The material described by MgFeCuS2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent S(1) atoms. Fe(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing FeS6 octahedra. Cu(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and three equivalent Fe(1) atoms to form edge-sharing SMg3Fe3 octahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_MgFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.396
_cell_length_b   3.396
_cell_length_c   8.024
_cell_angle_alpha   77.693
_cell_angle_beta   77.694
_cell_angle_gamma   59.997
_symmetry_Int_Tables_number   1
_cell_volume   77.675
_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  0.458  0.453  0.633  1.0
  Fe  Fe1  1  0.988  0.986  0.039  1.0
  Cu  Cu2  1  0.877  0.870  0.380  1.0
  S  S3  1  0.713  0.712  0.864  1.0
  S  S4  1  0.275  0.272  0.178  1.0
[/CIF]
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The material described by MgFeCuS2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent S(1) atoms. Fe(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing FeS6 octahedra. Cu(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and three equivalent Fe(1) atoms to form edge-sharing SMg3Fe3 octahedra. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_MgFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.396
_cell_length_b   3.396
_cell_length_c   8.024
_cell_angle_alpha   77.693
_cell_angle_beta   77.694
_cell_angle_gamma   59.997
_symmetry_Int_Tables_number   1
_cell_volume   77.675
_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  0.458  0.453  0.633  1.0
  Fe  Fe1  1  0.988  0.986  0.039  1.0
  Cu  Cu2  1  0.877  0.870  0.380  1.0
  S  S3  1  0.713  0.712  0.864  1.0
  S  S4  1  0.275  0.272  0.178  1.0
[/CIF]
.