The compound described by BaCuS2 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded to four equivalent Cu(1) and eight equivalent S(1) atoms to form distorted BaCu4S8 cuboctahedra that share corners with eight equivalent Ba(1)Cu4S8 cuboctahedra, corners with eight equivalent Cu(1)Ba4S4 tetrahedra, edges with four equivalent Ba(1)Cu4S8 cuboctahedra, edges with four equivalent Cu(1)Ba4S4 tetrahedra, and faces with four equivalent Ba(1)Cu4S8 cuboctahedra. Cu(1) is bonded to four equivalent Ba(1) and four equivalent S(1) atoms to form distorted CuBa4S4 tetrahedra that share corners with eight equivalent Ba(1)Cu4S8 cuboctahedra, corners with eight equivalent Cu(1)Ba4S4 tetrahedra, edges with four equivalent Ba(1)Cu4S8 cuboctahedra, and edges with four equivalent Cu(1)Ba4S4 tetrahedra. S(1) is bonded in a distorted bent 120 degrees geometry to four equivalent Ba(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_BaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.031
_cell_length_b   4.031
_cell_length_c   6.246
_cell_angle_alpha   108.828
_cell_angle_beta   108.828
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.313
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.250  0.500  1.0
  S  S2  1  0.646  0.646  0.291  1.0
  S  S3  1  0.354  0.354  0.709  1.0
[/CIF]
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The compound described by BaCuS2 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded to four equivalent Cu(1) and eight equivalent S(1) atoms to form distorted BaCu4S8 cuboctahedra that share corners with eight equivalent Ba(1)Cu4S8 cuboctahedra, corners with eight equivalent Cu(1)Ba4S4 tetrahedra, edges with four equivalent Ba(1)Cu4S8 cuboctahedra, edges with four equivalent Cu(1)Ba4S4 tetrahedra, and faces with four equivalent Ba(1)Cu4S8 cuboctahedra. Cu(1) is bonded to four equivalent Ba(1) and four equivalent S(1) atoms to form distorted CuBa4S4 tetrahedra that share corners with eight equivalent Ba(1)Cu4S8 cuboctahedra, corners with eight equivalent Cu(1)Ba4S4 tetrahedra, edges with four equivalent Ba(1)Cu4S8 cuboctahedra, and edges with four equivalent Cu(1)Ba4S4 tetrahedra. S(1) is bonded in a distorted bent 120 degrees geometry to four equivalent Ba(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_BaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.031
_cell_length_b   4.031
_cell_length_c   6.246
_cell_angle_alpha   108.828
_cell_angle_beta   108.828
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.313
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.250  0.500  1.0
  S  S2  1  0.646  0.646  0.291  1.0
  S  S3  1  0.354  0.354  0.709  1.0
[/CIF]
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