The compound described by MgWCu2S4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one W(1), one S(1), one S(2), one S(3), and one S(4) atom. W(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Cu(1), two equivalent Cu(2), one S(1), one S(2), one S(3), and one S(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent W(1), one S(1), one S(2), one S(3), and one S(4) atom to form a mixture of distorted corner and edge-sharing CuW2S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent W(1), one S(1), one S(2), one S(3), and one S(4) atom to form a mixture of distorted corner and edge-sharing CuW2S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one Cu(1), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu2WS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.397
_cell_length_b   5.403
_cell_length_c   7.226
_cell_angle_alpha   121.110
_cell_angle_beta   102.095
_cell_angle_gamma   91.556
_symmetry_Int_Tables_number   1
_cell_volume   174.096
_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  0.835  0.576  0.412  1.0
  Cu  Cu1  1  0.499  0.984  0.977  1.0
  Cu  Cu2  1  0.992  0.480  0.979  1.0
  W  W3  1  0.015  0.014  0.028  1.0
  S  S4  1  0.811  0.888  0.217  1.0
  S  S5  1  0.331  0.405  0.216  1.0
  S  S6  1  0.141  0.608  0.749  1.0
  S  S7  1  0.721  0.021  0.741  1.0
[/CIF]
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The compound described by MgWCu2S4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one W(1), one S(1), one S(2), one S(3), and one S(4) atom. W(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Cu(1), two equivalent Cu(2), one S(1), one S(2), one S(3), and one S(4) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent W(1), one S(1), one S(2), one S(3), and one S(4) atom to form a mixture of distorted corner and edge-sharing CuW2S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent W(1), one S(1), one S(2), one S(3), and one S(4) atom to form a mixture of distorted corner and edge-sharing CuW2S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one Cu(1), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu2WS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.397
_cell_length_b   5.403
_cell_length_c   7.226
_cell_angle_alpha   121.110
_cell_angle_beta   102.095
_cell_angle_gamma   91.556
_symmetry_Int_Tables_number   1
_cell_volume   174.096
_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  0.835  0.576  0.412  1.0
  Cu  Cu1  1  0.499  0.984  0.977  1.0
  Cu  Cu2  1  0.992  0.480  0.979  1.0
  W  W3  1  0.015  0.014  0.028  1.0
  S  S4  1  0.811  0.888  0.217  1.0
  S  S5  1  0.331  0.405  0.216  1.0
  S  S6  1  0.141  0.608  0.749  1.0
  S  S7  1  0.721  0.021  0.741  1.0
[/CIF]
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