The crystal structure described by Ca2Cu(SCl)2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent Cl(1) atoms to form CaS4Cl2 octahedra that share corners with six equivalent Ca(1)S4Cl2 octahedra, edges with four equivalent Ca(1)S4Cl2 octahedra, and edges with four equivalent Cu(1)S2Cl4 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent S(2) and four equivalent Cl(1) atoms to form CuS2Cl4 octahedra that share corners with six equivalent Cu(1)S2Cl4 octahedra and edges with eight equivalent Ca(1)S4Cl2 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Ca(1) atoms. In the second S site, S(2) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form corner-sharing SCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a square co-planar geometry to two equivalent Ca(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ca2Cu(SCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.600
_cell_length_c   5.310
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.495
_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  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.500  0.500  0.500  1.0
  Cl  Cl5  1  0.500  0.000  0.000  1.0
  Cl  Cl6  1  0.000  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ca2Cu(SCl)2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent Cl(1) atoms to form CaS4Cl2 octahedra that share corners with six equivalent Ca(1)S4Cl2 octahedra, edges with four equivalent Ca(1)S4Cl2 octahedra, and edges with four equivalent Cu(1)S2Cl4 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent S(2) and four equivalent Cl(1) atoms to form CuS2Cl4 octahedra that share corners with six equivalent Cu(1)S2Cl4 octahedra and edges with eight equivalent Ca(1)S4Cl2 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded in a square co-planar geometry to four equivalent Ca(1) atoms. In the second S site, S(2) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form corner-sharing SCa4Cu2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a square co-planar geometry to two equivalent Ca(1) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Ca2Cu(SCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.600
_cell_length_b   5.600
_cell_length_c   5.310
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.495
_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  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  S  S3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.500  0.500  0.500  1.0
  Cl  Cl5  1  0.500  0.000  0.000  1.0
  Cl  Cl6  1  0.000  0.500  0.000  1.0
[/CIF]
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