The material described by Mg(CrS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Cr(2)S6 octahedra and edges with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra and edges with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(2), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Mg(CrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.186
_cell_length_b   7.186
_cell_length_c   7.186
_cell_angle_alpha   56.682
_cell_angle_beta   56.682
_cell_angle_gamma   56.682
_symmetry_Int_Tables_number   1
_cell_volume   242.295
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.500  1.000  0.500  1.0
  Cr  Cr2  1  1.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  1.000  0.000  0.000  1.0
  S  S5  1  0.758  0.259  0.758  1.0
  S  S6  1  0.242  0.242  0.741  1.0
  S  S7  1  0.242  0.741  0.242  1.0
  S  S8  1  0.741  0.242  0.242  1.0
  S  S9  1  0.259  0.259  0.259  1.0
  S  S10  1  0.741  0.741  0.741  1.0
  S  S11  1  0.259  0.758  0.758  1.0
  S  S12  1  0.758  0.758  0.259  1.0
[/CIF]
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The material described by Mg(CrS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with six equivalent Cr(2)S6 octahedra and edges with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra and edges with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cr(2), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Mg(CrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.186
_cell_length_b   7.186
_cell_length_c   7.186
_cell_angle_alpha   56.682
_cell_angle_beta   56.682
_cell_angle_gamma   56.682
_symmetry_Int_Tables_number   1
_cell_volume   242.295
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.500  1.000  0.500  1.0
  Cr  Cr2  1  1.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  1.000  0.000  0.000  1.0
  S  S5  1  0.758  0.259  0.758  1.0
  S  S6  1  0.242  0.242  0.741  1.0
  S  S7  1  0.242  0.741  0.242  1.0
  S  S8  1  0.741  0.242  0.242  1.0
  S  S9  1  0.259  0.259  0.259  1.0
  S  S10  1  0.741  0.741  0.741  1.0
  S  S11  1  0.259  0.758  0.758  1.0
  S  S12  1  0.758  0.758  0.259  1.0
[/CIF]
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