The material structure described by BaCuS2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of corner, face, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF card [CIF]
data_BaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.741
_cell_length_b   4.741
_cell_length_c   4.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.427
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.000  0.500  0.000  1.0
  S  S3  1  0.500  0.000  0.000  1.0
[/CIF]
.
The material structure described by BaCuS2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of corner, face, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF card [CIF]
data_BaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.741
_cell_length_b   4.741
_cell_length_c   4.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.427
_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  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.000  0.500  0.000  1.0
  S  S3  1  0.500  0.000  0.000  1.0
[/CIF]
.