T1moal	0.00604 (15)	0.00817 (18)	0.00371 (19)	0.00218 (13)	0.00193 (14)	−0.00027 (12)
T1mosi	0.00604 (15)	0.00817 (18)	0.00371 (19)	0.00218 (13)	0.00193 (14)	−0.00027 (12)
T1ozal	0.00550 (15)	0.00756 (17)	0.00469 (19)	−0.00188 (13)	0.00165 (14)	0.00067 (12)
T1ozsi	0.00550 (15)	0.00756 (17)	0.00469 (19)	−0.00188 (13)	0.00165 (14)	0.00067 (12)
T1mzsi	0.00546 (14)	0.00784 (16)	0.00323 (16)	0.00252 (11)	0.00155 (12)	−0.00011 (11)
T1mzal	0.00546 (14)	0.00784 (16)	0.00323 (16)	0.00252 (11)	0.00155 (12)	−0.00011 (11)
T2ooal	0.00473 (15)	0.00584 (16)	0.0070 (2)	0.00026 (12)	0.00156 (14)	0.00013 (12)
T2oosi	0.00473 (15)	0.00584 (16)	0.0070 (2)	0.00026 (12)	0.00156 (14)	0.00013 (12)
T2mosi	0.00480 (13)	0.00481 (15)	0.00713 (18)	0.00002 (11)	0.00143 (13)	0.00099 (11)
T2moal	0.00480 (13)	0.00481 (15)	0.00713 (18)	0.00002 (11)	0.00143 (13)	0.00099 (11)
T2ozsi	0.00490 (13)	0.00554 (15)	0.00855 (19)	0.00007 (11)	0.00178 (13)	−0.00087 (11)
T2ozal	0.00490 (13)	0.00554 (15)	0.00855 (19)	0.00007 (11)	0.00178 (13)	−0.00087 (11)
T2mzal	0.00450 (15)	0.00667 (17)	0.0065 (2)	−0.00017 (12)	0.00223 (14)	0.00126 (12)
T2mzsi	0.00450 (15)	0.00667 (17)	0.0065 (2)	−0.00017 (12)	0.00223 (14)	0.00126 (12)
Oa1o	0.02190 (18)	0.01642 (16)	0.00878 (17)	0.00124 (13)	0.00948 (15)	0.00098 (11)
Oa1z	0.0265 (2)	0.01885 (18)	0.00965 (18)	0.00532 (15)	0.01162 (16)	0.00365 (12)
Oa2o	0.00773 (11)	0.00830 (12)	0.00966 (15)	0.00149 (9)	0.00315 (11)	0.00263 (9)
Oa2z	0.00765 (11)	0.00817 (12)	0.00938 (15)	−0.00193 (9)	0.00268 (10)	0.00028 (9)
Oboo	0.01190 (14)	0.01125 (14)	0.0223 (2)	−0.00378 (11)	0.01003 (14)	−0.00294 (12)
Obmo	0.01511 (16)	0.01492 (18)	0.0431 (3)	−0.00173 (13)	0.0188 (2)	−0.00815 (17)
Oboz	0.01319 (14)	0.01024 (14)	0.0243 (2)	−0.00165 (11)	0.01217 (15)	−0.00248 (12)
Obmz	0.01404 (16)	0.01568 (18)	0.0377 (3)	0.00075 (13)	0.01689 (19)	−0.00477 (16)
Ocoo	0.01147 (13)	0.01226 (14)	0.01165 (16)	−0.00170 (10)	0.00544 (12)	0.00046 (10)
Ocmo	0.00992 (13)	0.01511 (15)	0.00957 (16)	0.00530 (11)	0.00150 (12)	−0.00094 (11)
Ocoz	0.01008 (13)	0.01167 (14)	0.01197 (16)	−0.00390 (10)	0.00355 (12)	0.00036 (10)
Ocmz	0.01474 (15)	0.01232 (15)	0.00967 (16)	0.00462 (11)	0.00191 (13)	−0.00232 (11)
Odoo	0.01121 (13)	0.01199 (15)	0.01040 (17)	0.00008 (11)	−0.00043 (12)	0.00111 (11)
Odmo	0.01215 (14)	0.01335 (16)	0.0162 (2)	0.00199 (12)	−0.00459 (13)	−0.00541 (13)
Odoz	0.01238 (14)	0.01054 (14)	0.01039 (17)	0.00037 (11)	−0.00291 (12)	0.00086 (10)
Odmz	0.01365 (16)	0.01630 (18)	0.0173 (2)	0.00291 (13)	−0.00520 (15)	−0.00440 (14)

(Lake_Co._neutron_split_oxygen)

Crystal data

Al1.67Ca0.67Na0.33O8Si2.33	V = 1333.97 (3) Å^3
Mr = 272.9	Z = 8
Triclinic, I1	F(000) = 1083
Hall symbol: -I	Dx = 2.718 Mg m^−3
a = 8.1618 (1) Å	Neutron radiation, λ = 0.4-3.5 Å
b = 12.8632 (2) Å	µ = 0.27 mm^−1
c = 14.1898 (2) Å	T = 100 K
α = 93.5211 (15)°	Cubic, yellow
β = 116.1167 (11)°	2 × 2 × 2 × 2 (radius) mm
γ = 90.5754 (9)°

Data collection

Single Crystal Diffractometer	24954 independent reflections
Radiation source: spallation neutron source	22256 reflections with I > 3σ(I)
Time–of–flight resolved scans	θmax = 31.1°, θmin = 1.8°
Absorption correction: analytical	h = −16→16
	k = −26→26
24954 measured reflections	l = −28→24

Refinement

Refinement on F^2	119 constraints
R[F^2 > 2σ(F^2)] = 0.055	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F^2) = 0.194	(Δ/σ)max = 0.152
S = 1.28	Δρmax = 1.40 e Å^−3
24954 reflections	Δρmin = −1.22 e Å^−3
364 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 154 (3)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77448 (13)	−0.46559 (9)	−0.45457 (9)	0.0137 (3)	0.3189
Moina	0.77448 (13)	−0.46559 (9)	−0.45457 (9)	0.0137 (3)	0.1784
Mooca	0.76680 (14)	−0.51838 (13)	−0.41338 (11)	0.0248 (4)	0.3211
Moona	0.76680 (14)	−0.51838 (13)	−0.41338 (11)	0.0248 (4)	0.1816
Mzoca	0.26827 (9)	0.03034 (6)	−0.45311 (6)	0.01237 (18)	0.499
Mzona	0.26827 (9)	0.03034 (6)	−0.45311 (6)	0.01237 (18)	0.236
Mzica	0.2633 (2)	0.9912 (2)	−0.41988 (17)	0.0185 (6)	0.201
Mzina	0.2633 (2)	0.9912 (2)	−0.41988 (17)	0.0185 (6)	0.064
T1oosi	−0.50760 (6)	0.34007 (3)	−0.60492 (3)	0.00576 (10)	0.8319
T1ooal	−0.50760 (6)	0.34007 (3)	−0.60492 (3)	0.00576 (10)	0.1681
T1moal	−0.49927 (6)	0.31565 (4)	−0.38197 (4)	0.00601 (12)	0.7454
T1mosi	−0.49927 (6)	0.31565 (4)	−0.38197 (4)	0.00601 (12)	0.2546
T1ozal	0.00397 (6)	0.16424 (4)	−0.39011 (4)	0.00609 (12)	0.7538
T1ozsi	0.00397 (6)	0.16424 (4)	−0.39011 (4)	0.00609 (12)	0.2462
T1mzsi	0.00482 (6)	0.81719 (3)	−0.38663 (3)	0.00568 (10)	0.8691
T1mzal	0.00482 (6)	0.81719 (3)	−0.38663 (3)	0.00568 (10)	0.1309
T2ooal	−0.81284 (6)	0.61060 (4)	−0.34245 (4)	0.00619 (11)	0.6471
T2oosi	−0.81284 (6)	0.61060 (4)	−0.34245 (4)	0.00619 (11)	0.3528
T2mosi	−0.82232 (6)	0.38081 (3)	−0.31926 (4)	0.00594 (11)	0.858
T2moal	−0.82232 (6)	0.38081 (3)	−0.31926 (4)	0.00594 (11)	0.142
T2ozsi	−0.32011 (6)	0.10641 (3)	−0.34165 (4)	0.00682 (11)	0.9368
T2ozal	−0.32011 (6)	0.10641 (3)	−0.34165 (4)	0.00682 (11)	0.0632
T2mzal	−0.81759 (6)	0.37627 (4)	−0.82306 (4)	0.00585 (11)	0.6895
T2mzsi	−0.81759 (6)	0.37627 (4)	−0.82306 (4)	0.00585 (11)	0.3105
Oa1oo	0.5138 (3)	−0.3716 (2)	−0.5083 (2)	0.0137 (4)	0.801
Oa1oi	0.4880 (11)	−0.3748 (7)	−0.5120 (8)	0.0077 (10)	0.2
Oa1zo	−0.01224 (16)	0.12628 (14)	−0.51385 (15)	0.0115 (3)	0.7063
Oa1zi	0.0222 (4)	0.1292 (4)	−0.5054 (4)	0.0132 (6)	0.2937
Oa2o	0.42162 (4)	0.00955 (3)	−0.13947 (3)	0.00870 (9)
Oa2z	0.57576 (4)	−0.00865 (2)	−0.36194 (3)	0.00880 (9)
Obooo	0.3140 (7)	−0.3982 (4)	−0.4152 (2)	0.0096 (5)	0.5742
Obooi	0.3260 (9)	−0.3991 (5)	−0.3977 (3)	0.0102 (7)	0.4258
Obmoo	0.1805 (3)	0.15010 (19)	−0.13905 (13)	0.0126 (4)	0.5164
Obmoi	0.1967 (3)	0.14317 (19)	−0.11566 (14)	0.0112 (4)	0.4836
Obozo	0.1939 (5)	−0.0997 (3)	−0.6008 (3)	0.0098 (4)	0.6019
Obozi	0.1972 (9)	−0.1050 (6)	−0.5862 (5)	0.0119 (8)	0.3981
Obmzo	0.1856 (2)	0.14444 (14)	−0.60969 (10)	0.0114 (3)	0.6588
Obmzi	0.1696 (5)	0.1505 (3)	−0.6333 (2)	0.0140 (7)	0.3412
Ocoo	0.51231 (5)	−0.21724 (3)	−0.36320 (3)	0.01162 (10)
Ocmo	0.48931 (5)	−0.18211 (3)	−0.60781 (3)	0.01254 (10)
Ocoz	0.48576 (5)	0.20628 (3)	−0.14591 (3)	0.01184 (10)
Ocmz	−0.01048 (5)	0.30943 (3)	−0.60190 (3)	0.01364 (10)
Odooo	0.8119 (17)	−0.1104 (8)	−0.1901 (7)	0.0123 (8)	0.5023
Odooi	0.8018 (17)	−0.1046 (8)	−0.1884 (8)	0.0114 (8)	0.4977
Odmoo	0.2004 (3)	−0.13102 (19)	−0.78702 (16)	0.0116 (3)	0.6562
Odmoi	0.1859 (6)	−0.1338 (3)	−0.7729 (3)	0.0111 (5)	0.3438
Odozo	0.2089 (4)	0.1046 (2)	−0.3129 (2)	0.0082 (3)	0.5845
Odozi	0.1935 (6)	0.1052 (4)	−0.3020 (3)	0.0098 (5)	0.4155
Odmzo	−0.1810 (2)	0.13842 (13)	−0.71770 (11)	0.0131 (2)	0.7172
Odmzi	−0.1974 (5)	0.1319 (3)	−0.7021 (3)	0.0124 (6)	0.2828

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0070 (3)	0.0170 (4)	0.0122 (4)	0.0039 (3)	0.0004 (3)	−0.0056 (3)
Moina	0.0070 (3)	0.0170 (4)	0.0122 (4)	0.0039 (3)	0.0004 (3)	−0.0056 (3)
Mooca	0.0071 (3)	0.0465 (8)	0.0182 (5)	−0.0079 (4)	0.0063 (3)	−0.0202 (5)
Moona	0.0071 (3)	0.0465 (8)	0.0182 (5)	−0.0079 (4)	0.0063 (3)	−0.0202 (5)
Mzoca	0.0077 (2)	0.0158 (3)	0.0108 (3)	0.00294 (18)	0.00199 (19)	−0.00349 (19)
Mzona	0.0077 (2)	0.0158 (3)	0.0108 (3)	0.00294 (18)	0.00199 (19)	−0.00349 (19)
Mzica	0.0027 (5)	0.0426 (13)	0.0074 (7)	−0.0017 (6)	0.0015 (5)	−0.0123 (7)
Mzina	0.0027 (5)	0.0426 (13)	0.0074 (7)	−0.0017 (6)	0.0015 (5)	−0.0123 (7)
T1oosi	0.00520 (12)	0.00795 (15)	0.00394 (15)	−0.00190 (10)	0.00190 (11)	0.00029 (10)
T1ooal	0.00520 (12)	0.00795 (15)	0.00394 (15)	−0.00190 (10)	0.00190 (11)	0.00029 (10)
T1moal	0.00596 (14)	0.00843 (16)	0.00342 (17)	0.00222 (12)	0.00192 (13)	−0.00019 (11)
T1mosi	0.00596 (14)	0.00843 (16)	0.00342 (17)	0.00222 (12)	0.00192 (13)	−0.00019 (11)
T1ozal	0.00544 (14)	0.00777 (16)	0.00462 (17)	−0.00189 (12)	0.00183 (13)	0.00063 (11)
T1ozsi	0.00544 (14)	0.00777 (16)	0.00462 (17)	−0.00189 (12)	0.00183 (13)	0.00063 (11)
T1mzsi	0.00548 (13)	0.00805 (14)	0.00307 (15)	0.00257 (10)	0.00150 (11)	−0.00008 (10)
T1mzal	0.00548 (13)	0.00805 (14)	0.00307 (15)	0.00257 (10)	0.00150 (11)	−0.00008 (10)
T2ooal	0.00469 (13)	0.00580 (15)	0.00692 (18)	0.00024 (11)	0.00154 (13)	0.00025 (11)
T2oosi	0.00469 (13)	0.00580 (15)	0.00692 (18)	0.00024 (11)	0.00154 (13)	0.00025 (11)
T2mosi	0.00483 (12)	0.00478 (13)	0.00700 (17)	0.00005 (10)	0.00143 (12)	0.00108 (10)
T2moal	0.00483 (12)	0.00478 (13)	0.00700 (17)	0.00005 (10)	0.00143 (12)	0.00108 (10)
T2ozsi	0.00499 (12)	0.00562 (13)	0.00843 (17)	0.00017 (10)	0.00183 (12)	−0.00073 (10)
T2ozal	0.00499 (12)	0.00562 (13)	0.00843 (17)	0.00017 (10)	0.00183 (12)	−0.00073 (10)
T2mzal	0.00431 (13)	0.00664 (15)	0.00637 (18)	−0.00013 (11)	0.00204 (13)	0.00137 (11)
T2mzsi	0.00431 (13)	0.00664 (15)	0.00637 (18)	−0.00013 (11)	0.00204 (13)	0.00137 (11)
Oa1oo	0.0168 (7)	0.0179 (3)	0.0090 (3)	−0.0018 (4)	0.0083 (5)	−0.0003 (2)
Oa1oi	0.0100 (17)	0.0116 (14)	0.0056 (11)	0.0071 (13)	0.0065 (12)	0.0047 (10)
Oa1zo	0.0129 (5)	0.0163 (3)	0.0072 (4)	0.0041 (4)	0.0061 (4)	0.0029 (2)
Oa1zi	0.0073 (9)	0.0269 (8)	0.0056 (8)	−0.0026 (8)	0.0032 (8)	0.0017 (5)
Oa2o	0.00773 (10)	0.00844 (11)	0.00960 (13)	0.00145 (8)	0.00326 (10)	0.00264 (8)
Oa2z	0.00764 (10)	0.00825 (11)	0.00927 (13)	−0.00187 (8)	0.00267 (10)	0.00040 (8)
Obooo	0.0095 (5)	0.0105 (3)	0.0085 (9)	−0.0033 (3)	0.0042 (7)	−0.0022 (6)
Obooi	0.0107 (9)	0.0129 (4)	0.0078 (12)	−0.0037 (5)	0.0051 (10)	−0.0019 (9)
Obmoo	0.0126 (4)	0.0125 (4)	0.0152 (7)	0.0034 (3)	0.0083 (6)	0.0024 (5)
Obmoi	0.0100 (4)	0.0126 (5)	0.0128 (7)	0.0003 (3)	0.0070 (5)	−0.0003 (4)
Obozo	0.0109 (3)	0.0091 (5)	0.0137 (8)	−0.0011 (3)	0.0094 (5)	0.0008 (5)
Obozi	0.0170 (6)	0.0094 (7)	0.0159 (14)	−0.0012 (5)	0.0135 (9)	0.0013 (8)
Obmzo	0.0089 (3)	0.0132 (3)	0.0143 (5)	0.0028 (2)	0.0070 (4)	0.0013 (3)
Obmzi	0.0162 (8)	0.0169 (6)	0.0138 (10)	0.0043 (5)	0.0108 (9)	0.0030 (7)
Ocoo	0.01148 (12)	0.01217 (13)	0.01153 (15)	−0.00165 (10)	0.00545 (11)	0.00062 (9)
Ocmo	0.00997 (12)	0.01523 (14)	0.00923 (15)	0.00544 (10)	0.00145 (11)	−0.00090 (10)
Ocoz	0.01030 (12)	0.01172 (13)	0.01197 (15)	−0.00399 (9)	0.00368 (11)	0.00032 (9)
Ocmz	0.01477 (13)	0.01254 (13)	0.00960 (15)	0.00452 (10)	0.00205 (11)	−0.00241 (10)
Odooo	0.0089 (7)	0.0142 (19)	0.0085 (9)	0.0019 (9)	−0.0012 (7)	0.0020 (9)
Odooi	0.0108 (14)	0.0074 (5)	0.0120 (8)	0.0013 (8)	0.0015 (8)	−0.0005 (4)
Odmoo	0.0088 (3)	0.0141 (3)	0.0077 (5)	0.0018 (2)	0.0003 (3)	−0.0037 (3)
Odmoi	0.0106 (7)	0.0115 (5)	0.0075 (9)	−0.0014 (5)	0.0012 (5)	−0.0032 (6)
Odozo	0.0088 (5)	0.0094 (3)	0.0045 (5)	0.0003 (3)	0.0012 (3)	0.0005 (3)
Odozi	0.0089 (6)	0.0132 (4)	0.0063 (8)	0.0011 (4)	0.0025 (4)	0.0003 (5)
Odmzo	0.0112 (3)	0.0147 (3)	0.0086 (4)	0.0002 (2)	0.0002 (2)	−0.0006 (2)
Odmzi	0.0074 (6)	0.0176 (9)	0.0085 (10)	0.0029 (6)	0.0004 (5)	−0.0026 (7)

(28-88_neutron_single_oxygen)

Crystal data

Al1.66Ca0.66Na0.34O8Si2.34	V = 1334.41 (5) Å^3
Mr = 272.8	Z = 8
Triclinic, I1	F(000) = 1082
Hall symbol: -I	Dx = 2.716 Mg m^−3
a = 8.1635 (2) Å	Neutron radiation, λ = 0.4-3.5 Å
b = 12.8615 (2) Å	µ = 0.27 mm^−1
c = 14.1936 (3) Å	T = 100 K
α = 93.5104 (19)°	Cubic, grey
β = 116.124 (2)°	2 × 2 × 2 × 2 (radius) mm
γ = 90.5297 (13)°

Data collection

Single Crystal Diffractometer	34175 independent reflections
Radiation source: spallation neutron source	31585 reflections with I > 3σ(I)
Time–of–flight resolved scans	θmax = 30.7°, θmin = 1.6°
Absorption correction: analytical	h = −15→16
	k = −25→25
34175 measured reflections	l = −28→28

Refinement

Refinement on F^2	108 constraints
R[F^2 > 2σ(F^2)] = 0.075	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0100000007I^2)
wR(F^2) = 0.260	(Δ/σ)max = 0.012
S = 1.92	Δρmax = 2.91 e Å^−3
34175 reflections	Δρmin = −3.11 e Å^−3
281 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 20.2 (8)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77450 (16)	−0.46553 (11)	−0.45453 (10)	0.0136 (3)	0.3142
Moina	0.77450 (16)	−0.46553 (11)	−0.45453 (10)	0.0136 (3)	0.1672
Mooca	0.76663 (18)	−0.51815 (15)	−0.41333 (12)	0.0248 (4)	0.3102
Moona	0.76663 (18)	−0.51815 (15)	−0.41333 (12)	0.0248 (4)	0.2084
Mzoca	0.26840 (10)	0.03017 (7)	−0.45307 (7)	0.0125 (2)	0.4968
Mzona	0.26840 (10)	0.03017 (7)	−0.45307 (7)	0.0125 (2)	0.2546
Mzica	0.2628 (3)	0.9919 (3)	−0.42034 (18)	0.0176 (7)	0.1988
Mzina	0.2628 (3)	0.9919 (3)	−0.42034 (18)	0.0176 (7)	0.0498
T1oosi	−0.50762 (7)	0.34005 (4)	−0.60478 (4)	0.00540 (11)	0.8554
T1ooal	−0.50762 (7)	0.34005 (4)	−0.60478 (4)	0.00540 (11)	0.1446
T1moal	−0.49943 (8)	0.31568 (4)	−0.38203 (4)	0.00573 (13)	0.7626
T1mosi	−0.49943 (8)	0.31568 (4)	−0.38203 (4)	0.00573 (13)	0.2373
T1ozal	0.00396 (8)	0.16441 (4)	−0.38999 (4)	0.00579 (13)	0.7393
T1ozsi	0.00396 (8)	0.16441 (4)	−0.38999 (4)	0.00579 (13)	0.2607
T1mzsi	0.00500 (7)	0.81717 (4)	−0.38674 (4)	0.00517 (11)	0.8152
T1mzal	0.00500 (7)	0.81717 (4)	−0.38674 (4)	0.00517 (11)	0.1848
T2ooal	−0.81262 (7)	0.61069 (4)	−0.34243 (4)	0.00629 (13)	0.5537
T2oosi	−0.81262 (7)	0.61069 (4)	−0.34243 (4)	0.00629 (13)	0.4463
T2mosi	−0.82238 (7)	0.38098 (4)	−0.31921 (4)	0.00535 (12)	0.7663
T2moal	−0.82238 (7)	0.38098 (4)	−0.31921 (4)	0.00535 (12)	0.2337
T2ozsi	−0.32006 (7)	0.10635 (4)	−0.34150 (4)	0.00650 (12)	0.9699
T2ozal	−0.32006 (7)	0.10635 (4)	−0.34150 (4)	0.00650 (12)	0.0302
T2mzal	−0.81748 (8)	0.37606 (4)	−0.82335 (4)	0.00561 (13)	0.6711
T2mzsi	−0.81748 (8)	0.37606 (4)	−0.82335 (4)	0.00561 (13)	0.3289
Oa1o	0.50877 (7)	−0.37179 (4)	−0.50884 (3)	0.01408 (13)
Oa1z	−0.00374 (8)	0.12740 (4)	−0.51178 (4)	0.01652 (14)
Oa2o	0.42103 (5)	0.00941 (3)	−0.13957 (3)	0.00855 (10)
Oa2z	0.57594 (5)	−0.00858 (3)	−0.36195 (3)	0.00869 (10)
Oboo	0.31909 (6)	−0.39820 (4)	−0.40825 (4)	0.01400 (13)
Obmo	0.18860 (8)	0.14687 (4)	−0.12746 (6)	0.02235 (19)
Oboz	0.19536 (7)	−0.10187 (4)	−0.59564 (4)	0.01439 (13)
Obmz	0.18150 (7)	0.14613 (4)	−0.61557 (5)	0.02019 (17)
Ocoo	0.51223 (6)	−0.21738 (3)	−0.36364 (3)	0.01138 (11)
Ocmo	0.48887 (6)	−0.18198 (4)	−0.60817 (3)	0.01213 (11)
Ocoz	0.48567 (6)	0.20584 (3)	−0.14591 (3)	0.01129 (11)
Ocmz	−0.01066 (6)	0.30910 (4)	−0.60181 (3)	0.01331 (11)
Odoo	0.80708 (6)	−0.10745 (4)	−0.18920 (3)	0.01261 (11)
Odmo	0.19620 (7)	−0.13196 (4)	−0.78249 (4)	0.01773 (12)
Odoz	0.20319 (6)	0.10487 (3)	−0.30875 (4)	0.01378 (11)
Odmz	−0.18458 (7)	0.13728 (4)	−0.71403 (4)	0.01961 (14)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0075 (4)	0.0166 (5)	0.0114 (4)	0.0032 (3)	0.0002 (3)	−0.0062 (3)
Moina	0.0075 (4)	0.0166 (5)	0.0114 (4)	0.0032 (3)	0.0002 (3)	−0.0062 (3)
Mooca	0.0081 (4)	0.0472 (9)	0.0169 (5)	−0.0083 (5)	0.0067 (4)	−0.0200 (6)
Moona	0.0081 (4)	0.0472 (9)	0.0169 (5)	−0.0083 (5)	0.0067 (4)	−0.0200 (6)
Mzoca	0.0078 (3)	0.0158 (3)	0.0106 (3)	0.0028 (2)	0.0016 (2)	−0.0040 (2)
Mzona	0.0078 (3)	0.0158 (3)	0.0106 (3)	0.0028 (2)	0.0016 (2)	−0.0040 (2)
Mzica	0.0023 (7)	0.0423 (16)	0.0060 (7)	−0.0011 (7)	0.0015 (5)	−0.0114 (9)
Mzina	0.0023 (7)	0.0423 (16)	0.0060 (7)	−0.0011 (7)	0.0015 (5)	−0.0114 (9)
T1oosi	0.00491 (16)	0.00747 (17)	0.00340 (14)	−0.00195 (12)	0.00157 (12)	−0.00008 (12)
T1ooal	0.00491 (16)	0.00747 (17)	0.00340 (14)	−0.00195 (12)	0.00157 (12)	−0.00008 (12)
T1moal	0.00608 (18)	0.00781 (19)	0.00308 (16)	0.00250 (14)	0.00185 (14)	−0.00015 (13)
T1mosi	0.00608 (18)	0.00781 (19)	0.00308 (16)	0.00250 (14)	0.00185 (14)	−0.00015 (13)
T1ozal	0.00589 (18)	0.00667 (18)	0.00426 (16)	−0.00165 (13)	0.00175 (14)	0.00053 (13)
T1ozsi	0.00589 (18)	0.00667 (18)	0.00426 (16)	−0.00165 (13)	0.00175 (14)	0.00053 (13)
T1mzsi	0.00530 (16)	0.00720 (16)	0.00254 (14)	0.00252 (12)	0.00134 (12)	−0.00033 (11)
T1mzal	0.00530 (16)	0.00720 (16)	0.00254 (14)	0.00252 (12)	0.00134 (12)	−0.00033 (11)
T2ooal	0.00519 (18)	0.00542 (17)	0.00699 (17)	0.00021 (13)	0.00158 (14)	0.00015 (13)
T2oosi	0.00519 (18)	0.00542 (17)	0.00699 (17)	0.00021 (13)	0.00158 (14)	0.00015 (13)
T2mosi	0.00453 (16)	0.00381 (15)	0.00652 (16)	0.00024 (11)	0.00128 (13)	0.00097 (12)
T2moal	0.00453 (16)	0.00381 (15)	0.00652 (16)	0.00024 (11)	0.00128 (13)	0.00097 (12)
T2ozsi	0.00520 (16)	0.00504 (15)	0.00767 (16)	0.00029 (11)	0.00155 (13)	−0.00089 (12)
T2ozal	0.00520 (16)	0.00504 (15)	0.00767 (16)	0.00029 (11)	0.00155 (13)	−0.00089 (12)
T2mzal	0.00475 (17)	0.00590 (17)	0.00606 (17)	0.00004 (13)	0.00222 (14)	0.00097 (13)
T2mzsi	0.00475 (17)	0.00590 (17)	0.00606 (17)	0.00004 (13)	0.00222 (14)	0.00097 (13)
Oa1o	0.0208 (2)	0.01613 (17)	0.00795 (14)	0.00139 (14)	0.00869 (14)	0.00111 (12)
Oa1z	0.0261 (2)	0.01898 (19)	0.00902 (15)	0.00551 (16)	0.01151 (15)	0.00376 (13)
Oa2o	0.00789 (13)	0.00787 (13)	0.00919 (13)	0.00164 (9)	0.00284 (11)	0.00282 (10)
Oa2z	0.00803 (13)	0.00765 (13)	0.00894 (13)	−0.00183 (9)	0.00248 (10)	0.00042 (10)
Oboo	0.01205 (16)	0.01086 (15)	0.02125 (19)	−0.00345 (11)	0.00984 (15)	−0.00236 (13)
Obmo	0.0153 (2)	0.01389 (18)	0.0430 (3)	−0.00172 (14)	0.0188 (2)	−0.00764 (19)
Oboz	0.01349 (17)	0.00984 (15)	0.0238 (2)	−0.00106 (12)	0.01231 (16)	−0.00191 (13)
Obmz	0.01427 (19)	0.01525 (18)	0.0362 (3)	0.00117 (14)	0.0167 (2)	−0.00462 (18)
Ocoo	0.01149 (15)	0.01179 (15)	0.01101 (14)	−0.00159 (11)	0.00525 (12)	0.00008 (11)
Ocmo	0.00998 (15)	0.01420 (16)	0.00891 (14)	0.00555 (11)	0.00125 (11)	−0.00067 (11)
Ocoz	0.01025 (15)	0.01038 (14)	0.01147 (14)	−0.00357 (11)	0.00331 (12)	0.00045 (11)
Ocmz	0.01535 (17)	0.01162 (15)	0.00866 (14)	0.00464 (12)	0.00166 (12)	−0.00213 (11)
Odoo	0.01093 (15)	0.01145 (15)	0.00989 (14)	0.00046 (11)	−0.00053 (12)	0.00123 (11)
Odmo	0.01223 (17)	0.01278 (17)	0.01529 (17)	0.00202 (12)	−0.00493 (13)	−0.00517 (13)
Odoz	0.01237 (16)	0.01001 (15)	0.01029 (15)	0.00056 (11)	−0.00290 (12)	0.00083 (11)
Odmz	0.01326 (18)	0.01591 (19)	0.01637 (19)	0.00248 (13)	−0.00495 (14)	−0.00414 (15)

(28-88_neutron_split_oxygen)

Crystal data

Al1.66Ca0.66Na0.34O8Si2.34	V = 1334.41 (5) Å^3
Mr = 272.8	Z = 8
Triclinic, I1	F(000) = 1082
Hall symbol: -I	Dx = 2.716 Mg m^−3
a = 8.1635 (2) Å	Neutron radiation, λ = 0.4-3.5 Å
b = 12.8615 (2) Å	µ = 0.27 mm^−1
c = 14.1936 (3) Å	T = 100 K
α = 93.5104 (19)°	Cubic, grey
β = 116.124 (2)°	2 × 2 × 2 × 2 (radius) mm
γ = 90.5297 (13)°

Data collection

Single Crystal Diffractometer	34175 independent reflections
Radiation source: spallation neutron source	31585 reflections with I > 3σ(I)
Time–of–flight resolved scans	θmax = 30.7°, θmin = 1.6°
Absorption correction: analytical	h = −15→16
	k = −25→25
34175 measured reflections	l = −28→28

Refinement

Refinement on F^2	119 constraints
R[F^2 > 2σ(F^2)] = 0.068	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0100000007I^2)
wR(F^2) = 0.244	(Δ/σ)max = 0.015
S = 1.81	Δρmax = 1.59 e Å^−3
34175 reflections	Δρmin = −1.83 e Å^−3
371 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 21.1 (8)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77451 (15)	−0.46549 (10)	−0.45451 (9)	0.0137 (3)	0.3142
Moina	0.77451 (15)	−0.46549 (10)	−0.45451 (9)	0.0137 (3)	0.1672
Mooca	0.76659 (17)	−0.51817 (14)	−0.41337 (11)	0.0243 (4)	0.3102
Moona	0.76659 (17)	−0.51817 (14)	−0.41337 (11)	0.0243 (4)	0.2084
Mzoca	0.26831 (10)	0.03022 (6)	−0.45315 (6)	0.01240 (19)	0.4968
Mzona	0.26831 (10)	0.03022 (6)	−0.45315 (6)	0.01240 (19)	0.2546
Mzica	0.2631 (3)	0.9922 (3)	−0.42036 (17)	0.0175 (7)	0.1988
Mzina	0.2631 (3)	0.9922 (3)	−0.42036 (17)	0.0175 (7)	0.0498
T1oosi	−0.50756 (6)	0.34002 (4)	−0.60476 (3)	0.00525 (11)	0.8554
T1ooal	−0.50756 (6)	0.34002 (4)	−0.60476 (3)	0.00525 (11)	0.1446
T1moal	−0.49952 (7)	0.31568 (4)	−0.38200 (4)	0.00565 (12)	0.7626
T1mosi	−0.49952 (7)	0.31568 (4)	−0.38200 (4)	0.00565 (12)	0.2373
T1ozal	0.00393 (7)	0.16448 (4)	−0.38999 (4)	0.00570 (12)	0.7393
T1ozsi	0.00393 (7)	0.16448 (4)	−0.38999 (4)	0.00570 (12)	0.2607
T1mzsi	0.00501 (6)	0.81718 (4)	−0.38675 (3)	0.00515 (11)	0.8152
T1mzal	0.00501 (6)	0.81718 (4)	−0.38675 (3)	0.00515 (11)	0.1848
T2ooal	−0.81252 (7)	0.61071 (4)	−0.34244 (4)	0.00621 (12)	0.5537
T2oosi	−0.81252 (7)	0.61071 (4)	−0.34244 (4)	0.00621 (12)	0.4463
T2mosi	−0.82248 (6)	0.38098 (4)	−0.31922 (4)	0.00532 (11)	0.7663
T2moal	−0.82248 (6)	0.38098 (4)	−0.31922 (4)	0.00532 (11)	0.2337
T2ozsi	−0.32010 (6)	0.10636 (4)	−0.34144 (4)	0.00647 (11)	0.9699
T2ozal	−0.32010 (6)	0.10636 (4)	−0.34144 (4)	0.00647 (11)	0.0302
T2mzal	−0.81749 (7)	0.37607 (4)	−0.82333 (4)	0.00545 (12)	0.6711
T2mzsi	−0.81749 (7)	0.37607 (4)	−0.82333 (4)	0.00545 (12)	0.3289
Oa1oo	0.5154 (3)	−0.3710 (2)	−0.5077 (2)	0.0122 (4)	0.7772
Oa1oi	0.4867 (9)	−0.3757 (6)	−0.5128 (7)	0.0066 (9)	0.2238
Oa1zo	−0.01082 (15)	0.12657 (11)	−0.51324 (12)	0.0115 (3)	0.7744
Oa1zi	0.0258 (5)	0.1297 (5)	−0.5056 (5)	0.0131 (8)	0.2256
Oa2o	0.42108 (5)	0.00943 (3)	−0.13957 (3)	0.00854 (9)
Oa2z	0.57593 (5)	−0.00857 (3)	−0.36193 (3)	0.00863 (9)
Obooo	0.3150 (7)	−0.3970 (4)	−0.4152 (2)	0.0099 (5)	0.5721
Obooi	0.3251 (10)	−0.3998 (6)	−0.3987 (3)	0.0091 (7)	0.4279
Obmoo	0.1803 (3)	0.14995 (18)	−0.13874 (12)	0.0123 (4)	0.5262
Obmoi	0.1974 (3)	0.14323 (19)	−0.11557 (13)	0.0110 (4)	0.4738
Obozo	0.1919 (5)	−0.0988 (3)	−0.6011 (2)	0.0092 (4)	0.6173
Obozi	0.2017 (9)	−0.1071 (5)	−0.5857 (4)	0.0105 (8)	0.3827
Obmzo	0.1859 (2)	0.14441 (13)	−0.60888 (9)	0.0107 (3)	0.642
Obmzi	0.1697 (4)	0.1503 (3)	−0.63207 (17)	0.0134 (6)	0.358
Ocoo	0.51221 (6)	−0.21739 (3)	−0.36361 (3)	0.01121 (10)
Ocmo	0.48891 (6)	−0.18204 (3)	−0.60812 (3)	0.01209 (10)
Ocoz	0.48567 (6)	0.20584 (3)	−0.14593 (3)	0.01136 (10)
Ocmz	−0.01065 (6)	0.30910 (3)	−0.60184 (3)	0.01327 (11)
Odooo	0.8145 (8)	−0.1077 (5)	−0.1922 (4)	0.0091 (5)	0.5587
Odooi	0.7978 (10)	−0.1072 (6)	−0.1852 (6)	0.0086 (6)	0.4413
Odmoo	0.2008 (4)	−0.1308 (2)	−0.78693 (16)	0.0111 (3)	0.6608
Odmoi	0.1859 (7)	−0.1337 (4)	−0.7727 (3)	0.0105 (6)	0.3392
Odozo	0.2092 (5)	0.1047 (3)	−0.3125 (2)	0.0082 (4)	0.6088
Odozi	0.1928 (8)	0.1050 (5)	−0.3020 (4)	0.0093 (6)	0.3912
Odmzo	−0.1805 (2)	0.13823 (13)	−0.71706 (11)	0.0129 (3)	0.7445
Odmzi	−0.1987 (6)	0.1318 (4)	−0.7021 (3)	0.0122 (7)	0.2555

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0075 (4)	0.0170 (4)	0.0114 (4)	0.0036 (3)	0.0003 (3)	−0.0064 (3)
Moina	0.0075 (4)	0.0170 (4)	0.0114 (4)	0.0036 (3)	0.0003 (3)	−0.0064 (3)
Mooca	0.0083 (4)	0.0464 (9)	0.0159 (5)	−0.0082 (4)	0.0061 (3)	−0.0191 (5)
Moona	0.0083 (4)	0.0464 (9)	0.0159 (5)	−0.0082 (4)	0.0061 (3)	−0.0191 (5)
Mzoca	0.0081 (2)	0.0155 (3)	0.0103 (3)	0.00309 (19)	0.0015 (2)	−0.0038 (2)
Mzona	0.0081 (2)	0.0155 (3)	0.0103 (3)	0.00309 (19)	0.0015 (2)	−0.0038 (2)
Mzica	0.0024 (6)	0.0419 (15)	0.0058 (7)	−0.0015 (7)	0.0013 (5)	−0.0115 (8)
Mzina	0.0024 (6)	0.0419 (15)	0.0058 (7)	−0.0015 (7)	0.0013 (5)	−0.0115 (8)
T1oosi	0.00484 (15)	0.00750 (16)	0.00311 (13)	−0.00185 (11)	0.00156 (11)	0.00008 (11)
T1ooal	0.00484 (15)	0.00750 (16)	0.00311 (13)	−0.00185 (11)	0.00156 (11)	0.00008 (11)
T1moal	0.00603 (17)	0.00790 (17)	0.00296 (15)	0.00256 (13)	0.00194 (13)	0.00005 (12)
T1mosi	0.00603 (17)	0.00790 (17)	0.00296 (15)	0.00256 (13)	0.00194 (13)	0.00005 (12)
T1ozal	0.00563 (17)	0.00690 (17)	0.00413 (15)	−0.00162 (12)	0.00177 (13)	0.00052 (12)
T1ozsi	0.00563 (17)	0.00690 (17)	0.00413 (15)	−0.00162 (12)	0.00177 (13)	0.00052 (12)
T1mzsi	0.00535 (15)	0.00734 (15)	0.00233 (13)	0.00263 (11)	0.00132 (11)	−0.00016 (11)
T1mzal	0.00535 (15)	0.00734 (15)	0.00233 (13)	0.00263 (11)	0.00132 (11)	−0.00016 (11)
T2ooal	0.00517 (16)	0.00538 (16)	0.00679 (16)	0.00020 (12)	0.00148 (13)	0.00033 (12)
T2oosi	0.00517 (16)	0.00538 (16)	0.00679 (16)	0.00020 (12)	0.00148 (13)	0.00033 (12)
T2mosi	0.00436 (15)	0.00380 (14)	0.00645 (15)	0.00022 (10)	0.00108 (12)	0.00099 (11)
T2moal	0.00436 (15)	0.00380 (14)	0.00645 (15)	0.00022 (10)	0.00108 (12)	0.00099 (11)
T2ozsi	0.00508 (15)	0.00508 (14)	0.00768 (15)	0.00037 (11)	0.00154 (12)	−0.00080 (11)
T2ozal	0.00508 (15)	0.00508 (14)	0.00768 (15)	0.00037 (11)	0.00154 (12)	−0.00080 (11)
T2mzal	0.00445 (16)	0.00584 (16)	0.00575 (16)	0.00007 (12)	0.00188 (13)	0.00115 (12)
T2mzsi	0.00445 (16)	0.00584 (16)	0.00575 (16)	0.00007 (12)	0.00188 (13)	0.00115 (12)
Oa1oo	0.0138 (7)	0.0175 (3)	0.0072 (3)	−0.0025 (4)	0.0065 (5)	−0.0001 (2)
Oa1oi	0.0056 (15)	0.0105 (12)	0.0057 (9)	0.0034 (11)	0.0040 (12)	0.0022 (9)
Oa1zo	0.0137 (5)	0.0166 (3)	0.0072 (3)	0.0040 (3)	0.0070 (4)	0.0032 (2)
Oa1zi	0.0033 (11)	0.0318 (13)	0.0058 (9)	−0.0043 (10)	0.0036 (9)	0.0010 (7)
Oa2o	0.00790 (13)	0.00800 (12)	0.00914 (12)	0.00163 (9)	0.00293 (10)	0.00282 (9)
Oa2z	0.00798 (12)	0.00770 (12)	0.00871 (12)	−0.00179 (9)	0.00236 (10)	0.00048 (9)
Obooo	0.0107 (5)	0.0108 (4)	0.0084 (8)	−0.0028 (3)	0.0047 (7)	−0.0003 (7)
Obooi	0.0104 (9)	0.0107 (5)	0.0085 (11)	−0.0025 (5)	0.0063 (10)	0.0002 (9)
Obmoo	0.0121 (5)	0.0118 (4)	0.0148 (6)	0.0030 (3)	0.0073 (5)	0.0026 (5)
Obmoi	0.0097 (5)	0.0121 (5)	0.0127 (6)	0.0006 (3)	0.0066 (5)	−0.0006 (5)
Obozo	0.0108 (4)	0.0069 (6)	0.0126 (7)	0.0003 (4)	0.0072 (5)	0.0028 (4)
Obozi	0.0150 (9)	0.0070 (7)	0.0150 (13)	0.0025 (5)	0.0109 (10)	0.0057 (7)
Obmzo	0.0090 (3)	0.0126 (3)	0.0125 (4)	0.0034 (2)	0.0065 (4)	0.0013 (4)
Obmzi	0.0150 (8)	0.0174 (6)	0.0122 (8)	0.0045 (5)	0.0097 (8)	0.0030 (7)
Ocoo	0.01152 (14)	0.01165 (14)	0.01072 (13)	−0.00152 (10)	0.00524 (11)	0.00028 (10)
Ocmo	0.00993 (14)	0.01436 (15)	0.00862 (13)	0.00560 (11)	0.00112 (11)	−0.00063 (10)
Ocoz	0.01045 (14)	0.01040 (13)	0.01148 (13)	−0.00370 (10)	0.00339 (11)	0.00031 (10)
Ocmz	0.01530 (16)	0.01177 (15)	0.00855 (13)	0.00462 (11)	0.00174 (11)	−0.00223 (10)
Odooo	0.0067 (9)	0.0128 (4)	0.0068 (6)	0.0007 (5)	0.0020 (4)	0.0016 (4)
Odooi	0.0071 (11)	0.0099 (4)	0.0090 (9)	0.0008 (6)	0.0038 (4)	0.0006 (5)
Odmoo	0.0092 (4)	0.0130 (3)	0.0071 (5)	0.0018 (3)	0.0005 (3)	−0.0033 (3)
Odmoi	0.0092 (8)	0.0120 (5)	0.0064 (9)	−0.0016 (5)	0.0004 (5)	−0.0032 (6)
Odozo	0.0086 (6)	0.0091 (3)	0.0050 (5)	0.0006 (3)	0.0013 (3)	0.0009 (3)
Odozi	0.0081 (9)	0.0126 (5)	0.0065 (9)	0.0012 (5)	0.0026 (4)	0.0003 (6)
Odmzo	0.0107 (4)	0.0142 (3)	0.0089 (4)	0.0000 (3)	0.0001 (2)	−0.0009 (2)
Odmzi	0.0045 (8)	0.0190 (11)	0.0107 (12)	0.0024 (6)	0.0016 (7)	−0.0037 (8)

(55-88_neutron_single_oxygen)

Crystal data

Al1.75Ca0.75Na0.25O8Si2.25	V = 1334.35 (3) Å^3
Mr = 274.2	Z = 8
Triclinic, I1	F(000) = 1088
Hall symbol: -I	Dx = 2.73 Mg m^−3
a = 8.1652 (1) Å	Neutron radiation, λ = 0.4-3.5 Å
b = 12.8633 (1) Å	µ = 0.27 mm^−1
c = 14.1832 (1) Å	T = 100 K
α = 93.4685 (10)°	Cubic, green
β = 116.0729 (11)°	2 × 2 × 2 × 2 (radius) mm
γ = 90.7300 (7)°

Data collection

Single Crystal Diffractometer	43445 independent reflections
Radiation source: spallation neutron source	39073 reflections with I > 3σ(I)
Time–of–flight resolved scans	θmax = 63.7°, θmin = 2.7°
Absorption correction: analytical	h = −16→16
	k = −25→26
43445 measured reflections	l = −28→28

Refinement

Refinement on F^2	108 constraints
R[F^2 > 2σ(F^2)] = 0.060	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F^2) = 0.216	(Δ/σ)max = 0.023
S = 1.42	Δρmax = 3.99 e Å^−3
43445 reflections	Δρmin = −3.90 e Å^−3
289 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 55.6 (11)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77467 (12)	−0.46446 (8)	−0.45542 (7)	0.0117 (2)	0.3524
Moina	0.77467 (12)	−0.46446 (8)	−0.45542 (7)	0.0117 (2)	0.1184
Mooca	0.76649 (12)	−0.51789 (11)	−0.41232 (8)	0.0209 (3)	0.3497
Moona	0.76649 (12)	−0.51789 (11)	−0.41232 (8)	0.0209 (3)	0.1795
Mzoca	0.26773 (7)	0.03046 (5)	−0.45354 (5)	0.01063 (14)	0.5953
Mzona	0.26773 (7)	0.03046 (5)	−0.45354 (5)	0.01063 (14)	0.1528
Mzica	0.2628 (2)	0.9948 (2)	−0.42072 (14)	0.0145 (5)	0.2026
Mzina	0.2628 (2)	0.9948 (2)	−0.42072 (14)	0.0145 (5)	0.0493
T1oosi	−0.50758 (5)	0.34111 (3)	−0.60440 (3)	0.00488 (9)	0.913
T1ooal	−0.50758 (5)	0.34111 (3)	−0.60440 (3)	0.00488 (9)	0.087
T1moal	−0.49976 (6)	0.31541 (4)	−0.38142 (3)	0.00544 (10)	0.7967
T1mosi	−0.49976 (6)	0.31541 (4)	−0.38142 (3)	0.00544 (10)	0.2033
T1ozal	0.00325 (6)	0.16419 (4)	−0.38935 (3)	0.00516 (10)	0.8802
T1ozsi	0.00325 (6)	0.16419 (4)	−0.38935 (3)	0.00516 (10)	0.1198
T1mzsi	0.00509 (5)	0.81731 (3)	−0.38720 (3)	0.00481 (9)	0.9021
T1mzal	0.00509 (5)	0.81731 (3)	−0.38720 (3)	0.00481 (9)	0.0979
T2ooal	−0.81281 (6)	0.61120 (4)	−0.34275 (4)	0.00619 (11)	0.7672
T2oosi	−0.81281 (6)	0.61120 (4)	−0.34275 (4)	0.00619 (11)	0.2328
T2mosi	−0.82338 (5)	0.38122 (3)	−0.31865 (3)	0.00605 (9)	0.9591
T2moal	−0.82338 (5)	0.38122 (3)	−0.31865 (3)	0.00605 (9)	0.0409
T2ozsi	−0.32148 (5)	0.10588 (3)	−0.34168 (3)	0.00632 (9)	0.9475
T2ozal	−0.32148 (5)	0.10588 (3)	−0.34168 (3)	0.00632 (9)	0.0524
T2mzal	−0.81740 (6)	0.37558 (4)	−0.82351 (3)	0.00553 (10)	0.7777
T2mzsi	−0.81740 (6)	0.37558 (4)	−0.82351 (3)	0.00553 (10)	0.2223
Oa1o	0.50946 (6)	−0.37273 (3)	−0.50864 (3)	0.01347 (10)
Oa1z	−0.00541 (6)	0.12665 (3)	−0.51211 (3)	0.01546 (11)
Oa2o	0.42270 (4)	0.00986 (3)	−0.13967 (2)	0.00786 (7)
Oa2z	0.57406 (4)	−0.00876 (3)	−0.36231 (2)	0.00786 (7)
Oboo	0.31969 (5)	−0.39932 (3)	−0.40915 (3)	0.01399 (10)
Obmo	0.18945 (6)	0.14619 (4)	−0.12868 (5)	0.02362 (16)
Oboz	0.19699 (5)	−0.10102 (3)	−0.59549 (3)	0.01457 (11)
Obmz	0.18110 (6)	0.14537 (3)	−0.61411 (4)	0.01989 (14)
Ocoo	0.51175 (4)	−0.21900 (3)	−0.36403 (3)	0.00992 (8)
Ocmo	0.49031 (4)	−0.18116 (3)	−0.60788 (3)	0.01051 (8)
Ocoz	0.48586 (4)	0.20589 (3)	−0.14730 (3)	0.01005 (8)
Ocmz	−0.00929 (5)	0.30863 (3)	−0.60053 (3)	0.01175 (9)
Odoo	0.80853 (5)	−0.10689 (3)	−0.18835 (3)	0.01259 (9)
Odmo	0.19773 (5)	−0.13170 (3)	−0.78208 (3)	0.01883 (10)
Odoz	0.20389 (5)	0.10417 (3)	−0.30921 (3)	0.01425 (9)
Odmz	−0.18357 (6)	0.13818 (4)	−0.71378 (3)	0.02158 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0061 (3)	0.0139 (4)	0.0107 (3)	0.0033 (2)	0.0002 (2)	−0.0049 (2)
Moina	0.0061 (3)	0.0139 (4)	0.0107 (3)	0.0033 (2)	0.0002 (2)	−0.0049 (2)
Mooca	0.0071 (3)	0.0382 (6)	0.0153 (4)	−0.0072 (3)	0.0055 (3)	−0.0166 (4)
Moona	0.0071 (3)	0.0382 (6)	0.0153 (4)	−0.0072 (3)	0.0055 (3)	−0.0166 (4)
Mzoca	0.00654 (17)	0.0134 (2)	0.00927 (19)	0.00258 (14)	0.00146 (15)	−0.00305 (16)
Mzona	0.00654 (17)	0.0134 (2)	0.00927 (19)	0.00258 (14)	0.00146 (15)	−0.00305 (16)
Mzica	0.0026 (5)	0.0318 (11)	0.0070 (5)	0.0010 (5)	0.0012 (4)	−0.0082 (6)
Mzina	0.0026 (5)	0.0318 (11)	0.0070 (5)	0.0010 (5)	0.0012 (4)	−0.0082 (6)
T1oosi	0.00450 (11)	0.00618 (15)	0.00367 (11)	−0.00134 (9)	0.00164 (9)	−0.00017 (9)
T1ooal	0.00450 (11)	0.00618 (15)	0.00367 (11)	−0.00134 (9)	0.00164 (9)	−0.00017 (9)
T1moal	0.00590 (13)	0.00660 (17)	0.00363 (13)	0.00179 (11)	0.00197 (11)	−0.00033 (10)
T1mosi	0.00590 (13)	0.00660 (17)	0.00363 (13)	0.00179 (11)	0.00197 (11)	−0.00033 (10)
T1ozal	0.00491 (13)	0.00612 (17)	0.00410 (13)	−0.00131 (11)	0.00171 (11)	0.00034 (10)
T1ozsi	0.00491 (13)	0.00612 (17)	0.00410 (13)	−0.00131 (11)	0.00171 (11)	0.00034 (10)
T1mzsi	0.00469 (11)	0.00627 (15)	0.00318 (11)	0.00221 (9)	0.00148 (9)	−0.00020 (9)
T1mzal	0.00469 (11)	0.00627 (15)	0.00318 (11)	0.00221 (9)	0.00148 (9)	−0.00020 (9)
T2ooal	0.00428 (13)	0.00505 (17)	0.00782 (15)	0.00009 (10)	0.00144 (11)	−0.00014 (11)
T2oosi	0.00428 (13)	0.00505 (17)	0.00782 (15)	0.00009 (10)	0.00144 (11)	−0.00014 (11)
T2mosi	0.00432 (12)	0.00427 (14)	0.00781 (13)	0.00047 (9)	0.00103 (10)	0.00079 (9)
T2moal	0.00432 (12)	0.00427 (14)	0.00781 (13)	0.00047 (9)	0.00103 (10)	0.00079 (9)
T2ozsi	0.00427 (11)	0.00465 (14)	0.00854 (13)	−0.00006 (9)	0.00163 (10)	−0.00086 (9)
T2ozal	0.00427 (11)	0.00465 (14)	0.00854 (13)	−0.00006 (9)	0.00163 (10)	−0.00086 (9)
T2mzal	0.00434 (13)	0.00538 (16)	0.00674 (14)	0.00008 (10)	0.00226 (11)	0.00103 (10)
T2mzsi	0.00434 (13)	0.00538 (16)	0.00674 (14)	0.00008 (10)	0.00226 (11)	0.00103 (10)
Oa1o	0.02185 (15)	0.01337 (15)	0.00772 (11)	0.00095 (11)	0.00888 (11)	0.00046 (9)
Oa1z	0.02695 (18)	0.01497 (16)	0.00915 (12)	0.00484 (12)	0.01190 (12)	0.00288 (9)
Oa2o	0.00666 (9)	0.00713 (12)	0.00910 (10)	0.00178 (7)	0.00258 (8)	0.00242 (7)
Oa2z	0.00654 (9)	0.00692 (12)	0.00863 (10)	−0.00148 (7)	0.00209 (8)	0.00005 (7)
Oboo	0.01017 (11)	0.01019 (14)	0.02391 (16)	−0.00394 (9)	0.01037 (11)	−0.00390 (11)
Obmo	0.01413 (14)	0.01337 (17)	0.0493 (3)	−0.00167 (11)	0.02084 (17)	−0.00901 (16)
Oboz	0.01206 (12)	0.00886 (14)	0.02741 (17)	−0.00227 (9)	0.01360 (12)	−0.00334 (11)
Obmz	0.01404 (14)	0.01407 (17)	0.0385 (2)	0.00144 (11)	0.01851 (16)	−0.00303 (14)
Ocoo	0.01017 (11)	0.00922 (13)	0.01042 (11)	−0.00140 (8)	0.00476 (9)	−0.00037 (8)
Ocmo	0.00869 (10)	0.01143 (13)	0.00891 (11)	0.00421 (8)	0.00164 (8)	−0.00047 (8)
Ocoz	0.00872 (10)	0.00920 (13)	0.01053 (11)	−0.00316 (8)	0.00294 (8)	−0.00052 (8)
Ocmz	0.01344 (12)	0.00982 (13)	0.00839 (11)	0.00390 (9)	0.00172 (9)	−0.00180 (8)
Odoo	0.01008 (11)	0.01057 (14)	0.01030 (11)	0.00089 (9)	−0.00177 (9)	0.00088 (9)
Odmo	0.01125 (13)	0.01240 (16)	0.01786 (15)	0.00262 (10)	−0.00636 (10)	−0.00673 (11)
Odoz	0.01218 (12)	0.00890 (14)	0.01111 (12)	0.00100 (9)	−0.00453 (9)	0.00059 (9)
Odmz	0.01408 (14)	0.01559 (18)	0.01827 (16)	0.00330 (11)	−0.00742 (12)	−0.00578 (12)

(55-88_neutron_split_oxygen)

Crystal data

Al1.75Ca0.75Na0.25O8Si2.25	V = 1334.35 (3) Å^3
Mr = 274.2	Z = 8
Triclinic, I1	F(000) = 1088
Hall symbol: -I	Dx = 2.73 Mg m^−3
a = 8.1652 (1) Å	Neutron radiation, λ = 0.4-3.5 Å
b = 12.8633 (1) Å	µ = 0.27 mm^−1
c = 14.1832 (1) Å	T = 100 K
α = 93.4685 (10)°	Cubic, green
β = 116.0729 (11)°	2 × 2 × 2 × 2 (radius) mm
γ = 90.7300 (7)°

Data collection

Single Crystal Diffractometer	43445 independent reflections
Radiation source: spallation neutron source	39073 reflections with I > 3σ(I)
Time–of–flight resolved scans	θmax = 63.7°, θmin = 2.7°
Absorption correction: analytical	h = −16→16
	k = −25→26
43445 measured reflections	l = −28→28

Refinement

Refinement on F^2	130 constraints
R[F^2 > 2σ(F^2)] = 0.046	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F^2) = 0.184	(Δ/σ)max = 0.022
S = 1.21	Δρmax = 1.32 e Å^−3
43445 reflections	Δρmin = −1.15 e Å^−3
379 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 58.5 (10)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77460 (10)	−0.46438 (7)	−0.45553 (6)	0.01145 (19)	0.3524
Moina	0.77460 (10)	−0.46438 (7)	−0.45553 (6)	0.01145 (19)	0.1184
Mooca	0.76647 (10)	−0.51781 (9)	−0.41250 (7)	0.0207 (2)	0.3497
Moona	0.76647 (10)	−0.51781 (9)	−0.41250 (7)	0.0207 (2)	0.1795
Mzoca	0.26762 (6)	0.03046 (4)	−0.45370 (4)	0.01049 (12)	0.5953
Mzona	0.26762 (6)	0.03046 (4)	−0.45370 (4)	0.01049 (12)	0.1528
Mzica	0.26305 (18)	0.99509 (17)	−0.42056 (12)	0.0148 (4)	0.2026
Mzina	0.26305 (18)	0.99509 (17)	−0.42056 (12)	0.0148 (4)	0.0493
T1oosi	−0.50757 (4)	0.34108 (3)	−0.60439 (2)	0.00474 (7)	0.913
T1ooal	−0.50757 (4)	0.34108 (3)	−0.60439 (2)	0.00474 (7)	0.087
T1moal	−0.49990 (5)	0.31537 (3)	−0.38140 (3)	0.00542 (9)	0.7967
T1mosi	−0.49990 (5)	0.31537 (3)	−0.38140 (3)	0.00542 (9)	0.2033
T1ozal	0.00328 (5)	0.16424 (3)	−0.38934 (3)	0.00506 (9)	0.8802
T1ozsi	0.00328 (5)	0.16424 (3)	−0.38934 (3)	0.00506 (9)	0.1198
T1mzsi	0.00510 (4)	0.81734 (3)	−0.38720 (2)	0.00477 (7)	0.9021
T1mzal	0.00510 (4)	0.81734 (3)	−0.38720 (2)	0.00477 (7)	0.0979
T2ooal	−0.81268 (5)	0.61120 (3)	−0.34277 (3)	0.00605 (9)	0.7672
T2oosi	−0.81268 (5)	0.61120 (3)	−0.34277 (3)	0.00605 (9)	0.2328
T2mosi	−0.82336 (4)	0.38124 (3)	−0.31866 (3)	0.00595 (8)	0.9591
T2moal	−0.82336 (4)	0.38124 (3)	−0.31866 (3)	0.00595 (8)	0.0409
T2ozsi	−0.32145 (4)	0.10588 (3)	−0.34158 (3)	0.00631 (8)	0.9475
T2ozal	−0.32145 (4)	0.10588 (3)	−0.34158 (3)	0.00631 (8)	0.0524
T2mzal	−0.81741 (5)	0.37557 (3)	−0.82353 (3)	0.00532 (9)	0.7777
T2mzsi	−0.81741 (5)	0.37557 (3)	−0.82353 (3)	0.00532 (9)	0.2223
Oa1oo	0.5180 (2)	−0.37151 (18)	−0.50714 (18)	0.0111 (3)	0.7016
Oa1oi	0.4899 (5)	−0.3764 (3)	−0.5122 (4)	0.0065 (5)	0.2984
Oa1zo	−0.01392 (11)	0.12548 (9)	−0.51425 (9)	0.0093 (2)	0.7146
Oa1zi	0.0221 (3)	0.1295 (3)	−0.5054 (2)	0.0128 (5)	0.2854
Oa2o	0.42272 (3)	0.00985 (2)	−0.13969 (2)	0.00781 (6)
Oa2z	0.57410 (3)	−0.00873 (2)	−0.362291 (19)	0.00782 (6)
Obooo	0.3146 (4)	−0.3981 (2)	−0.41630 (12)	0.0090 (3)	0.5849
Obooi	0.3276 (5)	−0.4011 (3)	−0.39854 (17)	0.0087 (5)	0.4151
Obmoo	0.18081 (16)	0.14921 (9)	−0.14068 (7)	0.0109 (2)	0.5329
Obmoi	0.19909 (17)	0.14257 (10)	−0.11515 (8)	0.0100 (2)	0.4671
Obozo	0.1912 (2)	−0.10011 (15)	−0.60245 (8)	0.0084 (2)	0.6253
Obozi	0.2079 (4)	−0.1029 (3)	−0.58234 (13)	0.0083 (4)	0.3747
Obmzo	0.18568 (11)	0.14455 (7)	−0.60814 (5)	0.01021 (16)	0.6893
Obmzi	0.1647 (3)	0.14858 (17)	−0.63420 (11)	0.0127 (4)	0.3107
Ocmo	0.49034 (4)	−0.18117 (2)	−0.60783 (2)	0.01042 (7)
Ocmz	−0.00926 (4)	0.30867 (2)	−0.60052 (2)	0.01170 (7)
Ocoo	0.51176 (4)	−0.21901 (2)	−0.36402 (2)	0.00982 (7)
Ocoz	0.48584 (4)	0.20586 (2)	−0.14730 (2)	0.01008 (7)
Odooo	0.8149 (5)	−0.1069 (3)	−0.1924 (3)	0.0089 (3)	0.5616
Odooi	0.8005 (6)	−0.1071 (4)	−0.1831 (3)	0.0076 (4)	0.4384
Odmoo	0.20216 (15)	−0.13016 (10)	−0.78679 (8)	0.01035 (18)	0.6656
Odmoi	0.1863 (3)	−0.13465 (19)	−0.77093 (15)	0.0104 (3)	0.3344
Odozo	0.2097 (2)	0.10441 (15)	−0.31390 (12)	0.0078 (2)	0.5969
Odozi	0.1942 (4)	0.1036 (2)	−0.30142 (18)	0.0084 (3)	0.4031
Odmzo	−0.17891 (10)	0.13948 (6)	−0.71767 (5)	0.01184 (15)	0.7127
Odmzi	−0.1983 (2)	0.13165 (16)	−0.70047 (13)	0.0110 (4)	0.2873

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0063 (2)	0.0143 (3)	0.0097 (2)	0.00379 (19)	0.00037 (19)	−0.0044 (2)
Moina	0.0063 (2)	0.0143 (3)	0.0097 (2)	0.00379 (19)	0.00037 (19)	−0.0044 (2)
Mooca	0.0071 (2)	0.0388 (5)	0.0139 (3)	−0.0068 (3)	0.0051 (2)	−0.0160 (3)
Moona	0.0071 (2)	0.0388 (5)	0.0139 (3)	−0.0068 (3)	0.0051 (2)	−0.0160 (3)
Mzoca	0.00637 (14)	0.0139 (2)	0.00845 (16)	0.00296 (12)	0.00113 (12)	−0.00301 (13)
Mzona	0.00637 (14)	0.0139 (2)	0.00845 (16)	0.00296 (12)	0.00113 (12)	−0.00301 (13)
Mzica	0.0033 (4)	0.0336 (9)	0.0052 (4)	0.0009 (4)	0.0009 (3)	−0.0080 (5)
Mzina	0.0033 (4)	0.0336 (9)	0.0052 (4)	0.0009 (4)	0.0009 (3)	−0.0080 (5)
T1oosi	0.00440 (9)	0.00653 (12)	0.00310 (9)	−0.00125 (8)	0.00156 (8)	0.00002 (7)
T1ooal	0.00440 (9)	0.00653 (12)	0.00310 (9)	−0.00125 (8)	0.00156 (8)	0.00002 (7)
T1moal	0.00594 (11)	0.00690 (14)	0.00327 (11)	0.00179 (9)	0.00192 (9)	−0.00016 (9)
T1mosi	0.00594 (11)	0.00690 (14)	0.00327 (11)	0.00179 (9)	0.00192 (9)	−0.00016 (9)
T1ozal	0.00472 (11)	0.00651 (14)	0.00368 (11)	−0.00125 (9)	0.00166 (9)	0.00036 (9)
T1ozsi	0.00472 (11)	0.00651 (14)	0.00368 (11)	−0.00125 (9)	0.00166 (9)	0.00036 (9)
T1mzsi	0.00478 (10)	0.00641 (12)	0.00276 (9)	0.00232 (8)	0.00133 (8)	0.00001 (7)
T1mzal	0.00478 (10)	0.00641 (12)	0.00276 (9)	0.00232 (8)	0.00133 (8)	0.00001 (7)
T2ooal	0.00423 (11)	0.00501 (14)	0.00761 (12)	0.00006 (9)	0.00147 (9)	0.00014 (9)
T2oosi	0.00423 (11)	0.00501 (14)	0.00761 (12)	0.00006 (9)	0.00147 (9)	0.00014 (9)
T2mosi	0.00438 (10)	0.00433 (12)	0.00752 (11)	0.00048 (8)	0.00107 (8)	0.00105 (8)
T2moal	0.00438 (10)	0.00433 (12)	0.00752 (11)	0.00048 (8)	0.00107 (8)	0.00105 (8)
T2ozsi	0.00423 (10)	0.00473 (12)	0.00852 (11)	0.00000 (8)	0.00163 (8)	−0.00077 (8)
T2ozal	0.00423 (10)	0.00473 (12)	0.00852 (11)	0.00000 (8)	0.00163 (8)	−0.00077 (8)
T2mzal	0.00408 (11)	0.00534 (14)	0.00641 (12)	0.00013 (9)	0.00207 (9)	0.00133 (9)
T2mzsi	0.00408 (11)	0.00534 (14)	0.00641 (12)	0.00013 (9)	0.00207 (9)	0.00133 (9)
Oa1oo	0.0131 (5)	0.0152 (3)	0.0068 (3)	−0.0037 (3)	0.0062 (4)	−0.00114 (17)
Oa1oi	0.0077 (8)	0.0082 (7)	0.0050 (5)	0.0010 (6)	0.0040 (6)	0.0012 (4)
Oa1zo	0.0119 (3)	0.0119 (2)	0.0060 (2)	0.0024 (2)	0.0056 (3)	0.00184 (15)
Oa1zi	0.0075 (7)	0.0253 (7)	0.0057 (5)	−0.0048 (6)	0.0034 (6)	−0.0003 (4)
Oa2o	0.00670 (8)	0.00733 (10)	0.00891 (8)	0.00181 (6)	0.00270 (7)	0.00252 (6)
Oa2z	0.00649 (8)	0.00701 (10)	0.00850 (8)	−0.00138 (6)	0.00206 (7)	0.00016 (6)
Obooo	0.0077 (3)	0.0099 (3)	0.0091 (5)	−0.0027 (2)	0.0037 (4)	−0.0013 (4)
Obooi	0.0078 (6)	0.0103 (4)	0.0091 (7)	−0.0030 (4)	0.0051 (6)	−0.0010 (6)
Obmoo	0.0095 (3)	0.0119 (3)	0.0131 (3)	0.00319 (18)	0.0064 (3)	0.0019 (3)
Obmoi	0.0078 (3)	0.0111 (3)	0.0127 (4)	0.0014 (2)	0.0061 (3)	0.0000 (3)
Obozo	0.0077 (3)	0.0092 (2)	0.0091 (4)	−0.00073 (19)	0.0047 (3)	−0.0006 (3)
Obozi	0.0087 (5)	0.0084 (4)	0.0088 (6)	−0.0014 (3)	0.0049 (5)	−0.0009 (5)
Obmzo	0.00774 (19)	0.01226 (19)	0.0126 (2)	0.00298 (13)	0.0062 (2)	0.0011 (2)
Obmzi	0.0120 (5)	0.0187 (5)	0.0114 (5)	0.0047 (4)	0.0087 (5)	0.0015 (5)
Ocmo	0.00854 (9)	0.01162 (12)	0.00862 (9)	0.00429 (7)	0.00157 (7)	−0.00048 (7)
Ocmz	0.01333 (10)	0.01009 (11)	0.00815 (9)	0.00392 (7)	0.00172 (8)	−0.00181 (7)
Ocoo	0.01019 (9)	0.00913 (11)	0.01031 (9)	−0.00136 (7)	0.00484 (7)	−0.00013 (7)
Ocoz	0.00902 (9)	0.00931 (11)	0.01030 (9)	−0.00331 (7)	0.00304 (7)	−0.00049 (7)
Odooo	0.0075 (5)	0.0123 (3)	0.0060 (5)	0.0008 (3)	0.0021 (2)	0.0015 (3)
Odooi	0.0062 (5)	0.0089 (3)	0.0067 (7)	0.0009 (3)	0.0020 (3)	0.0004 (4)
Odmoo	0.0074 (2)	0.0121 (2)	0.0072 (3)	0.00125 (15)	−0.00024 (16)	−0.0037 (2)
Odmoi	0.0094 (5)	0.0109 (4)	0.0068 (5)	−0.0014 (3)	0.0003 (3)	−0.0028 (4)
Odozo	0.0088 (3)	0.0086 (2)	0.0040 (3)	0.00058 (19)	0.00088 (18)	0.0010 (2)
Odozi	0.0081 (4)	0.0106 (3)	0.0043 (5)	0.0008 (3)	0.0007 (3)	0.0011 (3)
Odmzo	0.0103 (2)	0.0135 (2)	0.0071 (2)	−0.00027 (14)	−0.00018 (13)	−0.00053 (15)
Odmzi	0.0059 (4)	0.0165 (6)	0.0070 (5)	0.0020 (3)	−0.0001 (3)	−0.0030 (4)

(Lake_Co._X-ray)

Crystal data

Al1.67Ca0.67Na0.33O8Si2.33	V = 1333.97 (3) Å^3
Mr = 272.9	Z = 8
Triclinic, I1	F(000) = 1065
Hall symbol: -I	Dx = 2.718 Mg m^−3
a = 8.1618 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8632 (2) Å	µ = 1.36 mm^−1
c = 14.1898 (2) Å	T = 100 K
α = 93.5211 (15)°	, colourless
β = 116.1167 (11)°	0.14 × 0.06 × 0.06 mm
γ = 90.5754 (9)°

Data collection

Bruker CCD diffractometer	Rint = 0.065
Radiation source: X-ray tube	θmax = 30.6°, θmin = 2.2°
Graphite monochromator	h = −10→11
12881 measured reflections	k = −16→18
4064 independent reflections	l = −20→20
3240 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.033	108 constraints
wR(F^2) = 0.114	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.80	(Δ/σ)max = 0.020
4064 reflections	Δρmax = 0.72 e Å^−3
253 parameters	Δρmin = −0.57 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77397 (13)	−0.46573 (8)	−0.45429 (7)	0.0137 (3)	0.3189
Moina	0.77397 (13)	−0.46573 (8)	−0.45429 (7)	0.0137 (3)	0.1784
Mooca	0.76679 (14)	−0.51782 (11)	−0.41326 (8)	0.0252 (4)	0.3211
Moona	0.76679 (14)	−0.51782 (11)	−0.41326 (8)	0.0252 (4)	0.1816
Mzoca	0.26819 (9)	0.02949 (6)	−0.45215 (5)	0.0138 (2)	0.499
Mzona	0.26819 (9)	0.02949 (6)	−0.45215 (5)	0.0138 (2)	0.236
Mzica	0.2643 (2)	0.9877 (2)	−0.41674 (14)	0.0194 (7)	0.201
Mzina	0.2643 (2)	0.9877 (2)	−0.41674 (14)	0.0194 (7)	0.064
T1oosi	−0.50745 (7)	0.33990 (4)	−0.60505 (4)	0.00790 (17)	0.8319
T1oob	−0.50745 (7)	0.33990 (4)	−0.60505 (4)	0.00790 (17)	0.1681
T1mob	−0.49941 (7)	0.31560 (4)	−0.38215 (4)	0.00769 (18)	0.7454
T1mosi	−0.49941 (7)	0.31560 (4)	−0.38215 (4)	0.00769 (18)	0.2546
T1ozal	0.00419 (7)	0.16414 (4)	−0.39008 (4)	0.00793 (18)	0.7538
T1ozsi	0.00419 (7)	0.16414 (4)	−0.39008 (4)	0.00793 (18)	0.2462
T1mzsi	0.00458 (7)	0.81711 (4)	−0.38657 (3)	0.00774 (17)	0.8691
T1mzal	0.00458 (7)	0.81711 (4)	−0.38657 (3)	0.00774 (17)	0.1309
T2ooal	−0.81316 (7)	0.61041 (4)	−0.34246 (4)	0.00810 (18)	0.6471
T2oosi	−0.81316 (7)	0.61041 (4)	−0.34246 (4)	0.00810 (18)	0.3528
T2mosi	−0.82226 (7)	0.38067 (4)	−0.31940 (4)	0.00799 (17)	0.858
T2moal	−0.82226 (7)	0.38067 (4)	−0.31940 (4)	0.00799 (17)	0.142
T2ozsi	−0.31976 (7)	0.10647 (4)	−0.34164 (4)	0.00885 (18)	0.9368
T2ozal	−0.31976 (7)	0.10647 (4)	−0.34164 (4)	0.00885 (18)	0.0632
T2mzal	−0.81780 (7)	0.37640 (4)	−0.82290 (4)	0.00747 (18)	0.6895
T2mzsi	−0.81780 (7)	0.37640 (4)	−0.82290 (4)	0.00747 (18)	0.3105
Oa1o	0.50757 (19)	−0.37221 (11)	−0.50926 (9)	0.0159 (5)
Oa1z	−0.0025 (2)	0.12724 (11)	−0.51146 (9)	0.0177 (5)
Oa2o	0.42185 (17)	0.00931 (10)	−0.13946 (9)	0.0107 (4)
Oa2z	0.57577 (17)	−0.00883 (10)	−0.36195 (9)	0.0109 (4)
Oboo	0.31797 (19)	−0.39843 (11)	−0.40826 (10)	0.0157 (5)
Oboz	0.19500 (19)	−0.10175 (11)	−0.59472 (11)	0.0168 (5)
Obmo	0.1888 (2)	0.14681 (12)	−0.12666 (12)	0.0223 (6)
Obmz	0.1812 (2)	0.14621 (12)	−0.61668 (12)	0.0213 (6)
Ocoo	0.51219 (18)	−0.21662 (11)	−0.36235 (9)	0.0139 (5)
Ocmo	0.48982 (18)	−0.18268 (11)	−0.60767 (9)	0.0147 (5)
Ocoz	0.48613 (18)	0.20653 (11)	−0.14604 (9)	0.0134 (5)
Ocmz	−0.01034 (19)	0.30967 (11)	−0.60198 (10)	0.0156 (5)
Odoo	0.80649 (18)	−0.10711 (11)	−0.18954 (10)	0.0143 (5)
Odmo	0.1954 (2)	−0.13222 (11)	−0.78228 (11)	0.0193 (5)
Odoz	0.20203 (19)	0.10479 (11)	−0.30843 (10)	0.0155 (5)
Odmz	−0.1860 (2)	0.13676 (12)	−0.71409 (11)	0.0214 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0087 (4)	0.0175 (5)	0.0114 (4)	0.0036 (4)	0.0020 (3)	−0.0050 (4)
Moina	0.0087 (4)	0.0175 (5)	0.0114 (4)	0.0036 (4)	0.0020 (3)	−0.0050 (4)
Mooca	0.0106 (5)	0.0476 (8)	0.0166 (5)	−0.0077 (5)	0.0079 (4)	−0.0174 (5)
Moona	0.0106 (5)	0.0476 (8)	0.0166 (5)	−0.0077 (5)	0.0079 (4)	−0.0174 (5)
Mzoca	0.0079 (3)	0.0187 (4)	0.0110 (3)	0.0037 (3)	0.0017 (2)	−0.0066 (3)
Mzona	0.0079 (3)	0.0187 (4)	0.0110 (3)	0.0037 (3)	0.0017 (2)	−0.0066 (3)
Mzica	0.0078 (8)	0.0457 (14)	0.0057 (7)	−0.0056 (8)	0.0052 (6)	−0.0063 (8)
Mzina	0.0078 (8)	0.0457 (14)	0.0057 (7)	−0.0056 (8)	0.0052 (6)	−0.0063 (8)
T1oosi	0.0084 (2)	0.0106 (3)	0.0049 (2)	−0.00172 (19)	0.00327 (18)	0.00051 (17)
T1oob	0.0084 (2)	0.0106 (3)	0.0049 (2)	−0.00172 (19)	0.00327 (18)	0.00051 (17)
T1mob	0.0084 (3)	0.0107 (3)	0.0038 (2)	0.0028 (2)	0.00258 (19)	−0.00021 (18)
T1mosi	0.0084 (3)	0.0107 (3)	0.0038 (2)	0.0028 (2)	0.00258 (19)	−0.00021 (18)
T1ozal	0.0083 (3)	0.0100 (3)	0.0055 (2)	−0.0017 (2)	0.00313 (19)	0.00059 (18)
T1ozsi	0.0083 (3)	0.0100 (3)	0.0055 (2)	−0.0017 (2)	0.00313 (19)	0.00059 (18)
T1mzsi	0.0083 (2)	0.0110 (3)	0.0039 (2)	0.00276 (19)	0.00259 (18)	−0.00001 (17)
T1mzal	0.0083 (2)	0.0110 (3)	0.0039 (2)	0.00276 (19)	0.00259 (18)	−0.00001 (17)
T2ooal	0.0078 (3)	0.0077 (3)	0.0083 (2)	0.00068 (19)	0.00299 (19)	0.00039 (18)
T2oosi	0.0078 (3)	0.0077 (3)	0.0083 (2)	0.00068 (19)	0.00299 (19)	0.00039 (18)
T2mosi	0.0077 (2)	0.0078 (3)	0.0076 (2)	0.00030 (18)	0.00253 (18)	0.00103 (17)
T2moal	0.0077 (2)	0.0078 (3)	0.0076 (2)	0.00030 (18)	0.00253 (18)	0.00103 (17)
T2ozsi	0.0086 (2)	0.0079 (2)	0.0091 (2)	0.00038 (19)	0.00325 (19)	−0.00061 (17)
T2ozal	0.0086 (2)	0.0079 (2)	0.0091 (2)	0.00038 (19)	0.00325 (19)	−0.00061 (17)
T2mzal	0.0071 (3)	0.0087 (3)	0.0066 (2)	0.0000 (2)	0.00299 (19)	0.00118 (18)
T2mzsi	0.0071 (3)	0.0087 (3)	0.0066 (2)	0.0000 (2)	0.00299 (19)	0.00118 (18)
Oa1o	0.0231 (8)	0.0195 (7)	0.0077 (6)	0.0014 (6)	0.0092 (6)	0.0009 (5)
Oa1z	0.0270 (8)	0.0224 (8)	0.0074 (6)	0.0043 (6)	0.0108 (6)	0.0031 (5)
Oa2o	0.0116 (6)	0.0109 (6)	0.0091 (5)	0.0011 (5)	0.0040 (5)	0.0024 (5)
Oa2z	0.0113 (6)	0.0111 (6)	0.0092 (5)	−0.0014 (5)	0.0036 (5)	0.0003 (5)
Oboo	0.0157 (7)	0.0136 (7)	0.0202 (7)	−0.0031 (5)	0.0106 (6)	−0.0024 (5)
Obmo	0.0181 (7)	0.0173 (8)	0.0359 (8)	−0.0009 (6)	0.0170 (7)	−0.0060 (6)
Oboz	0.0175 (7)	0.0136 (7)	0.0233 (7)	−0.0004 (6)	0.0131 (6)	−0.0014 (5)
Obmz	0.0164 (7)	0.0194 (8)	0.0320 (8)	0.0017 (6)	0.0150 (6)	−0.0036 (6)
Ocoo	0.0143 (7)	0.0158 (7)	0.0120 (6)	−0.0024 (5)	0.0062 (5)	0.0010 (5)
Ocmo	0.0127 (7)	0.0185 (7)	0.0096 (6)	0.0053 (5)	0.0021 (5)	−0.0020 (5)
Ocoz	0.0140 (7)	0.0147 (7)	0.0101 (6)	−0.0038 (5)	0.0041 (5)	0.0003 (5)
Ocmz	0.0174 (7)	0.0152 (7)	0.0099 (6)	0.0043 (5)	0.0024 (5)	−0.0026 (5)
Odoo	0.0135 (7)	0.0144 (7)	0.0099 (6)	0.0005 (5)	0.0004 (5)	0.0008 (5)
Odmo	0.0146 (7)	0.0179 (7)	0.0145 (6)	0.0023 (6)	−0.0026 (5)	−0.0054 (5)
Odoz	0.0151 (7)	0.0139 (7)	0.0098 (6)	−0.0001 (5)	−0.0016 (5)	0.0006 (5)
Odmz	0.0166 (7)	0.0203 (8)	0.0151 (6)	0.0038 (6)	−0.0034 (6)	−0.0039 (6)

(28-88_X-ray)

Crystal data

Al1.66Ca0.66Na0.34O8Si2.34	V = 1334.41 (5) Å^3
Mr = 272.8	Z = 8
Triclinic, I1	F(000) = 1082
Hall symbol: -I	Dx = 2.716 Mg m^−3
a = 8.1635 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8615 (2) Å	µ = 1.35 mm^−1
c = 14.1936 (3) Å	T = 100 K
α = 93.5104 (19)°	Block, grey
β = 116.124 (2)°	0.18 × 0.11 × 0.07 mm
γ = 90.5297 (13)°

Data collection

Bruker CCD diffractometer	Rint = 0.125
Radiation source: X-ray tube	θmax = 30.5°, θmin = 2.2°
Graphite monochromator	h = −11→11
13059 measured reflections	k = −18→18
4071 independent reflections	l = −20→20
3253 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.040	108 constraints
wR(F^2) = 0.126	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.05	(Δ/σ)max = 0.009
4071 reflections	Δρmax = 0.80 e Å^−3
253 parameters	Δρmin = −0.84 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77425 (15)	−0.46563 (9)	−0.45425 (9)	0.0135 (4)	0.3142
Moina	0.77425 (15)	−0.46563 (9)	−0.45425 (9)	0.0135 (4)	0.1672
Mooca	0.76694 (16)	−0.51778 (12)	−0.41336 (10)	0.0245 (5)	0.3102
Moona	0.76694 (16)	−0.51778 (12)	−0.41336 (10)	0.0245 (5)	0.2084
Mzoca	0.26817 (10)	0.02909 (6)	−0.45180 (6)	0.0142 (3)	0.4968
Mzona	0.26817 (10)	0.02909 (6)	−0.45180 (6)	0.0142 (3)	0.2546
Mzica	0.2642 (3)	0.9868 (2)	−0.41625 (18)	0.0185 (8)	0.1988
Mzina	0.2642 (3)	0.9868 (2)	−0.41625 (18)	0.0185 (8)	0.0498
T1oosi	−0.50755 (8)	0.33978 (4)	−0.60493 (4)	0.0074 (2)	0.8554
T1ooal	−0.50755 (8)	0.33978 (4)	−0.60493 (4)	0.0074 (2)	0.1446
T1moal	−0.49948 (8)	0.31559 (4)	−0.38218 (4)	0.0071 (2)	0.7626
T1mosi	−0.49948 (8)	0.31559 (4)	−0.38218 (4)	0.0071 (2)	0.2373
T1ozal	0.00416 (8)	0.16431 (4)	−0.39014 (5)	0.0074 (2)	0.7393
T1ozsi	0.00416 (8)	0.16431 (4)	−0.39014 (5)	0.0074 (2)	0.2607
T1mzsi	0.00471 (8)	0.81715 (4)	−0.38660 (4)	0.0070 (2)	0.8152
T1mzal	0.00471 (8)	0.81715 (4)	−0.38660 (4)	0.0070 (2)	0.1848
T2ooal	−0.81294 (8)	0.61053 (4)	−0.34245 (5)	0.0078 (2)	0.5537
T2oosi	−0.81294 (8)	0.61053 (4)	−0.34245 (5)	0.0078 (2)	0.4463
T2mosi	−0.82224 (8)	0.38077 (4)	−0.31944 (4)	0.0070 (2)	0.7663
T2moal	−0.82224 (8)	0.38077 (4)	−0.31944 (4)	0.0070 (2)	0.2337
T2ozsi	−0.31968 (8)	0.10651 (4)	−0.34163 (4)	0.0085 (2)	0.9699
T2ozal	−0.31968 (8)	0.10651 (4)	−0.34163 (4)	0.0085 (2)	0.0302
T2mzal	−0.81769 (8)	0.37635 (4)	−0.82310 (5)	0.0071 (2)	0.6711
T2mzsi	−0.81769 (8)	0.37635 (4)	−0.82310 (5)	0.0071 (2)	0.3289
Oa1o	0.5078 (2)	−0.37220 (12)	−0.50916 (11)	0.0152 (6)
Oa1z	−0.0027 (2)	0.12738 (12)	−0.51141 (11)	0.0170 (6)
Oa2o	0.42148 (19)	0.00929 (11)	−0.13935 (11)	0.0103 (5)
Oa2z	0.57576 (19)	−0.00881 (11)	−0.36219 (11)	0.0104 (5)
Oboo	0.3181 (2)	−0.39820 (12)	−0.40841 (12)	0.0152 (6)
Obmo	0.1889 (2)	0.14690 (12)	−0.12666 (14)	0.0216 (7)
Oboz	0.1952 (2)	−0.10203 (12)	−0.59465 (13)	0.0160 (6)
Obmz	0.1812 (2)	0.14634 (12)	−0.61646 (14)	0.0207 (7)
Ocoo	0.5121 (2)	−0.21662 (12)	−0.36257 (11)	0.0135 (6)
Ocmo	0.4896 (2)	−0.18258 (12)	−0.60772 (11)	0.0143 (5)
Ocoz	0.4862 (2)	0.20643 (12)	−0.14593 (11)	0.0130 (5)
Ocmz	−0.0105 (2)	0.30937 (12)	−0.60183 (11)	0.0150 (6)
Odoo	0.8067 (2)	−0.10720 (11)	−0.18947 (12)	0.0139 (5)
Odmo	0.1955 (2)	−0.13216 (12)	−0.78220 (12)	0.0180 (6)
Odoz	0.2024 (2)	0.10477 (11)	−0.30847 (12)	0.0152 (5)
Odmz	−0.1860 (2)	0.13696 (13)	−0.71421 (13)	0.0204 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0097 (5)	0.0153 (5)	0.0122 (6)	0.0032 (4)	0.0023 (4)	−0.0031 (4)
Moina	0.0097 (5)	0.0153 (5)	0.0122 (6)	0.0032 (4)	0.0023 (4)	−0.0031 (4)
Mooca	0.0096 (5)	0.0451 (8)	0.0171 (6)	−0.0084 (5)	0.0068 (5)	−0.0170 (6)
Moona	0.0096 (5)	0.0451 (8)	0.0171 (6)	−0.0084 (5)	0.0068 (5)	−0.0170 (6)
Mzoca	0.0075 (3)	0.0183 (4)	0.0120 (4)	0.0032 (3)	0.0009 (3)	−0.0061 (3)
Mzona	0.0075 (3)	0.0183 (4)	0.0120 (4)	0.0032 (3)	0.0009 (3)	−0.0061 (3)
Mzica	0.0092 (10)	0.0437 (15)	0.0047 (10)	−0.0071 (10)	0.0058 (8)	−0.0039 (10)
Mzina	0.0092 (10)	0.0437 (15)	0.0047 (10)	−0.0071 (10)	0.0058 (8)	−0.0039 (10)
T1oosi	0.0082 (3)	0.0085 (3)	0.0050 (3)	−0.0022 (2)	0.0024 (2)	0.0016 (2)
T1ooal	0.0082 (3)	0.0085 (3)	0.0050 (3)	−0.0022 (2)	0.0024 (2)	0.0016 (2)
T1moal	0.0082 (3)	0.0084 (3)	0.0040 (3)	0.0025 (2)	0.0019 (2)	0.0011 (2)
T1mosi	0.0082 (3)	0.0084 (3)	0.0040 (3)	0.0025 (2)	0.0019 (2)	0.0011 (2)
T1ozal	0.0081 (3)	0.0078 (3)	0.0057 (3)	−0.0021 (2)	0.0024 (2)	0.0018 (2)
T1ozsi	0.0081 (3)	0.0078 (3)	0.0057 (3)	−0.0021 (2)	0.0024 (2)	0.0018 (2)
T1mzsi	0.0080 (3)	0.0085 (3)	0.0038 (3)	0.0025 (2)	0.0018 (2)	0.0014 (2)
T1mzal	0.0080 (3)	0.0085 (3)	0.0038 (3)	0.0025 (2)	0.0018 (2)	0.0014 (2)
T2ooal	0.0080 (3)	0.0058 (3)	0.0085 (3)	0.0003 (2)	0.0023 (2)	0.0017 (2)
T2oosi	0.0080 (3)	0.0058 (3)	0.0085 (3)	0.0003 (2)	0.0023 (2)	0.0017 (2)
T2mosi	0.0071 (3)	0.0047 (3)	0.0076 (3)	0.0002 (2)	0.0015 (2)	0.0023 (2)
T2moal	0.0071 (3)	0.0047 (3)	0.0076 (3)	0.0002 (2)	0.0015 (2)	0.0023 (2)
T2ozsi	0.0085 (3)	0.0059 (2)	0.0094 (3)	0.0001 (2)	0.0025 (2)	0.0006 (2)
T2ozal	0.0085 (3)	0.0059 (2)	0.0094 (3)	0.0001 (2)	0.0025 (2)	0.0006 (2)
T2mzal	0.0071 (3)	0.0068 (3)	0.0068 (3)	−0.0002 (2)	0.0024 (2)	0.0023 (2)
T2mzsi	0.0071 (3)	0.0068 (3)	0.0068 (3)	−0.0002 (2)	0.0024 (2)	0.0023 (2)
Oa1o	0.0226 (9)	0.0175 (8)	0.0070 (7)	0.0005 (6)	0.0078 (7)	0.0017 (6)
Oa1z	0.0276 (9)	0.0204 (8)	0.0065 (7)	0.0040 (7)	0.0100 (7)	0.0048 (6)
Oa2o	0.0111 (7)	0.0093 (6)	0.0095 (7)	0.0007 (5)	0.0033 (6)	0.0041 (5)
Oa2z	0.0114 (7)	0.0086 (6)	0.0094 (7)	−0.0018 (5)	0.0027 (6)	0.0015 (5)
Oboo	0.0152 (8)	0.0116 (7)	0.0201 (8)	−0.0031 (6)	0.0093 (7)	−0.0005 (6)
Obmo	0.0173 (8)	0.0150 (8)	0.0365 (10)	−0.0020 (6)	0.0163 (8)	−0.0050 (7)
Oboz	0.0172 (8)	0.0110 (7)	0.0234 (9)	−0.0010 (6)	0.0122 (7)	0.0001 (6)
Obmz	0.0157 (8)	0.0172 (8)	0.0324 (10)	0.0007 (6)	0.0139 (8)	−0.0024 (7)
Ocoo	0.0141 (7)	0.0137 (7)	0.0120 (8)	−0.0028 (6)	0.0053 (6)	0.0016 (6)
Ocmo	0.0121 (7)	0.0166 (7)	0.0101 (7)	0.0053 (6)	0.0011 (6)	−0.0006 (6)
Ocoz	0.0133 (7)	0.0123 (7)	0.0108 (7)	−0.0038 (6)	0.0029 (6)	0.0017 (6)
Ocmz	0.0172 (8)	0.0127 (7)	0.0101 (7)	0.0043 (6)	0.0018 (6)	−0.0014 (6)
Odoo	0.0134 (7)	0.0121 (7)	0.0101 (7)	−0.0002 (6)	−0.0004 (6)	0.0022 (6)
Odmo	0.0147 (8)	0.0148 (7)	0.0141 (8)	0.0020 (6)	−0.0025 (6)	−0.0034 (6)
Odoz	0.0155 (8)	0.0112 (7)	0.0105 (7)	−0.0008 (6)	−0.0020 (6)	0.0019 (6)
Odmz	0.0169 (8)	0.0178 (8)	0.0145 (8)	0.0032 (6)	−0.0037 (7)	−0.0025 (6)

(55-88_X-ray)

Crystal data

Al1.75Ca0.75Na0.25O8Si2.25	V = 1334.35 (3) Å^3
Mr = 274.2	Z = 8
Triclinic, I1	F(000) = 1088
Hall symbol: -I	Dx = 2.73 Mg m^−3
a = 8.1652 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8633 (1) Å	µ = 1.41 mm^−1
c = 14.1832 (1) Å	T = 100 K
α = 93.4685 (10)°	Block, green
β = 116.0729 (11)°	0.16 × 0.09 × 0.07 mm
γ = 90.7300 (7)°

Data collection

Bruker CCD diffractometer	Rint = 0.062
Radiation source: X-ray tube	θmax = 30.5°, θmin = 2.2°
Graphite monochromator	h = −11→11
15458 measured reflections	k = −18→18
4072 independent reflections	l = −20→20
3216 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.030	108 constraints
wR(F^2) = 0.097	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.54	(Δ/σ)max = 0.014
4072 reflections	Δρmax = 0.70 e Å^−3
253 parameters	Δρmin = −0.50 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77466 (11)	−0.46468 (6)	−0.45536 (7)	0.0119 (3)	0.3524
Moina	0.77466 (11)	−0.46468 (6)	−0.45536 (7)	0.0119 (3)	0.1184
Mooca	0.76660 (12)	−0.51717 (8)	−0.41255 (7)	0.0225 (3)	0.3497
Moona	0.76660 (12)	−0.51717 (8)	−0.41255 (7)	0.0225 (3)	0.1795
Mzoca	0.26767 (7)	0.02982 (4)	−0.45294 (5)	0.0130 (2)	0.5953
Mzona	0.26767 (7)	0.02982 (4)	−0.45294 (5)	0.0130 (2)	0.1528
Mzica	0.2634 (2)	0.99215 (17)	−0.41773 (14)	0.0153 (6)	0.2026
Mzina	0.2634 (2)	0.99215 (17)	−0.41773 (14)	0.0153 (6)	0.0493
T1oosi	−0.50764 (6)	0.34088 (3)	−0.60451 (4)	0.00750 (16)	0.913
T1ooal	−0.50764 (6)	0.34088 (3)	−0.60451 (4)	0.00750 (16)	0.087
T1moal	−0.50002 (7)	0.31539 (3)	−0.38160 (4)	0.00771 (17)	0.7967
T1mosi	−0.50002 (7)	0.31539 (3)	−0.38160 (4)	0.00771 (17)	0.2033
T1ozal	0.00356 (7)	0.16417 (3)	−0.38931 (4)	0.00749 (17)	0.8802
T1ozsi	0.00356 (7)	0.16417 (3)	−0.38931 (4)	0.00749 (17)	0.1198
T1mzsi	0.00503 (6)	0.81730 (3)	−0.38712 (3)	0.00735 (16)	0.9021
T1mzal	0.00503 (6)	0.81730 (3)	−0.38712 (3)	0.00735 (16)	0.0979
T2ooal	−0.81294 (6)	0.61096 (3)	−0.34265 (4)	0.00832 (17)	0.7672
T2oosi	−0.81294 (6)	0.61096 (3)	−0.34265 (4)	0.00832 (17)	0.2328
T2mosi	−0.82324 (6)	0.38112 (3)	−0.31884 (4)	0.00835 (16)	0.9591
T2moal	−0.82324 (6)	0.38112 (3)	−0.31884 (4)	0.00835 (16)	0.0409
T2ozsi	−0.32129 (6)	0.10602 (3)	−0.34176 (4)	0.00886 (16)	0.9475
T2ozal	−0.32129 (6)	0.10602 (3)	−0.34176 (4)	0.00886 (16)	0.0524
T2mzal	−0.81759 (6)	0.37571 (3)	−0.82335 (4)	0.00756 (17)	0.7777
T2mzsi	−0.81759 (6)	0.37571 (3)	−0.82335 (4)	0.00756 (17)	0.2223
Oa1o	0.50868 (18)	−0.37300 (9)	−0.50897 (9)	0.0152 (5)
Oa1z	−0.00422 (18)	0.12649 (9)	−0.51179 (9)	0.0168 (5)
Oa2o	0.42308 (16)	0.00968 (8)	−0.13948 (9)	0.0102 (4)
Oa2z	0.57406 (16)	−0.00880 (8)	−0.36236 (9)	0.0103 (4)
Oboo	0.31902 (17)	−0.39933 (9)	−0.40933 (10)	0.0157 (5)
Obmo	0.18980 (18)	0.14633 (10)	−0.12774 (12)	0.0229 (6)
Oboz	0.19737 (17)	−0.10113 (9)	−0.59453 (11)	0.0165 (5)
Obmz	0.18063 (18)	0.14568 (10)	−0.61507 (12)	0.0210 (5)
Ocoo	0.51221 (16)	−0.21850 (9)	−0.36314 (9)	0.0125 (4)
Ocmo	0.49096 (16)	−0.18136 (9)	−0.60776 (9)	0.0134 (4)
Ocoz	0.48603 (16)	0.20596 (9)	−0.14759 (9)	0.0120 (4)
Ocmz	−0.00885 (17)	0.30890 (9)	−0.60050 (9)	0.0145 (4)
Odoo	0.80836 (17)	−0.10686 (9)	−0.18852 (10)	0.0145 (4)
Odmo	0.19732 (18)	−0.13182 (10)	−0.78139 (11)	0.0195 (5)
Odoz	0.20326 (17)	0.10407 (9)	−0.30884 (10)	0.0160 (4)
Odmz	−0.18492 (19)	0.13763 (10)	−0.71371 (11)	0.0226 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0086 (4)	0.0127 (4)	0.0125 (4)	0.0034 (3)	0.0034 (3)	−0.0034 (3)
Moina	0.0086 (4)	0.0127 (4)	0.0125 (4)	0.0034 (3)	0.0034 (3)	−0.0034 (3)
Mooca	0.0111 (4)	0.0388 (5)	0.0176 (4)	−0.0067 (3)	0.0085 (4)	−0.0150 (4)
Moona	0.0111 (4)	0.0388 (5)	0.0176 (4)	−0.0067 (3)	0.0085 (4)	−0.0150 (4)
Mzoca	0.0092 (3)	0.0144 (3)	0.0130 (3)	0.0032 (2)	0.0035 (2)	−0.0052 (2)
Mzona	0.0092 (3)	0.0144 (3)	0.0130 (3)	0.0032 (2)	0.0035 (2)	−0.0052 (2)
Mzica	0.0075 (7)	0.0339 (10)	0.0063 (8)	−0.0016 (7)	0.0053 (6)	−0.0024 (7)
Mzina	0.0075 (7)	0.0339 (10)	0.0063 (8)	−0.0016 (7)	0.0053 (6)	−0.0024 (7)
T1oosi	0.0089 (2)	0.00718 (19)	0.0072 (2)	−0.00108 (15)	0.00435 (18)	0.00028 (15)
T1ooal	0.0089 (2)	0.00718 (19)	0.0072 (2)	−0.00108 (15)	0.00435 (18)	0.00028 (15)
T1moal	0.0096 (2)	0.0074 (2)	0.0065 (2)	0.00234 (16)	0.00393 (19)	−0.00019 (16)
T1mosi	0.0096 (2)	0.0074 (2)	0.0065 (2)	0.00234 (16)	0.00393 (19)	−0.00019 (16)
T1ozal	0.0088 (2)	0.0068 (2)	0.0075 (2)	−0.00099 (16)	0.00408 (19)	0.00066 (16)
T1ozsi	0.0088 (2)	0.0068 (2)	0.0075 (2)	−0.00099 (16)	0.00408 (19)	0.00066 (16)
T1mzsi	0.0087 (2)	0.0078 (2)	0.0058 (2)	0.00273 (15)	0.00347 (18)	0.00017 (15)
T1mzal	0.0087 (2)	0.0078 (2)	0.0058 (2)	0.00273 (15)	0.00347 (18)	0.00017 (15)
T2ooal	0.0085 (2)	0.0051 (2)	0.0111 (2)	0.00043 (16)	0.0041 (2)	0.00054 (17)
T2oosi	0.0085 (2)	0.0051 (2)	0.0111 (2)	0.00043 (16)	0.0041 (2)	0.00054 (17)
T2mosi	0.0085 (2)	0.00532 (19)	0.0105 (2)	0.00079 (15)	0.00345 (18)	0.00121 (15)
T2moal	0.0085 (2)	0.00532 (19)	0.0105 (2)	0.00079 (15)	0.00345 (18)	0.00121 (15)
T2ozsi	0.0090 (2)	0.00496 (19)	0.0123 (2)	0.00022 (15)	0.00450 (19)	−0.00063 (16)
T2ozal	0.0090 (2)	0.00496 (19)	0.0123 (2)	0.00022 (15)	0.00450 (19)	−0.00063 (16)
T2mzal	0.0079 (2)	0.0060 (2)	0.0092 (2)	0.00030 (16)	0.00408 (19)	0.00126 (16)
T2mzsi	0.0079 (2)	0.0060 (2)	0.0092 (2)	0.00030 (16)	0.00408 (19)	0.00126 (16)
Oa1o	0.0246 (7)	0.0147 (5)	0.0088 (6)	0.0012 (5)	0.0096 (5)	0.0005 (4)
Oa1z	0.0284 (7)	0.0166 (6)	0.0095 (6)	0.0034 (5)	0.0118 (6)	0.0023 (5)
Oa2o	0.0118 (6)	0.0083 (5)	0.0107 (6)	0.0024 (4)	0.0049 (5)	0.0028 (4)
Oa2z	0.0115 (6)	0.0075 (5)	0.0107 (6)	−0.0015 (4)	0.0039 (5)	0.0006 (4)
Oboo	0.0149 (6)	0.0111 (5)	0.0238 (7)	−0.0022 (4)	0.0117 (6)	−0.0025 (5)
Obmo	0.0170 (7)	0.0146 (6)	0.0423 (9)	−0.0012 (5)	0.0189 (7)	−0.0062 (6)
Oboz	0.0171 (6)	0.0095 (5)	0.0280 (7)	−0.0007 (4)	0.0149 (6)	−0.0019 (5)
Obmz	0.0177 (7)	0.0155 (6)	0.0358 (8)	0.0014 (5)	0.0179 (6)	−0.0027 (5)
Ocoo	0.0133 (6)	0.0107 (5)	0.0137 (6)	−0.0015 (4)	0.0064 (5)	0.0006 (4)
Ocmo	0.0121 (6)	0.0132 (5)	0.0122 (6)	0.0041 (4)	0.0032 (5)	−0.0013 (4)
Ocoz	0.0129 (6)	0.0109 (5)	0.0113 (6)	−0.0029 (4)	0.0049 (5)	−0.0004 (4)
Ocmz	0.0165 (6)	0.0114 (5)	0.0117 (6)	0.0037 (4)	0.0030 (5)	−0.0017 (4)
Odoo	0.0141 (6)	0.0115 (5)	0.0122 (6)	0.0007 (4)	0.0006 (5)	0.0007 (4)
Odmo	0.0154 (6)	0.0135 (6)	0.0174 (7)	0.0028 (5)	−0.0029 (5)	−0.0055 (5)
Odoz	0.0163 (6)	0.0100 (5)	0.0127 (6)	0.0007 (4)	−0.0018 (5)	0.0003 (4)
Odmz	0.0182 (7)	0.0169 (6)	0.0188 (7)	0.0042 (5)	−0.0040 (6)	−0.0047 (5)

(7155_100K)

Crystal data

Al1.75Ca0.75Na0.25O8Si2.25	V = 1335.14 (2) Å^3
Mr = 274.2	Z = 8
Triclinic, I1	F(000) = 1088
Hall symbol: -I	Dx = 2.728 Mg m^−3
a = 8.1662 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8680 (1) Å	µ = 1.41 mm^−1
c = 14.1927 (1) Å	T = 100 K
α = 93.4772 (10)°	Block, brown
β = 116.143 (1)°	0.16 × 0.12 × 0.08 mm
γ = 90.6664 (6)°

Data collection

Bruker CCD diffractometer	Rint = 0.050
Radiation source: X-ray tube	θmax = 30.5°, θmin = 2.2°
Graphite monochromator	h = −11→11
19245 measured reflections	k = −18→18
4073 independent reflections	l = −20→20
3635 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.027	108 constraints
wR(F^2) = 0.100	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.96	(Δ/σ)max = 0.017
4073 reflections	Δρmax = 0.71 e Å^−3
253 parameters	Δρmin = −0.58 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77450 (10)	−0.46484 (6)	−0.45497 (6)	0.0120 (3)	0.3083
Moina	0.77450 (10)	−0.46484 (6)	−0.45497 (6)	0.0120 (3)	0.1386
Mooca	0.76656 (8)	−0.51713 (7)	−0.41243 (5)	0.0195 (2)	0.3816
Moona	0.76656 (8)	−0.51713 (7)	−0.41243 (5)	0.0195 (2)	0.1716
Mzoca	0.26716 (5)	0.02980 (4)	−0.45319 (4)	0.01174 (15)	0.6264
Mzona	0.26716 (5)	0.02980 (4)	−0.45319 (4)	0.01174 (15)	0.1468
Mzica	0.26303 (19)	0.99137 (16)	−0.41800 (12)	0.0147 (5)	0.1838
Mzina	0.26303 (19)	0.99137 (16)	−0.41800 (12)	0.0147 (5)	0.0431
T1oosi	−0.50768 (5)	0.34090 (3)	−0.60443 (3)	0.00612 (13)	0.8771
T1ooal	−0.50768 (5)	0.34090 (3)	−0.60443 (3)	0.00612 (13)	0.1229
T1moal	−0.50019 (5)	0.31561 (3)	−0.38162 (3)	0.00671 (14)	0.7579
T1mosi	−0.50019 (5)	0.31561 (3)	−0.38162 (3)	0.00671 (14)	0.2421
T1ozal	0.00344 (5)	0.16455 (3)	−0.38931 (3)	0.00603 (14)	0.9337
T1ozsi	0.00344 (5)	0.16455 (3)	−0.38931 (3)	0.00603 (14)	0.0663
T1mzsi	0.00530 (5)	0.81739 (3)	−0.38710 (3)	0.00652 (13)	0.9567
T1mzal	0.00530 (5)	0.81739 (3)	−0.38710 (3)	0.00652 (13)	0.0433
T2ooal	−0.81274 (5)	0.61096 (3)	−0.34313 (3)	0.00719 (14)	0.7052
T2oosi	−0.81274 (5)	0.61096 (3)	−0.34313 (3)	0.00719 (14)	0.2948
T2mosi	−0.82304 (5)	0.38128 (3)	−0.31839 (3)	0.00714 (13)	0.9243
T2moal	−0.82304 (5)	0.38128 (3)	−0.31839 (3)	0.00714 (13)	0.0757
T2ozsi	−0.32124 (5)	0.10600 (3)	−0.34138 (3)	0.00744 (13)	0.933
T2ozal	−0.32124 (5)	0.10600 (3)	−0.34138 (3)	0.00744 (13)	0.067
T2mzal	−0.81754 (5)	0.37565 (3)	−0.82386 (3)	0.00653 (14)	0.7942
T2mzsi	−0.81754 (5)	0.37565 (3)	−0.82386 (3)	0.00653 (14)	0.2058
Oa1o	0.50981 (14)	−0.37291 (8)	−0.50863 (8)	0.0139 (4)
Oa1z	−0.00652 (15)	0.12653 (8)	−0.51243 (8)	0.0159 (4)
Oa2o	0.42212 (12)	0.00942 (7)	−0.13989 (7)	0.0092 (3)
Oa2z	0.57405 (12)	−0.00868 (7)	−0.36255 (7)	0.0091 (3)
Oboo	0.31863 (13)	−0.39906 (8)	−0.40992 (9)	0.0143 (4)
Obmo	0.18898 (15)	0.14637 (9)	−0.12925 (10)	0.0219 (4)
Oboz	0.19679 (14)	−0.10131 (8)	−0.59566 (9)	0.0152 (4)
Obmz	0.18141 (14)	0.14549 (9)	−0.61391 (10)	0.0195 (4)
Ocoo	0.51155 (13)	−0.21863 (8)	−0.36380 (7)	0.0114 (3)
Ocmo	0.49018 (13)	−0.18174 (8)	−0.60809 (8)	0.0123 (3)
Ocoz	0.48673 (13)	0.20550 (8)	−0.14717 (7)	0.0112 (3)
Ocmz	−0.01003 (13)	0.30857 (8)	−0.60067 (8)	0.0133 (3)
Odoo	0.80921 (13)	−0.10682 (8)	−0.18926 (8)	0.0131 (3)
Odmo	0.19769 (14)	−0.13152 (9)	−0.78213 (9)	0.0181 (4)
Odoz	0.20387 (14)	0.10427 (8)	−0.30919 (8)	0.0149 (3)
Odmz	−0.18319 (15)	0.13790 (9)	−0.71439 (9)	0.0206 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0061 (3)	0.0152 (4)	0.0118 (3)	0.0036 (3)	0.0017 (3)	−0.0035 (3)
Moina	0.0061 (3)	0.0152 (4)	0.0118 (3)	0.0036 (3)	0.0017 (3)	−0.0035 (3)
Mooca	0.0072 (3)	0.0362 (4)	0.0140 (3)	−0.0059 (2)	0.0056 (2)	−0.0125 (3)
Moona	0.0072 (3)	0.0362 (4)	0.0140 (3)	−0.0059 (2)	0.0056 (2)	−0.0125 (3)
Mzoca	0.00549 (19)	0.0154 (2)	0.0108 (2)	0.00329 (15)	0.00100 (15)	−0.00396 (17)
Mzona	0.00549 (19)	0.0154 (2)	0.0108 (2)	0.00329 (15)	0.00100 (15)	−0.00396 (17)
Mzica	0.0060 (6)	0.0347 (9)	0.0046 (6)	−0.0019 (6)	0.0038 (5)	−0.0016 (6)
Mzina	0.0060 (6)	0.0347 (9)	0.0046 (6)	−0.0019 (6)	0.0038 (5)	−0.0016 (6)
T1oosi	0.00498 (17)	0.00826 (18)	0.00481 (17)	−0.00074 (12)	0.00187 (13)	0.00085 (13)
T1ooal	0.00498 (17)	0.00826 (18)	0.00481 (17)	−0.00074 (12)	0.00187 (13)	0.00085 (13)
T1moal	0.00636 (18)	0.0086 (2)	0.00485 (18)	0.00264 (14)	0.00211 (14)	0.00053 (14)
T1mosi	0.00636 (18)	0.0086 (2)	0.00485 (18)	0.00264 (14)	0.00211 (14)	0.00053 (14)
T1ozal	0.00493 (18)	0.00763 (19)	0.00515 (19)	−0.00078 (13)	0.00183 (14)	0.00111 (14)
T1ozsi	0.00493 (18)	0.00763 (19)	0.00515 (19)	−0.00078 (13)	0.00183 (14)	0.00111 (14)
T1mzsi	0.00558 (17)	0.00905 (19)	0.00445 (17)	0.00304 (13)	0.00168 (13)	0.00081 (13)
T1mzal	0.00558 (17)	0.00905 (19)	0.00445 (17)	0.00304 (13)	0.00168 (13)	0.00081 (13)
T2ooal	0.00487 (18)	0.00634 (19)	0.0093 (2)	0.00084 (13)	0.00212 (14)	0.00108 (14)
T2oosi	0.00487 (18)	0.00634 (19)	0.0093 (2)	0.00084 (13)	0.00212 (14)	0.00108 (14)
T2mosi	0.00475 (17)	0.00629 (18)	0.00874 (18)	0.00102 (12)	0.00133 (13)	0.00174 (13)
T2moal	0.00475 (17)	0.00629 (18)	0.00874 (18)	0.00102 (12)	0.00133 (13)	0.00174 (13)
T2ozsi	0.00486 (17)	0.00607 (18)	0.01002 (19)	0.00069 (12)	0.00210 (14)	−0.00004 (13)
T2ozal	0.00486 (17)	0.00607 (18)	0.01002 (19)	0.00069 (12)	0.00210 (14)	−0.00004 (13)
T2mzal	0.00443 (18)	0.00717 (19)	0.00761 (19)	0.00062 (13)	0.00213 (14)	0.00191 (14)
T2mzsi	0.00443 (18)	0.00717 (19)	0.00761 (19)	0.00062 (13)	0.00213 (14)	0.00191 (14)
Oa1o	0.0200 (5)	0.0157 (5)	0.0078 (5)	0.0011 (4)	0.0075 (4)	0.0010 (4)
Oa1z	0.0244 (6)	0.0183 (5)	0.0088 (5)	0.0050 (4)	0.0103 (4)	0.0034 (4)
Oa2o	0.0077 (4)	0.0093 (4)	0.0101 (4)	0.0029 (3)	0.0029 (3)	0.0037 (3)
Oa2z	0.0073 (4)	0.0085 (4)	0.0094 (4)	−0.0010 (3)	0.0018 (3)	0.0010 (3)
Oboo	0.0110 (5)	0.0124 (5)	0.0213 (5)	−0.0026 (4)	0.0093 (4)	−0.0020 (4)
Obmo	0.0139 (5)	0.0153 (5)	0.0400 (7)	−0.0005 (4)	0.0162 (5)	−0.0059 (5)
Oboz	0.0131 (5)	0.0113 (5)	0.0252 (6)	−0.0004 (4)	0.0124 (4)	−0.0015 (4)
Obmz	0.0136 (5)	0.0172 (5)	0.0323 (6)	0.0017 (4)	0.0147 (5)	−0.0024 (4)
Ocoo	0.0114 (4)	0.0119 (5)	0.0107 (5)	−0.0010 (3)	0.0047 (4)	0.0008 (4)
Ocmo	0.0084 (4)	0.0148 (5)	0.0101 (5)	0.0046 (3)	0.0009 (3)	−0.0003 (4)
Ocoz	0.0098 (4)	0.0124 (5)	0.0097 (4)	−0.0028 (3)	0.0028 (3)	0.0001 (4)
Ocmz	0.0133 (5)	0.0123 (5)	0.0103 (5)	0.0042 (4)	0.0016 (4)	−0.0014 (4)
Odoo	0.0101 (4)	0.0125 (5)	0.0103 (5)	0.0009 (3)	−0.0012 (4)	0.0011 (4)
Odmo	0.0117 (5)	0.0152 (5)	0.0152 (5)	0.0031 (4)	−0.0045 (4)	−0.0046 (4)
Odoz	0.0120 (5)	0.0112 (5)	0.0113 (5)	0.0011 (4)	−0.0041 (4)	0.0009 (4)
Odmz	0.0139 (5)	0.0184 (5)	0.0161 (5)	0.0038 (4)	−0.0051 (4)	−0.0032 (4)

(7155_RT)

Crystal data

Al1.75Ca0.75Na0.25O8Si2.25	V = 1336.58 (6) Å^3
Mr = 274.2	Z = 8
Triclinic, I1	F(000) = 1088
Hall symbol: -I	Dx = 2.725 Mg m^−3
a = 8.1720 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8675 (2) Å	µ = 1.41 mm^−1
c = 14.1890 (1) Å	T = 293 K
α = 93.4437 (13)°	Block, brown
β = 116.073 (2)°	0.16 × 0.12 × 0.08 mm
γ = 90.649 (2)°

Data collection

Bruker CCD diffractometer	Rint = 0.046
Radiation source: X-ray tube	θmax = 30.5°, θmin = 2.2°
Graphite monochromator	h = −11→11
16197 measured reflections	k = −18→18
4084 independent reflections	l = −20→20
3435 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.026	108 constraints
wR(F^2) = 0.093	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.65	(Δ/σ)max = 0.014
4084 reflections	Δρmax = 0.50 e Å^−3
253 parameters	Δρmin = −0.50 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moica	0.77477 (10)	−0.46644 (7)	−0.45348 (7)	0.0191 (3)	0.3318
Moina	0.77477 (10)	−0.46644 (7)	−0.45348 (7)	0.0191 (3)	0.1481
Mooca	0.76753 (10)	−0.51701 (9)	−0.41335 (7)	0.0298 (3)	0.3596
Moona	0.76753 (10)	−0.51701 (9)	−0.41335 (7)	0.0298 (3)	0.1605
Mzoca	0.26798 (6)	0.02868 (4)	−0.45148 (4)	0.01846 (18)	0.6327
Mzona	0.26798 (6)	0.02868 (4)	−0.45148 (4)	0.01846 (18)	0.1497
Mzica	0.2644 (2)	0.9895 (2)	−0.41783 (15)	0.0228 (7)	0.1759
Mzina	0.2644 (2)	0.9895 (2)	−0.41783 (15)	0.0228 (7)	0.0416
T1oosi	−0.50765 (5)	0.34029 (3)	−0.60460 (3)	0.00915 (13)	0.8724
T1ooal	−0.50765 (5)	0.34029 (3)	−0.60460 (3)	0.00915 (13)	0.1276
T1moal	−0.49992 (5)	0.31559 (3)	−0.38157 (3)	0.00956 (14)	0.7509
T1mosi	−0.49992 (5)	0.31559 (3)	−0.38157 (3)	0.00956 (14)	0.2491
T1ozal	0.00341 (5)	0.16492 (3)	−0.38918 (3)	0.00903 (14)	0.9313
T1ozsi	0.00341 (5)	0.16492 (3)	−0.38918 (3)	0.00903 (14)	0.0687
T1mzsi	0.00513 (5)	0.81732 (3)	−0.38710 (3)	0.00952 (13)	0.9556
T1mzal	0.00513 (5)	0.81732 (3)	−0.38710 (3)	0.00952 (13)	0.0444
T2ooal	−0.81205 (5)	0.61135 (3)	−0.34219 (3)	0.00993 (14)	0.7044
T2oosi	−0.81205 (5)	0.61135 (3)	−0.34219 (3)	0.00993 (14)	0.2956
T2mosi	−0.82222 (5)	0.38140 (3)	−0.31872 (3)	0.00967 (13)	0.9208
T2moal	−0.82222 (5)	0.38140 (3)	−0.31872 (3)	0.00967 (13)	0.0792
T2ozsi	−0.32071 (5)	0.10632 (3)	−0.34123 (3)	0.00993 (13)	0.9278
T2ozal	−0.32071 (5)	0.10632 (3)	−0.34123 (3)	0.00993 (13)	0.0722
T2mzal	−0.81671 (5)	0.37583 (3)	−0.82342 (3)	0.00923 (14)	0.79
T2mzsi	−0.81671 (5)	0.37583 (3)	−0.82342 (3)	0.00923 (14)	0.21
Oa1o	0.50855 (14)	−0.37233 (8)	−0.50871 (8)	0.0174 (4)
Oa1z	−0.00511 (15)	0.12718 (9)	−0.51186 (8)	0.0193 (4)
Oa2o	0.42107 (13)	0.00920 (8)	−0.14003 (8)	0.0134 (3)
Oa2z	0.57531 (12)	−0.00854 (8)	−0.36219 (8)	0.0132 (3)
Oboo	0.31911 (14)	−0.39801 (8)	−0.40878 (9)	0.0184 (4)
Obmo	0.18965 (15)	0.14583 (9)	−0.12762 (10)	0.0262 (5)
Oboz	0.19732 (14)	−0.10230 (8)	−0.59522 (9)	0.0190 (4)
Obmz	0.18047 (14)	0.14544 (9)	−0.61454 (10)	0.0236 (4)
Ocoo	0.51234 (14)	−0.21810 (8)	−0.36343 (8)	0.0174 (4)
Ocmo	0.49018 (13)	−0.18174 (8)	−0.60872 (8)	0.0168 (4)
Ocoz	0.48568 (14)	0.20517 (8)	−0.14723 (8)	0.0166 (4)
Ocmz	−0.01010 (14)	0.30873 (8)	−0.60159 (8)	0.0186 (4)
Odoo	0.80922 (14)	−0.10725 (8)	−0.18900 (8)	0.0178 (4)
Odmo	0.19676 (15)	−0.13175 (9)	−0.78192 (9)	0.0221 (4)
Odoz	0.20284 (14)	0.10447 (8)	−0.30844 (8)	0.0186 (4)
Odmz	−0.18420 (15)	0.13759 (9)	−0.71315 (9)	0.0255 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moica	0.0094 (3)	0.0245 (4)	0.0182 (4)	0.0046 (3)	0.0024 (3)	−0.0078 (3)
Moina	0.0094 (3)	0.0245 (4)	0.0182 (4)	0.0046 (3)	0.0024 (3)	−0.0078 (3)
Mooca	0.0127 (3)	0.0519 (6)	0.0236 (4)	−0.0090 (3)	0.0097 (3)	−0.0191 (4)
Moona	0.0127 (3)	0.0519 (6)	0.0236 (4)	−0.0090 (3)	0.0097 (3)	−0.0191 (4)
Mzoca	0.00947 (19)	0.0243 (3)	0.0169 (3)	0.00387 (17)	0.00248 (17)	−0.0076 (2)
Mzona	0.00947 (19)	0.0243 (3)	0.0169 (3)	0.00387 (17)	0.00248 (17)	−0.0076 (2)
Mzica	0.0109 (7)	0.0466 (13)	0.0117 (8)	−0.0043 (7)	0.0066 (6)	−0.0044 (8)
Mzina	0.0109 (7)	0.0466 (13)	0.0117 (8)	−0.0043 (7)	0.0066 (6)	−0.0044 (8)
T1oosi	0.00876 (17)	0.01172 (19)	0.00720 (17)	−0.00192 (13)	0.00390 (13)	−0.00016 (13)
T1ooal	0.00876 (17)	0.01172 (19)	0.00720 (17)	−0.00192 (13)	0.00390 (13)	−0.00016 (13)
T1moal	0.00968 (18)	0.0121 (2)	0.00691 (19)	0.00251 (14)	0.00371 (15)	−0.00026 (15)
T1mosi	0.00968 (18)	0.0121 (2)	0.00691 (19)	0.00251 (14)	0.00371 (15)	−0.00026 (15)
T1ozal	0.00853 (18)	0.0108 (2)	0.00783 (19)	−0.00164 (14)	0.00385 (14)	0.00000 (15)
T1ozsi	0.00853 (18)	0.0108 (2)	0.00783 (19)	−0.00164 (14)	0.00385 (14)	0.00000 (15)
T1mzsi	0.00921 (17)	0.01265 (19)	0.00657 (17)	0.00312 (13)	0.00338 (13)	0.00020 (13)
T1mzal	0.00921 (17)	0.01265 (19)	0.00657 (17)	0.00312 (13)	0.00338 (13)	0.00020 (13)
T2ooal	0.00807 (18)	0.00947 (19)	0.0113 (2)	0.00002 (13)	0.00349 (15)	0.00023 (15)
T2oosi	0.00807 (18)	0.00947 (19)	0.0113 (2)	0.00002 (13)	0.00349 (15)	0.00023 (15)
T2mosi	0.00826 (17)	0.00915 (18)	0.01067 (19)	0.00085 (12)	0.00331 (14)	0.00084 (14)
T2moal	0.00826 (17)	0.00915 (18)	0.01067 (19)	0.00085 (12)	0.00331 (14)	0.00084 (14)
T2ozsi	0.00806 (17)	0.00875 (18)	0.01187 (19)	−0.00022 (13)	0.00358 (14)	−0.00088 (14)
T2ozal	0.00806 (17)	0.00875 (18)	0.01187 (19)	−0.00022 (13)	0.00358 (14)	−0.00088 (14)
T2mzal	0.00791 (18)	0.0100 (2)	0.00984 (19)	0.00047 (14)	0.00391 (15)	0.00110 (15)
T2mzsi	0.00791 (18)	0.0100 (2)	0.00984 (19)	0.00047 (14)	0.00391 (15)	0.00110 (15)
Oa1o	0.0241 (5)	0.0207 (5)	0.0100 (5)	0.0007 (4)	0.0099 (4)	0.0003 (4)
Oa1z	0.0280 (6)	0.0233 (6)	0.0107 (5)	0.0046 (4)	0.0120 (4)	0.0028 (4)
Oa2o	0.0113 (4)	0.0124 (5)	0.0156 (5)	0.0024 (3)	0.0049 (4)	0.0035 (4)
Oa2z	0.0107 (4)	0.0113 (5)	0.0154 (5)	−0.0015 (3)	0.0038 (4)	0.0007 (4)
Oboo	0.0161 (5)	0.0177 (5)	0.0243 (6)	−0.0044 (4)	0.0123 (4)	−0.0029 (4)
Obmo	0.0191 (5)	0.0239 (6)	0.0414 (7)	0.0013 (4)	0.0196 (5)	−0.0051 (5)
Oboz	0.0179 (5)	0.0173 (5)	0.0274 (6)	−0.0021 (4)	0.0155 (5)	−0.0023 (4)
Obmz	0.0182 (5)	0.0249 (6)	0.0338 (7)	0.0034 (4)	0.0174 (5)	−0.0016 (5)
Ocoo	0.0177 (5)	0.0155 (5)	0.0195 (5)	−0.0032 (4)	0.0091 (4)	−0.0018 (4)
Ocmo	0.0131 (5)	0.0176 (5)	0.0156 (5)	0.0045 (4)	0.0027 (4)	−0.0010 (4)
Ocoz	0.0156 (5)	0.0161 (5)	0.0172 (5)	−0.0043 (4)	0.0070 (4)	−0.0017 (4)
Ocmz	0.0192 (5)	0.0159 (5)	0.0156 (5)	0.0047 (4)	0.0033 (4)	−0.0017 (4)
Odoo	0.0153 (5)	0.0196 (5)	0.0122 (5)	0.0021 (4)	0.0004 (4)	0.0007 (4)
Odmo	0.0168 (5)	0.0215 (6)	0.0162 (5)	0.0013 (4)	−0.0026 (4)	−0.0057 (4)
Odoz	0.0171 (5)	0.0171 (5)	0.0124 (5)	0.0018 (4)	−0.0016 (4)	0.0001 (4)
Odmz	0.0191 (5)	0.0260 (6)	0.0177 (6)	0.0020 (4)	−0.0038 (4)	−0.0046 (5)

(Mexico_e_refined_as_I-1)

Crystal data

Ca0.6Na0.4Al1.6Si2.4O8	γ = 90.4334 (8)°
Mr = 271.8	V = 1334.33 (3) Å^3
Triclinic, I1	Z = 8
Hall symbol: -I	F(000) = 1040
a = 8.1602 (1) Å	Dx = 2.706 Mg m^−3
b = 12.8612 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 14.1975 (1) Å	µ = 1.31 mm^−1
α = 93.5348 (11)°	T = 100 K
β = 116.1178 (11)°	, yellow

Data collection

Bruker CCD diffractometer	Rint = 0.062
Radiation source: X-ray tube	θmax = 30.5°, θmin = 2.2°
Graphite monochromator	h = −11→11
13077 measured reflections	k = −18→17
4073 independent reflections	l = −20→20
2155 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.027	0 constraints
wR(F^2) = 0.088	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.27	(Δ/σ)max = 0.009
4073 reflections	Δρmax = 0.36 e Å^−3
265 parameters	Δρmin = −0.33 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Moi	0.27222 (16)	0.03167 (14)	−0.95270 (13)	0.0188 (5)	0.437 (4)
Moo	0.26613 (19)	0.9834 (3)	−0.91593 (19)	0.0312 (8)	0.356 (4)
Mzo	0.77047 (16)	−0.46934 (14)	−0.95277 (15)	0.0117 (4)	0.439 (5)
Mzi	0.7653 (2)	−0.5131 (4)	−0.9183 (3)	0.0386 (11)	0.346 (5)
T1oo	0.00660 (8)	0.16213 (4)	−0.89354 (4)	0.0065 (2)	0.961 (3)
T1mo	0.00218 (8)	0.81613 (4)	−0.88373 (4)	0.0081 (2)	0.968 (3)
T1oz	−0.50583 (8)	0.33661 (4)	−1.10809 (4)	0.0078 (2)	0.971 (3)
T1mz	−0.49641 (8)	0.31661 (4)	−0.88507 (4)	0.0051 (2)	0.958 (3)
T2oo	−0.31444 (8)	0.10923 (4)	−0.84177 (4)	0.0068 (2)	0.967 (3)
T2mo	−0.82026 (8)	0.37931 (4)	−1.32081 (4)	0.0053 (2)	0.967 (2)
T2oz	−0.81660 (8)	0.60787 (4)	−0.84161 (4)	0.0065 (2)	0.968 (3)
T2mz	−0.81881 (8)	0.37797 (4)	−0.82190 (4)	0.0072 (2)	0.972 (3)
Oa1z	0.5020 (2)	−0.37160 (11)	−1.01032 (10)	0.0213 (7)
Oa1o	0.0046 (2)	0.12879 (11)	−1.00985 (10)	0.0214 (6)
Odmz	0.1888 (2)	−0.13452 (11)	−1.28509 (11)	0.0235 (6)
Obmz	0.1832 (2)	0.14712 (11)	−0.62132 (13)	0.0272 (7)
Odmo	−0.1916 (2)	0.13367 (11)	−1.21613 (11)	0.0225 (6)
Obmo	0.1857 (2)	0.14727 (11)	−1.12393 (13)	0.0260 (7)
Odoo	0.19701 (19)	0.10729 (10)	−0.80925 (11)	0.0178 (6)
Odoz	0.80098 (19)	−0.10626 (11)	−0.69121 (11)	0.0184 (6)
Oboo	0.1851 (2)	−0.10322 (11)	−1.09367 (11)	0.0205 (6)
Oboz	0.3108 (2)	−0.39706 (10)	−0.90526 (11)	0.0195 (6)
Oa2z	0.42131 (18)	0.00881 (10)	−0.63864 (10)	0.0152 (6)
Oa2o	0.57946 (18)	−0.00884 (10)	−0.86104 (10)	0.0139 (6)
Ocmz	0.48738 (19)	−0.18807 (11)	−1.10498 (11)	0.0193 (6)
Ocmo	−0.01198 (19)	0.31429 (12)	−1.10651 (11)	0.0200 (6)
Ocoz	0.51419 (19)	−0.20935 (11)	−0.85787 (11)	0.0177 (6)
Ocoo	0.4870 (2)	0.21233 (12)	−0.63990 (11)	0.0198 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Moi	0.0122 (5)	0.0230 (8)	0.0190 (7)	0.0035 (5)	0.0054 (5)	−0.0036 (6)
Moo	0.0103 (7)	0.0600 (18)	0.0224 (10)	−0.0127 (7)	0.0099 (7)	−0.0232 (11)
Mzo	0.0064 (5)	0.0164 (7)	0.0102 (7)	0.0038 (4)	0.0022 (4)	−0.0035 (5)
Mzi	0.0122 (8)	0.074 (3)	0.0268 (13)	−0.0055 (9)	0.0092 (8)	−0.0241 (16)
T1oo	0.0049 (3)	0.0098 (3)	0.0049 (3)	−0.0035 (2)	0.0023 (3)	0.0008 (2)
T1mo	0.0069 (3)	0.0119 (3)	0.0059 (3)	0.0022 (2)	0.0033 (3)	−0.0003 (2)
T1oz	0.0074 (3)	0.0095 (3)	0.0073 (3)	−0.0020 (2)	0.0038 (3)	0.0025 (2)
T1mz	0.0046 (3)	0.0074 (3)	0.0041 (3)	0.0035 (2)	0.0023 (3)	0.0015 (2)
T2oo	0.0053 (3)	0.0061 (3)	0.0086 (3)	0.0003 (2)	0.0028 (3)	0.0010 (2)
T2mo	0.0044 (3)	0.0046 (3)	0.0072 (3)	0.0000 (2)	0.0027 (3)	0.0022 (2)
T2oz	0.0051 (3)	0.0060 (3)	0.0082 (3)	0.0004 (2)	0.0030 (3)	0.0001 (2)
T2mz	0.0056 (3)	0.0084 (3)	0.0082 (3)	−0.0008 (2)	0.0034 (3)	0.0017 (2)
Oa1z	0.0311 (10)	0.0241 (8)	0.0145 (8)	0.0045 (7)	0.0147 (8)	0.0063 (6)
Oa1o	0.0269 (9)	0.0269 (9)	0.0147 (8)	0.0015 (7)	0.0130 (7)	0.0022 (6)
Odmz	0.0195 (9)	0.0213 (9)	0.0208 (8)	0.0039 (7)	0.0010 (7)	−0.0015 (7)
Obmz	0.0204 (9)	0.0246 (9)	0.0390 (10)	0.0001 (7)	0.0161 (8)	−0.0038 (8)
Odmo	0.0169 (8)	0.0202 (8)	0.0222 (8)	0.0021 (7)	0.0015 (7)	−0.0028 (7)
Obmo	0.0222 (9)	0.0186 (8)	0.0420 (10)	0.0004 (7)	0.0190 (8)	−0.0024 (7)
Odoo	0.0185 (8)	0.0161 (8)	0.0165 (8)	−0.0011 (6)	0.0056 (7)	0.0011 (6)
Odoz	0.0164 (8)	0.0180 (8)	0.0154 (8)	−0.0016 (6)	0.0020 (6)	0.0011 (6)
Oboo	0.0195 (8)	0.0181 (8)	0.0266 (8)	−0.0034 (6)	0.0134 (7)	−0.0024 (7)
Oboz	0.0194 (8)	0.0147 (8)	0.0277 (9)	0.0006 (6)	0.0133 (7)	0.0019 (6)
Oa2z	0.0152 (8)	0.0149 (7)	0.0162 (8)	−0.0030 (6)	0.0077 (7)	0.0010 (6)
Oa2o	0.0125 (8)	0.0149 (7)	0.0147 (7)	0.0016 (6)	0.0060 (6)	0.0037 (6)
Ocmz	0.0179 (8)	0.0215 (8)	0.0154 (8)	0.0050 (6)	0.0046 (7)	−0.0010 (6)
Ocmo	0.0171 (8)	0.0252 (8)	0.0150 (8)	0.0051 (6)	0.0053 (7)	−0.0047 (6)
Ocoz	0.0155 (8)	0.0190 (8)	0.0189 (8)	−0.0008 (6)	0.0074 (7)	0.0049 (6)
Ocoo	0.0164 (8)	0.0265 (9)	0.0175 (8)	−0.0049 (7)	0.0085 (7)	0.0027 (7)