The crystal structure described by CaCuS2 crystallizes in the tetragonal P4/mmm space group. Ca(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 Ca(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing SCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_CaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.622
_cell_length_b   4.622
_cell_length_c   3.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   81.422
_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
  Ca  Ca0  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 crystal structure described by CaCuS2 crystallizes in the tetragonal P4/mmm space group. Ca(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 Ca(1) and two equivalent Cu(1) atoms to form a mixture of face, corner, and edge-sharing SCa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF card [CIF]
data_CaCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.622
_cell_length_b   4.622
_cell_length_c   3.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   81.422
_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
  Ca  Ca0  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]
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