The crystal structure described by MgV4(CuS4)2 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to four equivalent S(2) atoms to form distorted MgS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra. V(1) is bonded in a 4-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent V(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent V(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_MgV4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.207
_cell_length_b   7.207
_cell_length_c   7.428
_cell_angle_alpha   58.979
_cell_angle_beta   58.979
_cell_angle_gamma   62.042
_symmetry_Int_Tables_number   1
_cell_volume   272.312
_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  0.625  0.625  0.625  1.0
  V  V1  1  0.484  0.484  0.078  1.0
  V  V2  1  0.079  0.455  0.483  1.0
  V  V3  1  0.484  0.484  0.454  1.0
  V  V4  1  0.455  0.079  0.483  1.0
  Cu  Cu5  1  0.125  0.125  0.125  1.0
  Cu  Cu6  1  0.875  0.875  0.875  1.0
  S  S7  1  0.249  0.742  0.255  1.0
  S  S8  1  0.740  0.740  0.769  1.0
  S  S9  1  0.255  0.255  0.248  1.0
  S  S10  1  0.740  0.740  0.250  1.0
  S  S11  1  0.251  0.770  0.740  1.0
  S  S12  1  0.255  0.255  0.741  1.0
  S  S13  1  0.742  0.249  0.255  1.0
  S  S14  1  0.770  0.251  0.740  1.0
[/CIF]
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The crystal structure described by MgV4(CuS4)2 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to four equivalent S(2) atoms to form distorted MgS4 tetrahedra that share corners with four equivalent Cu(2)S4 tetrahedra. V(1) is bonded in a 4-coordinate geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent V(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent V(1), and one Cu(2) atom. is represented by the CIF file [CIF]
data_MgV4(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.207
_cell_length_b   7.207
_cell_length_c   7.428
_cell_angle_alpha   58.979
_cell_angle_beta   58.979
_cell_angle_gamma   62.042
_symmetry_Int_Tables_number   1
_cell_volume   272.312
_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  0.625  0.625  0.625  1.0
  V  V1  1  0.484  0.484  0.078  1.0
  V  V2  1  0.079  0.455  0.483  1.0
  V  V3  1  0.484  0.484  0.454  1.0
  V  V4  1  0.455  0.079  0.483  1.0
  Cu  Cu5  1  0.125  0.125  0.125  1.0
  Cu  Cu6  1  0.875  0.875  0.875  1.0
  S  S7  1  0.249  0.742  0.255  1.0
  S  S8  1  0.740  0.740  0.769  1.0
  S  S9  1  0.255  0.255  0.248  1.0
  S  S10  1  0.740  0.740  0.250  1.0
  S  S11  1  0.251  0.770  0.740  1.0
  S  S12  1  0.255  0.255  0.741  1.0
  S  S13  1  0.742  0.249  0.255  1.0
  S  S14  1  0.770  0.251  0.740  1.0
[/CIF]
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