The material structure described by CaSO4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(1) and one S(1) atom. is represented by the CIF card [CIF]
data_CaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   6.885
_cell_length_c   7.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.641
_cell_formula_units_Z   4
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  0.250  0.176  0.191  1.0
  Ca  Ca1  1  0.750  0.824  0.809  1.0
  Ca  Ca2  1  0.250  0.324  0.691  1.0
  Ca  Ca3  1  0.750  0.676  0.309  1.0
  S  S4  1  0.750  0.325  0.947  1.0
  S  S5  1  0.250  0.825  0.553  1.0
  S  S6  1  0.750  0.175  0.447  1.0
  S  S7  1  0.250  0.675  0.053  1.0
  O  O8  1  0.250  0.925  0.389  1.0
  O  O9  1  0.750  0.075  0.611  1.0
  O  O10  1  0.477  0.801  0.065  1.0
  O  O11  1  0.250  0.537  0.198  1.0
  O  O12  1  0.750  0.425  0.111  1.0
  O  O13  1  0.023  0.801  0.065  1.0
  O  O14  1  0.250  0.575  0.889  1.0
  O  O15  1  0.977  0.301  0.435  1.0
  O  O16  1  0.977  0.199  0.935  1.0
  O  O17  1  0.750  0.037  0.302  1.0
  O  O18  1  0.023  0.699  0.565  1.0
  O  O19  1  0.750  0.463  0.802  1.0
  O  O20  1  0.523  0.199  0.935  1.0
  O  O21  1  0.250  0.963  0.698  1.0
  O  O22  1  0.477  0.699  0.565  1.0
  O  O23  1  0.523  0.301  0.435  1.0
[/CIF]
.
The material structure described by CaSO4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ca(1) and one S(1) atom. is represented by the CIF card [CIF]
data_CaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   6.885
_cell_length_c   7.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.641
_cell_formula_units_Z   4
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  0.250  0.176  0.191  1.0
  Ca  Ca1  1  0.750  0.824  0.809  1.0
  Ca  Ca2  1  0.250  0.324  0.691  1.0
  Ca  Ca3  1  0.750  0.676  0.309  1.0
  S  S4  1  0.750  0.325  0.947  1.0
  S  S5  1  0.250  0.825  0.553  1.0
  S  S6  1  0.750  0.175  0.447  1.0
  S  S7  1  0.250  0.675  0.053  1.0
  O  O8  1  0.250  0.925  0.389  1.0
  O  O9  1  0.750  0.075  0.611  1.0
  O  O10  1  0.477  0.801  0.065  1.0
  O  O11  1  0.250  0.537  0.198  1.0
  O  O12  1  0.750  0.425  0.111  1.0
  O  O13  1  0.023  0.801  0.065  1.0
  O  O14  1  0.250  0.575  0.889  1.0
  O  O15  1  0.977  0.301  0.435  1.0
  O  O16  1  0.977  0.199  0.935  1.0
  O  O17  1  0.750  0.037  0.302  1.0
  O  O18  1  0.023  0.699  0.565  1.0
  O  O19  1  0.750  0.463  0.802  1.0
  O  O20  1  0.523  0.199  0.935  1.0
  O  O21  1  0.250  0.963  0.698  1.0
  O  O22  1  0.477  0.699  0.565  1.0
  O  O23  1  0.523  0.301  0.435  1.0
[/CIF]
.