The crystal structure described by MgNbCu3S4 crystallizes in the cubic P-43m space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Nb(1)S4 tetrahedra and corners with twelve equivalent Cu(1)S4 tetrahedra. Nb(1) is bonded to four equivalent S(1) atoms to form distorted NbS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra, corners with eight equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Nb(1)S4 tetrahedra. S(1) is bonded in a distorted pentagonal planar geometry to one Mg(1), one Nb(1), and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNbCu3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.591
_cell_length_b   5.591
_cell_length_c   5.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.805
_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
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  S  S5  1  0.753  0.753  0.247  1.0
  S  S6  1  0.753  0.247  0.753  1.0
  S  S7  1  0.247  0.753  0.753  1.0
  S  S8  1  0.247  0.247  0.247  1.0
[/CIF]
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The crystal structure described by MgNbCu3S4 crystallizes in the cubic P-43m space group. Mg(1) is bonded to four equivalent S(1) atoms to form MgS4 tetrahedra that share corners with four equivalent Nb(1)S4 tetrahedra and corners with twelve equivalent Cu(1)S4 tetrahedra. Nb(1) is bonded to four equivalent S(1) atoms to form distorted NbS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra, corners with eight equivalent Cu(1)S4 tetrahedra, and edges with two equivalent Nb(1)S4 tetrahedra. S(1) is bonded in a distorted pentagonal planar geometry to one Mg(1), one Nb(1), and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNbCu3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.591
_cell_length_b   5.591
_cell_length_c   5.591
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   174.805
_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
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  S  S5  1  0.753  0.753  0.247  1.0
  S  S6  1  0.753  0.247  0.753  1.0
  S  S7  1  0.247  0.753  0.753  1.0
  S  S8  1  0.247  0.247  0.247  1.0
[/CIF]
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