The structure described by MgCr4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(4) atoms. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent Cr(1), and one Cu(2) atom to form a mixture of distorted corner and face-sharing SMgCr2Cu tetrahedra. In the third S site, S(3) is bonded to one Mg(1), two equivalent Cr(2), and one Cu(2) atom to form a mixture of distorted corner and face-sharing SMgCr2Cu tetrahedra. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgCr4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.823
_cell_length_b   6.779
_cell_length_c   7.815
_cell_angle_alpha   64.303
_cell_angle_beta   51.387
_cell_angle_gamma   64.294
_symmetry_Int_Tables_number   1
_cell_volume   283.912
_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  0.375  0.374  0.376  1.0
  Cr  Cr1  1  0.563  0.447  0.563  1.0
  Cr  Cr2  1  0.448  0.563  0.927  1.0
  Cr  Cr3  1  0.563  0.927  0.563  1.0
  Cr  Cr4  1  0.927  0.562  0.448  1.0
  Cu  Cu5  1  0.875  0.875  0.875  1.0
  Cu  Cu6  1  0.125  0.124  0.126  1.0
  S  S7  1  0.748  0.736  0.748  1.0
  S  S8  1  0.308  0.222  0.749  1.0
  S  S9  1  0.222  0.748  0.223  1.0
  S  S10  1  0.749  0.222  0.307  1.0
  S  S11  1  0.748  0.269  0.748  1.0
  S  S12  1  0.269  0.748  0.735  1.0
  S  S13  1  0.222  0.307  0.222  1.0
  S  S14  1  0.736  0.747  0.269  1.0
[/CIF]
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The structure described by MgCr4(CuS4)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent S(2) and two equivalent S(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent S(4) atoms. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to two equivalent S(2) and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent Cr(1), and one Cu(2) atom to form a mixture of distorted corner and face-sharing SMgCr2Cu tetrahedra. In the third S site, S(3) is bonded to one Mg(1), two equivalent Cr(2), and one Cu(2) atom to form a mixture of distorted corner and face-sharing SMgCr2Cu tetrahedra. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgCr4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.823
_cell_length_b   6.779
_cell_length_c   7.815
_cell_angle_alpha   64.303
_cell_angle_beta   51.387
_cell_angle_gamma   64.294
_symmetry_Int_Tables_number   1
_cell_volume   283.912
_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  0.375  0.374  0.376  1.0
  Cr  Cr1  1  0.563  0.447  0.563  1.0
  Cr  Cr2  1  0.448  0.563  0.927  1.0
  Cr  Cr3  1  0.563  0.927  0.563  1.0
  Cr  Cr4  1  0.927  0.562  0.448  1.0
  Cu  Cu5  1  0.875  0.875  0.875  1.0
  Cu  Cu6  1  0.125  0.124  0.126  1.0
  S  S7  1  0.748  0.736  0.748  1.0
  S  S8  1  0.308  0.222  0.749  1.0
  S  S9  1  0.222  0.748  0.223  1.0
  S  S10  1  0.749  0.222  0.307  1.0
  S  S11  1  0.748  0.269  0.748  1.0
  S  S12  1  0.269  0.748  0.735  1.0
  S  S13  1  0.222  0.307  0.222  1.0
  S  S14  1  0.736  0.747  0.269  1.0
[/CIF]
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