The crystal structure described by MgCu3AsS4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 10-coordinate geometry to three equivalent Cu(1), one As(1), and six equivalent S(1) atoms. Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. As(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), three equivalent Cu(1), and one As(1) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to three equivalent Cu(1) and one As(1) atom. is represented by the CIF card [CIF]
data_MgCu3AsS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.549
_cell_length_b   5.549
_cell_length_c   5.549
_cell_angle_alpha   87.869
_cell_angle_beta   87.869
_cell_angle_gamma   92.131
_symmetry_Int_Tables_number   1
_cell_volume   170.537
_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  0.270  0.270  0.730  1.0
  Cu  Cu1  1  0.989  0.518  0.482  1.0
  Cu  Cu2  1  0.518  0.518  0.011  1.0
  Cu  Cu3  1  0.518  0.989  0.482  1.0
  As  As4  1  0.976  0.976  0.024  1.0
  S  S5  1  0.259  0.731  0.741  1.0
  S  S6  1  0.731  0.731  0.269  1.0
  S  S7  1  0.731  0.259  0.741  1.0
  S  S8  1  0.259  0.259  0.269  1.0
[/CIF]
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The crystal structure described by MgCu3AsS4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 10-coordinate geometry to three equivalent Cu(1), one As(1), and six equivalent S(1) atoms. Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. As(1) is bonded in a 5-coordinate geometry to one Mg(1), one S(2), and three equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), three equivalent Cu(1), and one As(1) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to three equivalent Cu(1) and one As(1) atom. is represented by the CIF card [CIF]
data_MgCu3AsS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.549
_cell_length_b   5.549
_cell_length_c   5.549
_cell_angle_alpha   87.869
_cell_angle_beta   87.869
_cell_angle_gamma   92.131
_symmetry_Int_Tables_number   1
_cell_volume   170.537
_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  0.270  0.270  0.730  1.0
  Cu  Cu1  1  0.989  0.518  0.482  1.0
  Cu  Cu2  1  0.518  0.518  0.011  1.0
  Cu  Cu3  1  0.518  0.989  0.482  1.0
  As  As4  1  0.976  0.976  0.024  1.0
  S  S5  1  0.259  0.731  0.741  1.0
  S  S6  1  0.731  0.731  0.269  1.0
  S  S7  1  0.731  0.259  0.741  1.0
  S  S8  1  0.259  0.259  0.269  1.0
[/CIF]
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