The material structure described by Cr3SnS8 is trigonal omega-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(3), one S(5), two equivalent S(2), and two equivalent S(4) atoms to form CrS6 octahedra that share edges with two equivalent Sn(1)S6 octahedra and edges with four equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form CrS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Sn(1)S6 octahedra. Sn(1) is bonded to one S(1), one S(6), two equivalent S(2), and two equivalent S(4) atoms to form SnS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra and edges with four equivalent Cr(2)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent Cr(2) and one Sn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Sn(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Sn(1) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to two equivalent Cr(2) and one Sn(1) atom. is represented by the CIF card [CIF]
data_Cr3SnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.259
_cell_length_b   6.733
_cell_length_c   6.739
_cell_angle_alpha   60.186
_cell_angle_beta   62.477
_cell_angle_gamma   62.404
_symmetry_Int_Tables_number   1
_cell_volume   241.485
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.501  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.501  0.999  1.0
  Cr  Cr2  1  0.500  0.999  0.500  1.0
  Sn  Sn3  1  0.000  0.500  0.500  1.0
  S  S4  1  0.722  0.761  0.760  1.0
  S  S5  1  0.278  0.240  0.743  1.0
  S  S6  1  0.278  0.742  0.240  1.0
  S  S7  1  0.717  0.261  0.261  1.0
  S  S8  1  0.722  0.257  0.760  1.0
  S  S9  1  0.281  0.740  0.740  1.0
  S  S10  1  0.278  0.239  0.240  1.0
  S  S11  1  0.722  0.760  0.257  1.0
[/CIF]
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The material structure described by Cr3SnS8 is trigonal omega-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(3), one S(5), two equivalent S(2), and two equivalent S(4) atoms to form CrS6 octahedra that share edges with two equivalent Sn(1)S6 octahedra and edges with four equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form CrS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Sn(1)S6 octahedra. Sn(1) is bonded to one S(1), one S(6), two equivalent S(2), and two equivalent S(4) atoms to form SnS6 octahedra that share edges with two equivalent Cr(1)S6 octahedra and edges with four equivalent Cr(2)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent Cr(2) and one Sn(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Sn(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Sn(1) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(2) atoms. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to two equivalent Cr(2) and one Sn(1) atom. is represented by the CIF card [CIF]
data_Cr3SnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.259
_cell_length_b   6.733
_cell_length_c   6.739
_cell_angle_alpha   60.186
_cell_angle_beta   62.477
_cell_angle_gamma   62.404
_symmetry_Int_Tables_number   1
_cell_volume   241.485
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.501  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.501  0.999  1.0
  Cr  Cr2  1  0.500  0.999  0.500  1.0
  Sn  Sn3  1  0.000  0.500  0.500  1.0
  S  S4  1  0.722  0.761  0.760  1.0
  S  S5  1  0.278  0.240  0.743  1.0
  S  S6  1  0.278  0.742  0.240  1.0
  S  S7  1  0.717  0.261  0.261  1.0
  S  S8  1  0.722  0.257  0.760  1.0
  S  S9  1  0.281  0.740  0.740  1.0
  S  S10  1  0.278  0.239  0.240  1.0
  S  S11  1  0.722  0.760  0.257  1.0
[/CIF]
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