The material described by MgFeCuS2 crystallizes in the trigonal P3m1 space group. Mg(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing MgS6 octahedra. Fe(1) is bonded in a 4-coordinate geometry to three equivalent Cu(1), one S(1), and three equivalent S(2) atoms. Cu(1) is bonded in a 7-coordinate geometry to three equivalent Fe(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 to three equivalent Mg(1), one Fe(1), and three equivalent Cu(1) atoms to form distorted edge-sharing SMg3FeCu3 pentagonal bipyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.703
_cell_length_b   3.702
_cell_length_c   6.539
_cell_angle_alpha   90.063
_cell_angle_beta   89.939
_cell_angle_gamma   119.881
_symmetry_Int_Tables_number   1
_cell_volume   77.723
_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  1.000  0.000  0.492  1.0
  Fe  Fe1  1  0.334  0.666  0.887  1.0
  Cu  Cu2  1  0.666  0.334  0.112  1.0
  S  S3  1  0.333  0.667  0.258  1.0
  S  S4  1  0.667  0.333  0.720  1.0
[/CIF]
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The material described by MgFeCuS2 crystallizes in the trigonal P3m1 space group. Mg(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form edge-sharing MgS6 octahedra. Fe(1) is bonded in a 4-coordinate geometry to three equivalent Cu(1), one S(1), and three equivalent S(2) atoms. Cu(1) is bonded in a 7-coordinate geometry to three equivalent Fe(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 to three equivalent Mg(1), one Fe(1), and three equivalent Cu(1) atoms to form distorted edge-sharing SMg3FeCu3 pentagonal bipyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.703
_cell_length_b   3.702
_cell_length_c   6.539
_cell_angle_alpha   90.063
_cell_angle_beta   89.939
_cell_angle_gamma   119.881
_symmetry_Int_Tables_number   1
_cell_volume   77.723
_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  1.000  0.000  0.492  1.0
  Fe  Fe1  1  0.334  0.666  0.887  1.0
  Cu  Cu2  1  0.666  0.334  0.112  1.0
  S  S3  1  0.333  0.667  0.258  1.0
  S  S4  1  0.667  0.333  0.720  1.0
[/CIF]
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