The crystal structure described by CuFe2S3 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. In the second Fe site, Fe(2) is bonded in a distorted octahedral geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(4), one S(5), and one S(8) atom. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(5), one S(6), and one S(8) atom. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(4), one S(6), and one S(8) atom. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one S(12), one S(4), one S(5), one S(7), and one S(9) atom. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one S(12), one S(5), one S(6), one S(7), and one S(9) atom. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one S(12), one S(4), one S(6), one S(7), and one S(9) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(5), one Fe(6), and one Fe(8) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(4), one Fe(6), and one Fe(7) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Fe(4), one Fe(5), one Fe(7), and one Fe(8) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. is represented by the CIF card [CIF]
data_Fe2CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.893
_cell_length_b   5.951
_cell_length_c   10.834
_cell_angle_alpha   89.352
_cell_angle_beta   89.506
_cell_angle_gamma   60.553
_symmetry_Int_Tables_number   1
_cell_volume   330.859
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.358  0.684  0.380  1.0
  Fe  Fe1  1  0.676  0.958  0.381  1.0
  Fe  Fe2  1  0.072  0.333  0.612  1.0
  Fe  Fe3  1  0.591  0.076  0.613  1.0
  Fe  Fe4  1  0.333  0.590  0.611  1.0
  Fe  Fe5  1  0.076  0.331  0.886  1.0
  Fe  Fe6  1  0.591  0.078  0.884  1.0
  Fe  Fe7  1  0.334  0.590  0.884  1.0
  Cu  Cu8  1  0.946  0.370  0.126  1.0
  Cu  Cu9  1  0.379  0.682  0.118  1.0
  Cu  Cu10  1  0.693  0.937  0.116  1.0
  Cu  Cu11  1  0.943  0.380  0.378  1.0
  S  S12  1  0.004  0.682  0.259  1.0
  S  S13  1  0.661  0.325  0.263  1.0
  S  S14  1  0.342  0.993  0.256  1.0
  S  S15  1  0.035  0.629  0.749  1.0
  S  S16  1  0.329  0.038  0.750  1.0
  S  S17  1  0.635  0.333  0.747  1.0
  S  S18  1  1.000  0.997  0.957  1.0
  S  S19  1  0.003  0.991  0.538  1.0
  S  S20  1  0.334  0.332  0.021  1.0
  S  S21  1  0.335  0.331  0.475  1.0
  S  S22  1  0.663  0.676  0.543  1.0
  S  S23  1  0.668  0.665  0.952  1.0
[/CIF]
.
The crystal structure described by CuFe2S3 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. In the second Fe site, Fe(2) is bonded in a distorted octahedral geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(4), one S(5), and one S(8) atom. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(5), one S(6), and one S(8) atom. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one S(10), one S(11), one S(4), one S(6), and one S(8) atom. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one S(12), one S(4), one S(5), one S(7), and one S(9) atom. In the seventh Fe site, Fe(7) is bonded in a 5-coordinate geometry to one S(12), one S(5), one S(6), one S(7), and one S(9) atom. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one S(12), one S(4), one S(6), one S(7), and one S(9) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one S(1), one S(12), one S(2), one S(3), one S(7), and one S(9) atom. In the fourth Cu site, Cu(4) is bonded in a 6-coordinate geometry to one S(1), one S(10), one S(11), one S(2), one S(3), and one S(8) atom. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Cu(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(5), one Fe(6), and one Fe(8) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(4), one Fe(6), and one Fe(7) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Fe(4), one Fe(5), one Fe(7), and one Fe(8) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Cu(4) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Fe(6), one Fe(7), one Fe(8), one Cu(1), one Cu(2), and one Cu(3) atom. is represented by the CIF card [CIF]
data_Fe2CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.893
_cell_length_b   5.951
_cell_length_c   10.834
_cell_angle_alpha   89.352
_cell_angle_beta   89.506
_cell_angle_gamma   60.553
_symmetry_Int_Tables_number   1
_cell_volume   330.859
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.358  0.684  0.380  1.0
  Fe  Fe1  1  0.676  0.958  0.381  1.0
  Fe  Fe2  1  0.072  0.333  0.612  1.0
  Fe  Fe3  1  0.591  0.076  0.613  1.0
  Fe  Fe4  1  0.333  0.590  0.611  1.0
  Fe  Fe5  1  0.076  0.331  0.886  1.0
  Fe  Fe6  1  0.591  0.078  0.884  1.0
  Fe  Fe7  1  0.334  0.590  0.884  1.0
  Cu  Cu8  1  0.946  0.370  0.126  1.0
  Cu  Cu9  1  0.379  0.682  0.118  1.0
  Cu  Cu10  1  0.693  0.937  0.116  1.0
  Cu  Cu11  1  0.943  0.380  0.378  1.0
  S  S12  1  0.004  0.682  0.259  1.0
  S  S13  1  0.661  0.325  0.263  1.0
  S  S14  1  0.342  0.993  0.256  1.0
  S  S15  1  0.035  0.629  0.749  1.0
  S  S16  1  0.329  0.038  0.750  1.0
  S  S17  1  0.635  0.333  0.747  1.0
  S  S18  1  1.000  0.997  0.957  1.0
  S  S19  1  0.003  0.991  0.538  1.0
  S  S20  1  0.334  0.332  0.021  1.0
  S  S21  1  0.335  0.331  0.475  1.0
  S  S22  1  0.663  0.676  0.543  1.0
  S  S23  1  0.668  0.665  0.952  1.0
[/CIF]
.