The structure described by Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to two equivalent Ca(1) and four equivalent Cu(1) atoms to form SCa2Cu4 octahedra that share corners with four equivalent S(1)Ca2Cu4 octahedra, corners with eight equivalent O(1)Ca4 tetrahedra, and edges with four equivalent S(1)Ca2Cu4 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ca(1) atoms to form OCa4 tetrahedra that share corners with four equivalent S(1)Ca2Cu4 octahedra, corners with four equivalent O(1)Ca4 tetrahedra, and edges with four equivalent O(1)Ca4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. is represented by the CIF file [CIF]
data_Ca2CuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.467
_cell_length_b   8.467
_cell_length_c   8.467
_cell_angle_alpha   153.530
_cell_angle_beta   153.530
_cell_angle_gamma   37.783
_symmetry_Int_Tables_number   1
_cell_volume   120.406
_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  0.317  0.317  0.000  1.0
  Ca  Ca1  1  0.683  0.683  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.250  0.750  0.500  1.0
[/CIF]
.
The structure described by Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to two equivalent Ca(1) and four equivalent Cu(1) atoms to form SCa2Cu4 octahedra that share corners with four equivalent S(1)Ca2Cu4 octahedra, corners with eight equivalent O(1)Ca4 tetrahedra, and edges with four equivalent S(1)Ca2Cu4 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ca(1) atoms to form OCa4 tetrahedra that share corners with four equivalent S(1)Ca2Cu4 octahedra, corners with four equivalent O(1)Ca4 tetrahedra, and edges with four equivalent O(1)Ca4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. is represented by the CIF file [CIF]
data_Ca2CuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.467
_cell_length_b   8.467
_cell_length_c   8.467
_cell_angle_alpha   153.530
_cell_angle_beta   153.530
_cell_angle_gamma   37.783
_symmetry_Int_Tables_number   1
_cell_volume   120.406
_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  0.317  0.317  0.000  1.0
  Ca  Ca1  1  0.683  0.683  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.250  0.750  0.500  1.0
[/CIF]
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