Zr3Mn3Sn4Ga: a new hexagonal Ti6Sn5-type quaternary intermetallic

Clausse, T.; Diop, L.V.B.; Martin, N.P.; Sibille, R.; Mazet, T.

doi:10.1107/S2052520622009453

Zr₃Mn₃Sn₄Ga: a new hexagonal Ti₆Sn₅-type quaternary intermetallic

T. Clausse, L. V. B. Diop, N. P. Martin, R. Sibille and T. Mazet

The discovery of a new quaternary intermetallic compound of composition Zr₃Mn₃Sn₄Ga during a survey of the Zr–Mn–Sn–Ga phase diagram is reported. Single-crystal X-ray diffraction reveals that the new compound crystallizes in a hexagonal lattice (space group P6₃/mmc, No. 194). The analysis of single-crystal X-ray diffraction data indicates that the atomic arrangement is an ordered variant of the high-temperature hexagonal Ti₆Sn₅ crystal structure. From a simple geometry point of view, the unit cell consists of GaZr₃ octahedra chains and Mn chains growing along the sixfold symmetry axis c. The Mn chains are stacked within the ab basal plane in a kagome geometry, with large interatomic distances. The possible slight levels of Sn/Ga and Zr/Mn mixed occupancy based on additional results of electron probe microanalysis and single-crystal neutron diffraction are discussed. It is noteworthy that this compound is the first quaternary intermetallic discovered in this structure and the first Ti₆Sn₅ derivative bearing a magnetic metal, namely Mn, in the 6g position, which may give rise to interesting physical properties.

Keywords: intermetallic; X-rays diffraction; kagome; neutron diffraction.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520622009453/ra5117sup1.cif Contains datablocks zrmnsnga_300k, zrmnsnga_100k, ZrMnGaSn_neutron1, ZrMnGaSn_neutron2
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520622009453/ra5117zrmnsnga_300ksup2.hkl Contains datablock zrmnsnga_300k
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520622009453/ra5117zrmnsnga_100ksup3.hkl Contains datablock zrmnsnga_100k

CCDC references: 2209554; 2211262; 2211263; 2211264

Computing details top

Cell refinement: SAINT V8.38A (Bruker, 2018) for zrmnsnga_300k, zrmnsnga_100k. Data reduction: SAINT V8.38A (Bruker, 2018) for zrmnsnga_300k, zrmnsnga_100k; DATARED (CFML-v.1) for ZrMnGaSn_neutron1, ZrMnGaSn_neutron2. Program(s) used to solve structure: SHELXS (Sheldrick, 2008) for zrmnsnga_300k, zrmnsnga_100k. Program(s) used to refine structure: SHELXL 2018/3 (Sheldrick, 2015) for zrmnsnga_300k, zrmnsnga_100k; FULLPROF for ZrMnGaSn_neutron1, ZrMnGaSn_neutron2. Molecular graphics: Olex2 1.3 (Dolomanov et al., 2009) for zrmnsnga_300k, zrmnsnga_100k. Software used to prepare material for publication: Olex2 1.3 (Dolomanov et al., 2009) for zrmnsnga_300k, zrmnsnga_100k.

(zrmnsnga_300k) top

Crystal data top

GaMn₃Sn₄Zr₃	D_x = 7.900 Mg m⁻³
M_r = 982.96	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6₃/mmc	Cell parameters from 9785 reflections
a = 9.2073 (4) Å	θ = 4.4–43.1°
c = 5.6287 (2) Å	µ = 22.99 mm⁻¹
V = 413.24 (4) Å³	T = 300 K
Z = 2	Needle, metallic gray
F(000) = 852	0.11 × 0.10 × 0.09 mm

Data collection top

Bruker APEX-II CCD diffractometer	622 reflections with I > 2σ(I)
φ and ω scans	R_int = 0.033
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1473 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.6136. The λ/2 correction factor is Not present.	θ_max = 43.2°, θ_min = 2.6°
T_min = 0.459, T_max = 0.749	h = −17→17
36702 measured reflections	k = −17→17
622 independent reflections	l = −10→10

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0039P)² + 2.0701P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.015	(Δ/σ)_max < 0.001
wR(F²) = 0.033	Δρ_max = 1.26 e Å⁻³
S = 1.36	Δρ_min = −1.43 e Å⁻³
622 reflections	Extinction correction: SHELXL-2018/3 (Sheldrick 2018), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
18 parameters	Extinction coefficient: 0.0072 (3)
0 restraints

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Sn1(6h)	0.78917 (3)	0.57834 (2)	0.250000	0.00638 (5)
Sn2(2c)	0.333333	0.666667	0.250000	0.00726 (6)
Zr1(6h)	0.14705 (4)	0.29409 (2)	0.250000	0.00518 (6)
Ga1(2a)	0.000000	0.000000	0.000000	0.00595 (9)
Mn1(6g)	0.500000	0.000000	0.000000	0.00660 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sn1(6h)	0.00591 (6)	0.00809 (8)	0.00585 (7)	0.00405 (4)	0.00000	0.00000
Sn2(2c)	0.00545 (8)	0.00545 (8)	0.01089 (14)	0.00273 (4)	0.00000	0.00000
Zr1(6h)	0.00583 (8)	0.00445 (10)	0.00480 (10)	0.00223 (5)	0.00000	0.00000
Ga1(2a)	0.00602 (13)	0.00602 (13)	0.0058 (2)	0.00301 (6)	0.00000	0.00000
Mn1(6g)	0.00603 (11)	0.00742 (16)	0.00680 (15)	0.00371 (8)	−0.00088 (7)	−0.00177 (13)

Geometric parameters (Å, º) top

Sn1—Zr1ⁱ	2.9865 (2)	Sn2—Mn1^xi	3.0074 (1)
Sn1—Zr1	2.9926 (2)	Sn2—Mn1^xii	3.0074 (1)
Sn1—Zr1ⁱⁱ	2.9865 (2)	Sn2—Mn1^iv	3.0074 (1)
Sn1—Zr1ⁱⁱⁱ	2.9926 (2)	Zr1—Zr1ⁱⁱ	3.6633 (2)
Sn1—Mn1^iv	2.7692 (1)	Zr1—Ga1	2.7348 (3)
Sn1—Mn1^v	2.7692 (1)	Zr1—Ga1ⁱⁱ	2.7348 (3)
Sn1—Mn1	2.7692 (1)	Zr1—Mn1^iv	3.1582 (2)
Sn1—Mn1^vi	2.7692 (1)	Zr1—Mn1^x	3.1582 (2)
Sn2—Zr1^vii	2.9708 (3)	Zr1—Mn1^v	3.1582 (2)
Sn2—Zr1^viii	2.9708 (3)	Zr1—Mn1^xi	3.1582 (2)
Sn2—Zr1	2.9708 (3)	Ga1—Ga1ⁱⁱ	2.8144 (1)
Sn2—Mn1^ix	3.0074 (1)	Ga1—Ga1^v	2.8144 (1)
Sn2—Mn1^x	3.0074 (1)	Mn1—Mn1^xiii	2.8144 (1)
Sn2—Mn1^v	3.0074 (1)	Mn1—Mn1^iv	2.8144 (1)

Zr1ⁱ—Sn1—Zr1ⁱⁱ	85.687 (14)	Ga1ⁱⁱ—Zr1—Mn1^v	102.504 (3)
Zr1ⁱⁱ—Sn1—Zr1	75.567 (7)	Ga1—Zr1—Mn1^x	102.504 (3)
Zr1ⁱ—Sn1—Zr1	75.567 (7)	Ga1—Zr1—Mn1^xi	102.504 (3)
Zr1ⁱ—Sn1—Zr1ⁱⁱⁱ	75.567 (7)	Ga1—Zr1—Mn1^iv	132.457 (5)
Zr1—Sn1—Zr1ⁱⁱⁱ	140.255 (15)	Ga1ⁱⁱ—Zr1—Mn1^iv	102.504 (3)
Zr1ⁱⁱ—Sn1—Zr1ⁱⁱⁱ	75.568 (7)	Ga1ⁱⁱ—Zr1—Mn1^xi	132.457 (5)
Mn1^vi—Sn1—Zr1ⁱⁱ	66.432 (5)	Ga1—Zr1—Mn1^v	132.457 (5)
Mn1^iv—Sn1—Zr1ⁱⁱ	136.937 (7)	Ga1ⁱⁱ—Zr1—Mn1^x	132.457 (5)
Mn1—Sn1—Zr1ⁱⁱ	136.937 (7)	Mn1^v—Zr1—Zr1ⁱⁱ	54.552 (5)
Mn1^v—Sn1—Zr1ⁱⁱ	66.432 (5)	Mn1^xi—Zr1—Zr1ⁱⁱ	155.888 (6)
Mn1—Sn1—Zr1ⁱⁱⁱ	66.346 (3)	Mn1^iv—Zr1—Zr1ⁱⁱ	103.187 (4)
Mn1^iv—Sn1—Zr1ⁱ	66.432 (5)	Mn1^x—Zr1—Zr1ⁱⁱ	96.007 (4)
Mn1^v—Sn1—Zr1ⁱ	136.937 (7)	Mn1^v—Zr1—Mn1^x	52.918 (4)
Mn1—Sn1—Zr1ⁱ	66.432 (5)	Mn1^x—Zr1—Mn1^iv	117.352 (10)
Mn1^iv—Sn1—Zr1ⁱⁱⁱ	123.680 (2)	Mn1^v—Zr1—Mn1^iv	93.578 (7)
Mn1^vi—Sn1—Zr1ⁱ	136.937 (7)	Mn1^v—Zr1—Mn1^xi	117.352 (10)
Mn1^v—Sn1—Zr1ⁱⁱⁱ	123.681 (2)	Mn1^x—Zr1—Mn1^xi	93.578 (7)
Mn1^vi—Sn1—Zr1	123.680 (2)	Mn1^iv—Zr1—Mn1^xi	52.918 (4)
Mn1^v—Sn1—Zr1	66.346 (3)	Zr1^xiv—Ga1—Zr1^xv	95.904 (5)
Mn1^iv—Sn1—Zr1	66.346 (3)	Zr1^xvi—Ga1—Zr1^xvii	95.904 (5)
Mn1—Sn1—Zr1	123.680 (2)	Zr1^xiv—Ga1—Zr1^xvii	84.096 (5)
Mn1^vi—Sn1—Zr1ⁱⁱⁱ	66.346 (3)	Zr1^xvii—Ga1—Zr1^xv	180.0
Mn1—Sn1—Mn1^v	153.928 (9)	Zr1—Ga1—Zr1^xvii	84.096 (5)
Mn1—Sn1—Mn1^vi	112.447 (4)	Zr1^v—Ga1—Zr1^xvii	95.904 (5)
Mn1^iv—Sn1—Mn1^vi	153.928 (9)	Zr1^xvi—Ga1—Zr1^xv	84.096 (5)
Mn1^vi—Sn1—Mn1^v	61.081 (3)	Zr1^xiv—Ga1—Zr1^v	180.0
Mn1^iv—Sn1—Mn1	61.081 (3)	Zr1—Ga1—Zr1^xv	95.904 (5)
Mn1^iv—Sn1—Mn1^v	112.447 (4)	Zr1^xvi—Ga1—Zr1	180.0
Zr1^viii—Sn2—Zr1	120.0	Zr1^v—Ga1—Zr1^xv	84.096 (5)
Zr1^viii—Sn2—Zr1^vii	120.0	Zr1—Ga1—Zr1^xiv	95.904 (5)
Zr1—Sn2—Zr1^vii	120.0	Zr1^xvi—Ga1—Zr1^v	95.904 (5)
Zr1^viii—Sn2—Mn1^xii	63.8	Zr1—Ga1—Zr1^v	84.096 (5)
Zr1^vii—Sn2—Mn1^iv	152.102 (1)	Zr1^xvi—Ga1—Zr1^xiv	84.096 (5)
Zr1^viii—Sn2—Mn1^iv	63.776 (1)	Zr1—Ga1—Ga1ⁱⁱ	59.033 (4)
Zr1^vii—Sn2—Mn1^xi	152.102 (1)	Zr1^xvi—Ga1—Ga1ⁱⁱ	120.967 (4)
Zr1—Sn2—Mn1^x	63.8	Zr1—Ga1—Ga1^v	120.967 (4)
Zr1—Sn2—Mn1^iv	63.8	Zr1^xiv—Ga1—Ga1ⁱⁱ	59.033 (4)
Zr1^viii—Sn2—Mn1^v	152.102 (1)	Zr1^xv—Ga1—Ga1^v	120.967 (4)
Zr1^vii—Sn2—Mn1^x	63.8	Zr1^v—Ga1—Ga1ⁱⁱ	120.967 (4)
Zr1^vii—Sn2—Mn1^v	63.775 (1)	Zr1^xiv—Ga1—Ga1^v	120.967 (4)
Zr1^vii—Sn2—Mn1^xii	63.776 (1)	Zr1^xvii—Ga1—Ga1ⁱⁱ	120.967 (4)
Zr1—Sn2—Mn1^ix	152.102 (1)	Zr1^xvii—Ga1—Ga1^v	59.033 (4)
Zr1—Sn2—Mn1^v	63.8	Zr1^xv—Ga1—Ga1ⁱⁱ	59.033 (4)
Zr1^vii—Sn2—Mn1^ix	63.8	Zr1^xvi—Ga1—Ga1^v	59.033 (4)
Zr1^viii—Sn2—Mn1^x	152.102 (1)	Zr1^v—Ga1—Ga1^v	59.033 (4)
Zr1^viii—Sn2—Mn1^xi	63.776 (1)	Ga1ⁱⁱ—Ga1—Ga1^v	180.0
Zr1—Sn2—Mn1^xii	152.102 (1)	Sn1—Mn1—Sn1^xviii	180.0
Zr1—Sn2—Mn1^xi	63.8	Sn1^xix—Mn1—Sn1^viii	180.0
Zr1^viii—Sn2—Mn1^ix	63.8	Sn1^xviii—Mn1—Sn1^viii	104.684 (9)
Mn1^ix—Sn2—Mn1^xi	127.551 (1)	Sn1—Mn1—Sn1^xix	104.684 (9)
Mn1^xi—Sn2—Mn1^xii	99.881 (2)	Sn1^xviii—Mn1—Sn1^xix	75.316 (9)
Mn1^xii—Sn2—Mn1^x	99.881 (2)	Sn1—Mn1—Sn1^viii	75.316 (9)
Mn1^v—Sn2—Mn1^x	55.796 (2)	Sn1—Mn1—Sn2ⁱⁱⁱ	72.617 (3)
Mn1^xi—Sn2—Mn1^x	99.881 (1)	Sn1—Mn1—Sn2^xx	107.383 (3)
Mn1^ix—Sn2—Mn1^v	99.881 (1)	Sn1^xix—Mn1—Sn2^xx	72.617 (3)
Mn1^ix—Sn2—Mn1^xii	55.796 (2)	Sn1^xviii—Mn1—Sn2ⁱⁱⁱ	107.383 (3)
Mn1^xi—Sn2—Mn1^v	127.6	Sn1^xviii—Mn1—Sn2^xx	72.617 (3)
Mn1^ix—Sn2—Mn1^x	127.551 (1)	Sn1^xix—Mn1—Sn2ⁱⁱⁱ	107.383 (3)
Mn1^iv—Sn2—Mn1^v	99.881 (2)	Sn1^viii—Mn1—Sn2ⁱⁱⁱ	72.617 (3)
Mn1^iv—Sn2—Mn1^x	127.6	Sn1^viii—Mn1—Sn2^xx	107.383 (3)
Mn1^xii—Sn2—Mn1^v	127.551 (1)	Sn1^xviii—Mn1—Zr1ⁱⁱⁱ	119.780 (4)
Mn1^xi—Sn2—Mn1^iv	55.796 (3)	Sn1^xviii—Mn1—Zr1^xxi	60.084 (6)
Mn1^ix—Sn2—Mn1^iv	99.881 (2)	Sn1^viii—Mn1—Zr1^xxi	60.220 (3)
Mn1^iv—Sn2—Mn1^xii	127.551 (1)	Sn1^viii—Mn1—Zr1ⁱⁱⁱ	119.917 (6)
Sn1^v—Zr1—Sn1ⁱ	154.313 (14)	Sn1^xix—Mn1—Zr1^xxi	119.780 (4)
Sn1^xi—Zr1—Sn1	140.255 (15)	Sn1^xviii—Mn1—Zr1^xx	60.220 (4)
Sn1^v—Zr1—Sn1	94.334 (1)	Sn1—Mn1—Zr1ⁱⁱⁱ	60.220 (4)
Sn1^v—Zr1—Sn1^xi	94.333 (1)	Sn1^viii—Mn1—Zr1^xx	60.083 (6)
Sn1ⁱ—Zr1—Sn1^xi	94.334 (1)	Sn1^xix—Mn1—Zr1ⁱⁱⁱ	60.083 (6)
Sn1ⁱ—Zr1—Sn1	94.334 (1)	Sn1—Mn1—Zr1ⁱ	60.084 (6)
Sn1^v—Zr1—Zr1ⁱⁱ	52.291 (5)	Sn1—Mn1—Zr1^xx	119.780 (3)
Sn1^xi—Zr1—Zr1ⁱⁱ	146.234 (4)	Sn1^xviii—Mn1—Zr1ⁱ	119.916 (6)
Sn1ⁱ—Zr1—Zr1ⁱⁱ	117.993 (2)	Sn1^xix—Mn1—Zr1^xx	119.917 (6)
Sn1—Zr1—Zr1ⁱⁱ	52.142 (4)	Sn1^viii—Mn1—Zr1ⁱ	119.780 (4)
Sn1—Zr1—Mn1^xi	104.023 (8)	Sn1—Mn1—Zr1^xxi	119.916 (6)
Sn1^v—Zr1—Mn1^xi	145.707 (6)	Sn1^xix—Mn1—Zr1ⁱ	60.220 (4)
Sn1^xi—Zr1—Mn1^iv	104.023 (8)	Sn1^xviii—Mn1—Mn1^iv	120.540 (2)
Sn1ⁱ—Zr1—Mn1^v	145.707 (6)	Sn1—Mn1—Mn1^iv	59.460 (2)
Sn1^xi—Zr1—Mn1^xi	53.434 (3)	Sn1^viii—Mn1—Mn1^xiii	120.540 (2)
Sn1^xi—Zr1—Mn1^v	104.023 (8)	Sn1^xix—Mn1—Mn1^iv	120.540 (2)
Sn1—Zr1—Mn1^iv	53.434 (3)	Sn1^xix—Mn1—Mn1^xiii	59.460 (2)
Sn1—Zr1—Mn1^x	104.023 (8)	Sn1^viii—Mn1—Mn1^iv	59.460 (2)
Sn1ⁱ—Zr1—Mn1^xi	53.484 (3)	Sn1—Mn1—Mn1^xiii	120.540 (2)
Sn1^v—Zr1—Mn1^iv	145.707 (6)	Sn1^xviii—Mn1—Mn1^xiii	59.460 (2)
Sn1—Zr1—Mn1^v	53.434 (3)	Sn2ⁱⁱⁱ—Mn1—Sn2^xx	180.0
Sn1ⁱ—Zr1—Mn1^iv	53.485 (3)	Sn2^xx—Mn1—Zr1ⁱⁱⁱ	122.451 (5)
Sn1^v—Zr1—Mn1^v	53.485 (3)	Sn2^xx—Mn1—Zr1^xxi	122.452 (5)
Sn1ⁱ—Zr1—Mn1^x	145.707 (6)	Sn2ⁱⁱⁱ—Mn1—Zr1ⁱⁱⁱ	57.549 (5)
Sn1^xi—Zr1—Mn1^x	53.434 (3)	Sn2^xx—Mn1—Zr1^xx	57.549 (5)
Sn1^v—Zr1—Mn1^x	53.485 (3)	Sn2ⁱⁱⁱ—Mn1—Zr1^xx	122.451 (5)
Sn2—Zr1—Sn1ⁱ	102.844 (7)	Sn2ⁱⁱⁱ—Mn1—Zr1^xxi	57.548 (5)
Sn2—Zr1—Sn1^xi	70.128 (7)	Sn2ⁱⁱⁱ—Mn1—Zr1ⁱ	122.452 (5)
Sn2—Zr1—Sn1	70.127 (7)	Sn2^xx—Mn1—Zr1ⁱ	57.548 (5)
Sn2—Zr1—Sn1^v	102.844 (7)	Zr1ⁱ—Mn1—Zr1ⁱⁱⁱ	70.895 (9)
Sn2—Zr1—Zr1ⁱⁱ	108.667 (2)	Zr1ⁱ—Mn1—Zr1^xx	109.105 (9)
Sn2—Zr1—Mn1^v	58.676 (5)	Zr1ⁱ—Mn1—Zr1^xxi	180.0
Sn2—Zr1—Mn1^x	58.676 (5)	Zr1^xxi—Mn1—Zr1ⁱⁱⁱ	109.105 (9)
Sn2—Zr1—Mn1^iv	58.676 (5)	Zr1^xxi—Mn1—Zr1^xx	70.895 (9)
Sn2—Zr1—Mn1^xi	58.676 (5)	Zr1ⁱⁱⁱ—Mn1—Zr1^xx	180.0
Ga1—Zr1—Sn1^xi	78.905 (6)	Mn1^xiii—Mn1—Sn2ⁱⁱⁱ	62.102 (1)
Ga1ⁱⁱ—Zr1—Sn1	78.906 (6)	Mn1^iv—Mn1—Sn2ⁱⁱⁱ	117.898 (1)
Ga1ⁱⁱ—Zr1—Sn1ⁱ	79.012 (6)	Mn1^xiii—Mn1—Sn2^xx	117.898 (1)
Ga1ⁱⁱ—Zr1—Sn1^xi	140.839 (10)	Mn1^iv—Mn1—Sn2^xx	62.102 (1)
Ga1—Zr1—Sn1ⁱ	79.012 (6)	Mn1^xiii—Mn1—Zr1^xxi	63.541 (2)
Ga1ⁱⁱ—Zr1—Sn1^v	79.012 (6)	Mn1^iv—Mn1—Zr1^xx	63.541 (2)
Ga1—Zr1—Sn1	140.839 (10)	Mn1^xiii—Mn1—Zr1ⁱ	116.459 (2)
Ga1—Zr1—Sn1^v	79.012 (6)	Mn1^xiii—Mn1—Zr1ⁱⁱⁱ	63.541 (2)
Ga1—Zr1—Sn2	149.033 (4)	Mn1^iv—Mn1—Zr1ⁱⁱⁱ	116.459 (2)
Ga1ⁱⁱ—Zr1—Sn2	149.033 (4)	Mn1^iv—Mn1—Zr1ⁱ	63.541 (2)
Ga1ⁱⁱ—Zr1—Zr1ⁱⁱ	47.952 (2)	Mn1^xiii—Mn1—Zr1^xx	116.459 (2)
Ga1—Zr1—Zr1ⁱⁱ	96.942 (6)	Mn1^iv—Mn1—Zr1^xxi	116.459 (2)
Ga1—Zr1—Ga1ⁱⁱ	61.934 (7)	Mn1^xiii—Mn1—Mn1^iv	180.0

Symmetry codes: (i) y, −x+y, −z; (ii) x−y, x, z+1/2; (iii) x, y, z+1; (iv) −x+1, −y, z−1/2; (v) x−y, x, z−1/2; (vi) −x+y+1, −x+1, z; (vii) −x+y+1, −x+1, −z−1/2; (viii) −y+1, x−y, z; (ix) y+1, −x+y+1, z−1/2; (x) −x+y+1, −x+1, z−1; (xi) x, y, z−1; (xii) −y+1, x−y, z−1; (xiii) −x+1, −y, z+1/2; (xiv) −x+y, −x, −z−1/2; (xv) −y, x−y, z; (xvi) −x, −y, −z−1; (xvii) y, −x+y, −z−1; (xviii) −x+1, −y, −z+1; (xix) y, −x+y, −z+1; (xx) −x+1, −y, −z; (xxi) −y+1, x−y, z+1.

(zrmnsnga_100k) top

Crystal data top

GaMn₃Sn₄Zr₃	D_x = 7.944 Mg m⁻³
M_r = 982.96	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6₃/mmc	Cell parameters from 9901 reflections
a = 9.1953 (18) Å	θ = 2.6–43.0°
c = 5.6118 (11) Å	µ = 23.12 mm⁻¹
V = 410.93 (18) Å³	T = 100 K
Z = 2	Needle, metallic gray
F(000) = 852	0.11 × 0.10 × 0.09 mm

Data collection top

Bruker APEX-II CCD diffractometer	618 reflections with I > 2σ(I)
φ and ω scans	R_int = 0.059
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1419 before and 0.0893 after correction. The Ratio of minimum to maximum transmission is 0.6091. The λ/2 correction factor is Not present.	θ_max = 43.0°, θ_min = 2.6°
T_min = 0.456, T_max = 0.749	h = −17→17
27596 measured reflections	k = −17→17
618 independent reflections	l = −10→10

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.005P)² + 4.8232P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.022	(Δ/σ)_max < 0.001
wR(F²) = 0.047	Δρ_max = 2.06 e Å⁻³
S = 1.32	Δρ_min = −2.41 e Å⁻³
618 reflections	Extinction correction: SHELXL-2018/3 (Sheldrick 2018), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
18 parameters	Extinction coefficient: 0.0061 (3)
0 restraints

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Sn1(6h)	0.78887 (4)	0.57774 (2)	0.250000	0.00261 (6)
Sn2(2c)	0.333333	0.666667	0.250000	0.00265 (8)
Zr1(6h)	0.14700 (5)	0.29401 (3)	0.250000	0.00204 (8)
Ga1(2a)	0.000000	0.000000	0.000000	0.00282 (12)
Mn1(6g)	0.500000	0.000000	0.000000	0.00248 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sn1(6h)	0.00224 (8)	0.00307 (10)	0.00282 (10)	0.00153 (5)	0.00000	0.00000
Sn2(2c)	0.00158 (10)	0.00158 (10)	0.00480 (17)	0.00079 (5)	0.00000	0.00000
Zr1(6h)	0.00201 (11)	0.00128 (14)	0.00260 (14)	0.00064 (7)	0.00000	0.00000
Ga1(2a)	0.00262 (17)	0.00262 (17)	0.0032 (3)	0.00131 (8)	0.00000	0.00000
Mn1(6g)	0.00208 (15)	0.0025 (2)	0.0030 (2)	0.00125 (10)	−0.00022 (8)	−0.00044 (17)

Geometric parameters (Å, º) top

Sn1—Zr1ⁱ	2.9860 (6)	Sn2—Mn1^xi	3.0024 (5)
Sn1—Zr1	2.9860 (5)	Sn2—Mn1^xii	3.0024 (5)
Sn1—Zr1ⁱⁱ	2.9859 (6)	Sn2—Mn1^vi	3.0024 (5)
Sn1—Zr1ⁱⁱⁱ	2.9860 (6)	Zr1—Zr1ⁱⁱ	3.6544 (6)
Sn1—Mn1^iv	2.7633 (4)	Zr1—Ga1	2.7295 (6)
Sn1—Mn1	2.7633 (4)	Zr1—Ga1ⁱⁱ	2.7295 (6)
Sn1—Mn1^v	2.7633 (4)	Zr1—Mn1^vi	3.1534 (6)
Sn1—Mn1^vi	2.7633 (4)	Zr1—Mn1^x	3.1534 (6)
Sn2—Zr1^vii	2.9676 (7)	Zr1—Mn1^v	3.1534 (6)
Sn2—Zr1^viii	2.9675 (7)	Zr1—Mn1^xi	3.1534 (6)
Sn2—Zr1	2.9676 (7)	Ga1—Ga1ⁱⁱ	2.8059 (5)
Sn2—Mn1^ix	3.0024 (5)	Ga1—Ga1^v	2.8059 (5)
Sn2—Mn1^x	3.0024 (5)	Mn1—Mn1^xiii	2.8059 (5)
Sn2—Mn1^v	3.0024 (5)	Mn1—Mn1^vi	2.8059 (5)

Zr1ⁱ—Sn1—Zr1ⁱⁱ	85.540 (18)	Ga1ⁱⁱ—Zr1—Mn1^v	102.564 (9)
Zr1ⁱⁱ—Sn1—Zr1	75.458 (10)	Ga1—Zr1—Mn1^x	102.564 (9)
Zr1ⁱ—Sn1—Zr1	75.458 (10)	Ga1—Zr1—Mn1^xi	102.564 (9)
Zr1ⁱ—Sn1—Zr1ⁱⁱⁱ	75.458 (10)	Ga1—Zr1—Mn1^vi	132.446 (7)
Zr1—Sn1—Zr1ⁱⁱⁱ	140.00 (2)	Ga1ⁱⁱ—Zr1—Mn1^vi	102.564 (9)
Zr1ⁱⁱ—Sn1—Zr1ⁱⁱⁱ	75.458 (10)	Ga1ⁱⁱ—Zr1—Mn1^xi	132.446 (7)
Mn1^vi—Sn1—Zr1ⁱⁱ	136.832 (10)	Ga1—Zr1—Mn1^v	132.446 (7)
Mn1^iv—Sn1—Zr1ⁱⁱ	66.394 (7)	Ga1ⁱⁱ—Zr1—Mn1^x	132.446 (7)
Mn1^v—Sn1—Zr1ⁱⁱ	66.394 (7)	Mn1^v—Zr1—Zr1ⁱⁱ	54.588 (7)
Mn1—Sn1—Zr1ⁱⁱ	136.832 (10)	Mn1^xi—Zr1—Zr1ⁱⁱ	155.885 (8)
Mn1^v—Sn1—Zr1ⁱⁱⁱ	123.621 (6)	Mn1^vi—Zr1—Zr1ⁱⁱ	103.268 (14)
Mn1^iv—Sn1—Zr1ⁱ	136.833 (10)	Mn1^x—Zr1—Zr1ⁱⁱ	95.956 (11)
Mn1—Sn1—Zr1ⁱ	66.393 (7)	Mn1^v—Zr1—Mn1^x	52.835 (14)
Mn1^v—Sn1—Zr1ⁱ	136.833 (10)	Mn1^x—Zr1—Mn1^vi	117.310 (14)
Mn1^iv—Sn1—Zr1ⁱⁱⁱ	66.393 (9)	Mn1^v—Zr1—Mn1^vi	93.607 (11)
Mn1^vi—Sn1—Zr1ⁱ	66.393 (7)	Mn1^v—Zr1—Mn1^xi	117.310 (14)
Mn1—Sn1—Zr1ⁱⁱⁱ	66.394 (9)	Mn1^x—Zr1—Mn1^xi	93.607 (11)
Mn1^vi—Sn1—Zr1	66.393 (10)	Mn1^vi—Zr1—Mn1^xi	52.835 (14)
Mn1—Sn1—Zr1	123.621 (6)	Zr1^v—Ga1—Zr1^xiv	84.048 (11)
Mn1^iv—Sn1—Zr1	123.621 (6)	Zr1^xv—Ga1—Zr1^xvi	95.952 (11)
Mn1^v—Sn1—Zr1	66.393 (9)	Zr1^v—Ga1—Zr1^xvi	95.952 (11)
Mn1^vi—Sn1—Zr1ⁱⁱⁱ	123.622 (6)	Zr1^xvi—Ga1—Zr1^xiv	180.0
Mn1^v—Sn1—Mn1	154.110 (12)	Zr1^xvii—Ga1—Zr1^xvi	84.048 (11)
Mn1^v—Sn1—Mn1^vi	112.589 (13)	Zr1—Ga1—Zr1^xvi	84.047 (11)
Mn1^iv—Sn1—Mn1^vi	154.110 (12)	Zr1^xv—Ga1—Zr1^xiv	84.048 (11)
Mn1^vi—Sn1—Mn1	61.021 (14)	Zr1^v—Ga1—Zr1	84.047 (11)
Mn1^iv—Sn1—Mn1^v	61.021 (14)	Zr1^xvii—Ga1—Zr1^xiv	95.952 (11)
Mn1^iv—Sn1—Mn1	112.589 (13)	Zr1^xv—Ga1—Zr1^xvii	84.047 (11)
Zr1^viii—Sn2—Zr1	120.0	Zr1—Ga1—Zr1^xiv	95.953 (11)
Zr1^viii—Sn2—Zr1^vii	120.0	Zr1^xvii—Ga1—Zr1^v	180.0
Zr1—Sn2—Zr1^vii	120.0	Zr1^xv—Ga1—Zr1	180.0
Zr1^viii—Sn2—Mn1^xii	63.765 (2)	Zr1^xvii—Ga1—Zr1	95.953 (11)
Zr1^vii—Sn2—Mn1^vi	152.142 (6)	Zr1^xv—Ga1—Zr1^v	95.953 (11)
Zr1^viii—Sn2—Mn1^vi	63.765 (2)	Zr1^xvii—Ga1—Ga1ⁱⁱ	59.069 (8)
Zr1^vii—Sn2—Mn1^xi	152.142 (6)	Zr1^xv—Ga1—Ga1ⁱⁱ	120.931 (8)
Zr1—Sn2—Mn1^x	63.765 (1)	Zr1^xvii—Ga1—Ga1^v	120.931 (8)
Zr1—Sn2—Mn1^vi	63.765 (1)	Zr1^v—Ga1—Ga1ⁱⁱ	120.931 (8)
Zr1^viii—Sn2—Mn1^v	152.142 (6)	Zr1^xiv—Ga1—Ga1^v	120.930 (8)
Zr1^vii—Sn2—Mn1^x	63.764 (2)	Zr1—Ga1—Ga1ⁱⁱ	59.070 (8)
Zr1^vii—Sn2—Mn1^v	63.764 (1)	Zr1^v—Ga1—Ga1^v	59.069 (8)
Zr1^vii—Sn2—Mn1^xii	63.766 (2)	Zr1^xvi—Ga1—Ga1ⁱⁱ	120.930 (8)
Zr1—Sn2—Mn1^ix	152.142 (6)	Zr1^xvi—Ga1—Ga1^v	59.070 (8)
Zr1—Sn2—Mn1^v	63.765 (1)	Zr1^xiv—Ga1—Ga1ⁱⁱ	59.070 (8)
Zr1^vii—Sn2—Mn1^ix	63.766 (2)	Zr1^xv—Ga1—Ga1^v	59.069 (8)
Zr1^viii—Sn2—Mn1^x	152.142 (6)	Zr1—Ga1—Ga1^v	120.931 (8)
Zr1^viii—Sn2—Mn1^xi	63.765 (2)	Ga1ⁱⁱ—Ga1—Ga1^v	180.0
Zr1—Sn2—Mn1^xii	152.142 (6)	Sn1—Mn1—Sn1^xviii	104.827 (13)
Zr1—Sn2—Mn1^xi	63.765 (2)	Sn1^viii—Mn1—Sn1^xix	104.827 (12)
Zr1^viii—Sn2—Mn1^ix	63.765 (2)	Sn1^xviii—Mn1—Sn1^xix	75.173 (12)
Mn1^ix—Sn2—Mn1^xi	127.530 (4)	Sn1—Mn1—Sn1^viii	75.173 (13)
Mn1^xi—Sn2—Mn1^xii	99.932 (8)	Sn1^xviii—Mn1—Sn1^viii	180.0
Mn1^xii—Sn2—Mn1^x	99.932 (8)	Sn1—Mn1—Sn1^xix	180.0
Mn1^v—Sn2—Mn1^x	55.715 (13)	Sn1—Mn1—Sn2ⁱⁱⁱ	72.501 (11)
Mn1^xi—Sn2—Mn1^x	99.932 (8)	Sn1—Mn1—Sn2^xx	107.499 (11)
Mn1^ix—Sn2—Mn1^v	99.932 (8)	Sn1^viii—Mn1—Sn2^xx	107.499 (10)
Mn1^ix—Sn2—Mn1^xii	55.715 (13)	Sn1^xviii—Mn1—Sn2ⁱⁱⁱ	107.499 (12)
Mn1^xi—Sn2—Mn1^v	127.530 (3)	Sn1^xviii—Mn1—Sn2^xx	72.501 (12)
Mn1^ix—Sn2—Mn1^x	127.530 (4)	Sn1^viii—Mn1—Sn2ⁱⁱⁱ	72.501 (12)
Mn1^vi—Sn2—Mn1^v	99.932 (8)	Sn1^xix—Mn1—Sn2ⁱⁱⁱ	107.498 (11)
Mn1^vi—Sn2—Mn1^x	127.530 (4)	Sn1^xix—Mn1—Sn2^xx	72.502 (11)
Mn1^xii—Sn2—Mn1^v	127.530 (4)	Sn1^xviii—Mn1—Zr1ⁱⁱⁱ	60.190 (8)
Mn1^xi—Sn2—Mn1^vi	55.715 (13)	Sn1^xviii—Mn1—Zr1^xxi	119.810 (13)
Mn1^ix—Sn2—Mn1^vi	99.932 (8)	Sn1^xix—Mn1—Zr1^xxi	60.191 (9)
Mn1^vi—Sn2—Mn1^xii	127.530 (4)	Sn1^xix—Mn1—Zr1ⁱⁱⁱ	119.810 (13)
Sn1^v—Zr1—Sn1^xi	94.336 (1)	Sn1^viii—Mn1—Zr1^xxi	60.190 (13)
Sn1ⁱ—Zr1—Sn1	94.336 (2)	Sn1^xviii—Mn1—Zr1^xx	119.810 (8)
Sn1^v—Zr1—Sn1	94.336 (2)	Sn1—Mn1—Zr1ⁱⁱⁱ	60.190 (13)
Sn1^v—Zr1—Sn1ⁱ	154.460 (18)	Sn1^xix—Mn1—Zr1^xx	60.190 (13)
Sn1^xi—Zr1—Sn1ⁱ	94.336 (2)	Sn1^viii—Mn1—Zr1ⁱⁱⁱ	119.810 (8)
Sn1^xi—Zr1—Sn1	140.00 (2)	Sn1—Mn1—Zr1ⁱ	60.191 (8)
Sn1^v—Zr1—Zr1ⁱⁱ	52.271 (10)	Sn1—Mn1—Zr1^xx	119.810 (13)
Sn1ⁱ—Zr1—Zr1ⁱⁱ	118.054 (6)	Sn1^xviii—Mn1—Zr1ⁱ	60.190 (13)
Sn1^xi—Zr1—Zr1ⁱⁱ	146.209 (8)	Sn1^viii—Mn1—Zr1^xx	60.190 (8)
Sn1—Zr1—Zr1ⁱⁱ	52.270 (11)	Sn1^xix—Mn1—Zr1ⁱ	119.810 (8)
Sn1—Zr1—Mn1^xi	103.895 (14)	Sn1—Mn1—Zr1^xxi	119.809 (8)
Sn1^v—Zr1—Mn1^xi	145.686 (9)	Sn1^viii—Mn1—Zr1ⁱ	119.810 (13)
Sn1ⁱ—Zr1—Mn1^vi	53.417 (5)	Sn1^xviii—Mn1—Mn1^vi	120.511 (7)
Sn1^xi—Zr1—Mn1^v	103.896 (14)	Sn1—Mn1—Mn1^vi	59.489 (7)
Sn1ⁱ—Zr1—Mn1^xi	53.417 (4)	Sn1^xix—Mn1—Mn1^xiii	59.489 (7)
Sn1ⁱ—Zr1—Mn1^v	145.686 (10)	Sn1^viii—Mn1—Mn1^vi	59.489 (7)
Sn1—Zr1—Mn1^vi	53.416 (6)	Sn1^viii—Mn1—Mn1^xiii	120.511 (7)
Sn1—Zr1—Mn1^x	103.895 (13)	Sn1^xix—Mn1—Mn1^vi	120.511 (7)
Sn1^xi—Zr1—Mn1^xi	53.416 (6)	Sn1—Mn1—Mn1^xiii	120.511 (7)
Sn1^v—Zr1—Mn1^vi	145.686 (9)	Sn1^xviii—Mn1—Mn1^xiii	59.489 (7)
Sn1—Zr1—Mn1^v	53.416 (6)	Sn2ⁱⁱⁱ—Mn1—Sn2^xx	180.0
Sn1^xi—Zr1—Mn1^vi	103.896 (13)	Sn2^xx—Mn1—Zr1ⁱⁱⁱ	122.419 (8)
Sn1^v—Zr1—Mn1^v	53.416 (5)	Sn2^xx—Mn1—Zr1^xxi	122.421 (7)
Sn1^xi—Zr1—Mn1^x	53.416 (6)	Sn2ⁱⁱⁱ—Mn1—Zr1ⁱⁱⁱ	57.581 (7)
Sn1ⁱ—Zr1—Mn1^x	145.686 (10)	Sn2^xx—Mn1—Zr1^xx	57.581 (7)
Sn1^v—Zr1—Mn1^x	53.416 (5)	Sn2ⁱⁱⁱ—Mn1—Zr1^xx	122.419 (8)
Sn2—Zr1—Sn1^xi	70.000 (11)	Sn2ⁱⁱⁱ—Mn1—Zr1^xxi	57.579 (7)
Sn2—Zr1—Sn1ⁱ	102.770 (9)	Sn2ⁱⁱⁱ—Mn1—Zr1ⁱ	122.421 (7)
Sn2—Zr1—Sn1	69.999 (11)	Sn2^xx—Mn1—Zr1ⁱ	57.579 (7)
Sn2—Zr1—Sn1^v	102.770 (9)	Zr1ⁱ—Mn1—Zr1ⁱⁱⁱ	70.824 (15)
Sn2—Zr1—Zr1ⁱⁱ	108.683 (4)	Zr1ⁱ—Mn1—Zr1^xx	109.176 (15)
Sn2—Zr1—Mn1^v	58.655 (7)	Zr1ⁱ—Mn1—Zr1^xxi	180.0
Sn2—Zr1—Mn1^x	58.655 (7)	Zr1^xxi—Mn1—Zr1ⁱⁱⁱ	109.176 (15)
Sn2—Zr1—Mn1^vi	58.655 (7)	Zr1^xxi—Mn1—Zr1^xx	70.824 (15)
Sn2—Zr1—Mn1^xi	58.655 (7)	Zr1ⁱⁱⁱ—Mn1—Zr1^xx	180.0
Ga1—Zr1—Sn1ⁱ	79.070 (8)	Mn1^xiii—Mn1—Sn2ⁱⁱⁱ	62.142 (7)
Ga1ⁱⁱ—Zr1—Sn1	79.070 (14)	Mn1^vi—Mn1—Sn2ⁱⁱⁱ	117.858 (7)
Ga1ⁱⁱ—Zr1—Sn1^xi	140.931 (14)	Mn1^xiii—Mn1—Sn2^xx	117.858 (7)
Ga1ⁱⁱ—Zr1—Sn1ⁱ	79.070 (8)	Mn1^vi—Mn1—Sn2^xx	62.142 (7)
Ga1—Zr1—Sn1^xi	79.070 (14)	Mn1^xiii—Mn1—Zr1^xxi	63.582 (7)
Ga1ⁱⁱ—Zr1—Sn1^v	79.070 (8)	Mn1^vi—Mn1—Zr1^xx	63.583 (7)
Ga1—Zr1—Sn1	140.931 (14)	Mn1^xiii—Mn1—Zr1ⁱ	116.418 (7)
Ga1—Zr1—Sn1^v	79.070 (8)	Mn1^xiii—Mn1—Zr1ⁱⁱⁱ	63.583 (7)
Ga1—Zr1—Sn2	149.070 (8)	Mn1^vi—Mn1—Zr1ⁱⁱⁱ	116.417 (7)
Ga1ⁱⁱ—Zr1—Sn2	149.070 (8)	Mn1^vi—Mn1—Zr1ⁱ	63.582 (7)
Ga1ⁱⁱ—Zr1—Zr1ⁱⁱ	47.976 (6)	Mn1^xiii—Mn1—Zr1^xx	116.417 (7)
Ga1—Zr1—Zr1ⁱⁱ	96.885 (13)	Mn1^vi—Mn1—Zr1^xxi	116.418 (7)
Ga1—Zr1—Ga1ⁱⁱ	61.861 (17)	Mn1^xiii—Mn1—Mn1^vi	180.0

Symmetry codes: (i) y, −x+y, −z; (ii) x−y, x, z+1/2; (iii) x, y, z+1; (iv) −x+y+1, −x+1, z; (v) x−y, x, z−1/2; (vi) −x+1, −y, z−1/2; (vii) −x+y+1, −x+1, −z−1/2; (viii) −y+1, x−y, z; (ix) y+1, −x+y+1, z−1/2; (x) −x+y+1, −x+1, z−1; (xi) x, y, z−1; (xii) −y+1, x−y, z−1; (xiii) −x+1, −y, z+1/2; (xiv) −y, x−y, z; (xv) −x, −y, −z−1; (xvi) y, −x+y, −z−1; (xvii) −x+y, −x, −z−1/2; (xviii) y, −x+y, −z+1; (xix) −x+1, −y, −z+1; (xx) −x+1, −y, −z; (xxi) −y+1, x−y, z+1.

(ZrMnGaSn_neutron1) top

Crystal data top

Hexagonal, P6₃/mmc	c = 5.63860 Å
Hall symbol: -P 6c 2c	V = 414.31 Å³
a = 9.21110 Å	Constant Wavelength Neutron Diffraction radiation, λ = 1.38300 Å

Data collection top

Radiation source: nuclear reactor	50 independent reflections
300 measured reflections	R_int = 0.075

Refinement top

R[F² > 2σ(F²)] = 0.059	9 parameters
wR(F²) = 0.091	0 restraints
50 reflections	3 constraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Sn1(6h)	0.7885 (5)	0.5770 (5)	0.250000	0.020 (3)*
Sn2(2c)	0.333333	0.666667	0.250000	0.027 (5)*
Zr1(6h)	0.1473 (4)	0.2946 (4)	0.250000	0.012 (3)*	0.935 (12)
Zr2(6g)	0.500000	0.000000	0.000000	0.000 (5)*	0.065 (12)
Ga1(2a)	0.000000	0.000000	0.000000	0.017 (4)*
Mn1(6g)	0.500000	0.000000	0.000000	0.000 (5)*	0.935 (12)
Mn2(6h)	0.1473 (4)	0.2946 (4)	0.250000	0.012 (3)*	0.065 (12)

(ZrMnGaSn_neutron2) top

Crystal data top

Hexagonal, P6₃/mmc	c = 5.63860 Å
Hall symbol: -P 6c 2c	V = 414.31 Å³
a = 9.21110 Å	Constant Wavelength Neutron Diffraction radiation, λ = 1.38300 Å

Data collection top

Radiation source: nuclear reactor	50 independent reflections
300 measured reflections	R_int = 0.075

Refinement top

R[F² > 2σ(F²)] = 0.064	7 parameters
wR(F²) = 0.122	5 constraints
50 reflections

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Sn1(6h)	0.7884 (7)	0.5768 (7)	0.250000	0.010 (3)*
Sn2(2c)	0.333333	0.666667	0.250000	0.027630*
Zr1(6h)	0.1475 (5)	0.2950 (5)	0.250000	0.014 (4)*
Ga1(2a)	0.000000	0.000000	0.000000	0.006 (4)*
Mn1(6g)	0.500000	0.000000	0.000000	0.019 (5)*

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