The material structure described by CaSO6 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. S(1) is bonded in a distorted water-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one S(1), and one O(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Ca(1) and one O(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ca(1) and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.178
_cell_length_b   8.178
_cell_length_c   6.329
_cell_angle_alpha   72.021
_cell_angle_beta   72.021
_cell_angle_gamma   113.641
_symmetry_Int_Tables_number   1
_cell_volume   320.171
_cell_formula_units_Z   2
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  0.739  0.261  0.500  1.0
  Ca  Ca1  1  0.261  0.739  0.500  1.0
  S  S2  1  0.749  0.251  0.000  1.0
  S  S3  1  0.251  0.749  0.000  1.0
  O  O4  1  0.005  0.421  0.589  1.0
  O  O5  1  0.421  0.005  0.589  1.0
  O  O6  1  0.995  0.579  0.411  1.0
  O  O7  1  0.579  0.995  0.411  1.0
  O  O8  1  0.784  0.411  0.078  1.0
  O  O9  1  0.411  0.784  0.078  1.0
  O  O10  1  0.216  0.589  0.922  1.0
  O  O11  1  0.589  0.216  0.922  1.0
  O  O12  1  0.955  0.045  0.500  1.0
  O  O13  1  0.045  0.955  0.500  1.0
  O  O14  1  0.545  0.455  0.500  1.0
  O  O15  1  0.455  0.545  0.500  1.0
[/CIF]
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The material structure described by CaSO6 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. S(1) is bonded in a distorted water-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one S(1), and one O(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Ca(1) and one O(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ca(1) and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.178
_cell_length_b   8.178
_cell_length_c   6.329
_cell_angle_alpha   72.021
_cell_angle_beta   72.021
_cell_angle_gamma   113.641
_symmetry_Int_Tables_number   1
_cell_volume   320.171
_cell_formula_units_Z   2
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  0.739  0.261  0.500  1.0
  Ca  Ca1  1  0.261  0.739  0.500  1.0
  S  S2  1  0.749  0.251  0.000  1.0
  S  S3  1  0.251  0.749  0.000  1.0
  O  O4  1  0.005  0.421  0.589  1.0
  O  O5  1  0.421  0.005  0.589  1.0
  O  O6  1  0.995  0.579  0.411  1.0
  O  O7  1  0.579  0.995  0.411  1.0
  O  O8  1  0.784  0.411  0.078  1.0
  O  O9  1  0.411  0.784  0.078  1.0
  O  O10  1  0.216  0.589  0.922  1.0
  O  O11  1  0.589  0.216  0.922  1.0
  O  O12  1  0.955  0.045  0.500  1.0
  O  O13  1  0.045  0.955  0.500  1.0
  O  O14  1  0.545  0.455  0.500  1.0
  O  O15  1  0.455  0.545  0.500  1.0
[/CIF]
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