The compound described by BaCu4S3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Cu(2), and four equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_BaCu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.936
_cell_length_b   7.505
_cell_length_c   10.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.203
_symmetry_Int_Tables_number   1
_cell_volume   288.228
_cell_formula_units_Z   2
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  0.746  0.492  0.250  1.0
  Ba  Ba1  1  0.254  0.508  0.750  1.0
  Cu  Cu2  1  0.503  0.007  0.873  1.0
  Cu  Cu3  1  0.497  0.993  0.127  1.0
  Cu  Cu4  1  0.092  0.185  0.477  1.0
  Cu  Cu5  1  0.908  0.815  0.523  1.0
  Cu  Cu6  1  0.908  0.815  0.977  1.0
  Cu  Cu7  1  0.092  0.185  0.023  1.0
  Cu  Cu8  1  0.503  0.007  0.627  1.0
  Cu  Cu9  1  0.497  0.993  0.373  1.0
  S  S10  1  0.057  0.113  0.250  1.0
  S  S11  1  0.943  0.887  0.750  1.0
  S  S12  1  0.649  0.299  0.550  1.0
  S  S13  1  0.351  0.701  0.450  1.0
  S  S14  1  0.351  0.701  0.050  1.0
  S  S15  1  0.649  0.299  0.950  1.0
[/CIF]
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The compound described by BaCu4S3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Cu(2), and four equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_BaCu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.936
_cell_length_b   7.505
_cell_length_c   10.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.203
_symmetry_Int_Tables_number   1
_cell_volume   288.228
_cell_formula_units_Z   2
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  0.746  0.492  0.250  1.0
  Ba  Ba1  1  0.254  0.508  0.750  1.0
  Cu  Cu2  1  0.503  0.007  0.873  1.0
  Cu  Cu3  1  0.497  0.993  0.127  1.0
  Cu  Cu4  1  0.092  0.185  0.477  1.0
  Cu  Cu5  1  0.908  0.815  0.523  1.0
  Cu  Cu6  1  0.908  0.815  0.977  1.0
  Cu  Cu7  1  0.092  0.185  0.023  1.0
  Cu  Cu8  1  0.503  0.007  0.627  1.0
  Cu  Cu9  1  0.497  0.993  0.373  1.0
  S  S10  1  0.057  0.113  0.250  1.0
  S  S11  1  0.943  0.887  0.750  1.0
  S  S12  1  0.649  0.299  0.550  1.0
  S  S13  1  0.351  0.701  0.450  1.0
  S  S14  1  0.351  0.701  0.050  1.0
  S  S15  1  0.649  0.299  0.950  1.0
[/CIF]
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