The crystal structure described by BaCu4S3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(3) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), one Cu(3), one Cu(4), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Cu(1), one Cu(2), and two equivalent Cu(4) atoms. In the third S site, S(3) is bonded to two equivalent Ba(1), one Cu(1), one Cu(2), and three equivalent Cu(3) atoms to form distorted edge-sharing SBa2Cu5 pentagonal bipyramids. is represented by the CIF file [CIF]
data_BaCu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.985
_cell_length_b   10.836
_cell_length_c   13.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   579.238
_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
  Ba  Ba0  1  0.250  0.724  0.520  1.0
  Ba  Ba1  1  0.750  0.776  0.020  1.0
  Ba  Ba2  1  0.250  0.224  0.980  1.0
  Ba  Ba3  1  0.750  0.276  0.480  1.0
  Cu  Cu4  1  0.750  0.321  0.748  1.0
  Cu  Cu5  1  0.750  0.583  0.776  1.0
  Cu  Cu6  1  0.250  0.179  0.248  1.0
  Cu  Cu7  1  0.750  0.821  0.752  1.0
  Cu  Cu8  1  0.250  0.035  0.602  1.0
  Cu  Cu9  1  0.750  0.083  0.724  1.0
  Cu  Cu10  1  0.250  0.450  0.655  1.0
  Cu  Cu11  1  0.750  0.050  0.155  1.0
  Cu  Cu12  1  0.750  0.550  0.345  1.0
  Cu  Cu13  1  0.750  0.965  0.398  1.0
  Cu  Cu14  1  0.250  0.679  0.252  1.0
  Cu  Cu15  1  0.250  0.917  0.276  1.0
  Cu  Cu16  1  0.750  0.465  0.102  1.0
  Cu  Cu17  1  0.250  0.950  0.845  1.0
  Cu  Cu18  1  0.250  0.417  0.224  1.0
  Cu  Cu19  1  0.250  0.535  0.898  1.0
  S  S20  1  0.250  0.234  0.677  1.0
  S  S21  1  0.750  0.266  0.177  1.0
  S  S22  1  0.250  0.966  0.110  1.0
  S  S23  1  0.250  0.466  0.390  1.0
  S  S24  1  0.250  0.734  0.823  1.0
  S  S25  1  0.750  0.534  0.610  1.0
  S  S26  1  0.750  0.429  0.899  1.0
  S  S27  1  0.750  0.034  0.890  1.0
  S  S28  1  0.750  0.929  0.601  1.0
  S  S29  1  0.250  0.071  0.399  1.0
  S  S30  1  0.250  0.571  0.101  1.0
  S  S31  1  0.750  0.766  0.323  1.0
[/CIF]
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The crystal structure described by BaCu4S3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one S(1) and three equivalent S(3) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted trigonal planar geometry to one S(1) and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), one Cu(3), one Cu(4), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Cu(1), one Cu(2), and two equivalent Cu(4) atoms. In the third S site, S(3) is bonded to two equivalent Ba(1), one Cu(1), one Cu(2), and three equivalent Cu(3) atoms to form distorted edge-sharing SBa2Cu5 pentagonal bipyramids. is represented by the CIF file [CIF]
data_BaCu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.985
_cell_length_b   10.836
_cell_length_c   13.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   579.238
_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
  Ba  Ba0  1  0.250  0.724  0.520  1.0
  Ba  Ba1  1  0.750  0.776  0.020  1.0
  Ba  Ba2  1  0.250  0.224  0.980  1.0
  Ba  Ba3  1  0.750  0.276  0.480  1.0
  Cu  Cu4  1  0.750  0.321  0.748  1.0
  Cu  Cu5  1  0.750  0.583  0.776  1.0
  Cu  Cu6  1  0.250  0.179  0.248  1.0
  Cu  Cu7  1  0.750  0.821  0.752  1.0
  Cu  Cu8  1  0.250  0.035  0.602  1.0
  Cu  Cu9  1  0.750  0.083  0.724  1.0
  Cu  Cu10  1  0.250  0.450  0.655  1.0
  Cu  Cu11  1  0.750  0.050  0.155  1.0
  Cu  Cu12  1  0.750  0.550  0.345  1.0
  Cu  Cu13  1  0.750  0.965  0.398  1.0
  Cu  Cu14  1  0.250  0.679  0.252  1.0
  Cu  Cu15  1  0.250  0.917  0.276  1.0
  Cu  Cu16  1  0.750  0.465  0.102  1.0
  Cu  Cu17  1  0.250  0.950  0.845  1.0
  Cu  Cu18  1  0.250  0.417  0.224  1.0
  Cu  Cu19  1  0.250  0.535  0.898  1.0
  S  S20  1  0.250  0.234  0.677  1.0
  S  S21  1  0.750  0.266  0.177  1.0
  S  S22  1  0.250  0.966  0.110  1.0
  S  S23  1  0.250  0.466  0.390  1.0
  S  S24  1  0.250  0.734  0.823  1.0
  S  S25  1  0.750  0.534  0.610  1.0
  S  S26  1  0.750  0.429  0.899  1.0
  S  S27  1  0.750  0.034  0.890  1.0
  S  S28  1  0.750  0.929  0.601  1.0
  S  S29  1  0.250  0.071  0.399  1.0
  S  S30  1  0.250  0.571  0.101  1.0
  S  S31  1  0.750  0.766  0.323  1.0
[/CIF]
.