The structure described by Mg(CrS2)4 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one S(4) and three equivalent S(3) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, 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 three equivalent S(2) and three equivalent S(3) atoms to form CrS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(2) and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Cr(2), and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing SMgCr3 tetrahedra. In the fourth S site, S(4) is bonded to one Mg(1) and three equivalent Cr(1) atoms to form a mixture of corner and edge-sharing SMgCr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.093
_cell_length_b   6.969
_cell_length_c   6.970
_cell_angle_alpha   60.010
_cell_angle_beta   60.508
_cell_angle_gamma   60.564
_symmetry_Int_Tables_number   1
_cell_volume   245.590
_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  0.110  0.129  0.131  1.0
  Cr  Cr1  1  0.503  0.512  0.514  1.0
  Cr  Cr2  1  0.992  0.502  0.504  1.0
  Cr  Cr3  1  0.502  0.512  0.974  1.0
  Cr  Cr4  1  0.503  0.971  0.514  1.0
  S  S5  1  0.258  0.746  0.749  1.0
  S  S6  1  0.747  0.740  0.742  1.0
  S  S7  1  0.747  0.272  0.742  1.0
  S  S8  1  0.747  0.740  0.273  1.0
  S  S9  1  0.268  0.259  0.262  1.0
  S  S10  1  0.698  0.267  0.269  1.0
  S  S11  1  0.268  0.260  0.712  1.0
  S  S12  1  0.268  0.711  0.262  1.0
[/CIF]
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The structure described by Mg(CrS2)4 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one S(4) and three equivalent S(3) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, 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 three equivalent S(2) and three equivalent S(3) atoms to form CrS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(2) and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Cr(2), and two equivalent Cr(1) atoms to form a mixture of corner and edge-sharing SMgCr3 tetrahedra. In the fourth S site, S(4) is bonded to one Mg(1) and three equivalent Cr(1) atoms to form a mixture of corner and edge-sharing SMgCr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.093
_cell_length_b   6.969
_cell_length_c   6.970
_cell_angle_alpha   60.010
_cell_angle_beta   60.508
_cell_angle_gamma   60.564
_symmetry_Int_Tables_number   1
_cell_volume   245.590
_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  0.110  0.129  0.131  1.0
  Cr  Cr1  1  0.503  0.512  0.514  1.0
  Cr  Cr2  1  0.992  0.502  0.504  1.0
  Cr  Cr3  1  0.502  0.512  0.974  1.0
  Cr  Cr4  1  0.503  0.971  0.514  1.0
  S  S5  1  0.258  0.746  0.749  1.0
  S  S6  1  0.747  0.740  0.742  1.0
  S  S7  1  0.747  0.272  0.742  1.0
  S  S8  1  0.747  0.740  0.273  1.0
  S  S9  1  0.268  0.259  0.262  1.0
  S  S10  1  0.698  0.267  0.269  1.0
  S  S11  1  0.268  0.260  0.712  1.0
  S  S12  1  0.268  0.711  0.262  1.0
[/CIF]
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