The crystal structure described by CaSO4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and three equivalent O(4) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.987
_cell_length_b   6.431
_cell_length_c   8.189
_cell_angle_alpha   53.793
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.913
_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  0.654  0.190  0.216  1.0
  Ca  Ca1  1  0.154  0.810  0.284  1.0
  Ca  Ca2  1  0.346  0.810  0.784  1.0
  Ca  Ca3  1  0.846  0.190  0.716  1.0
  S  S4  1  0.661  0.691  0.197  1.0
  S  S5  1  0.161  0.309  0.303  1.0
  S  S6  1  0.339  0.309  0.803  1.0
  S  S7  1  0.839  0.691  0.697  1.0
  O  O8  1  0.708  0.426  0.374  1.0
  O  O9  1  0.208  0.574  0.126  1.0
  O  O10  1  0.292  0.574  0.626  1.0
  O  O11  1  0.792  0.426  0.874  1.0
  O  O12  1  0.599  0.666  0.035  1.0
  O  O13  1  0.099  0.334  0.465  1.0
  O  O14  1  0.401  0.334  0.965  1.0
  O  O15  1  0.901  0.666  0.535  1.0
  O  O16  1  0.990  0.809  0.748  1.0
  O  O17  1  0.490  0.191  0.752  1.0
  O  O18  1  0.010  0.191  0.252  1.0
  O  O19  1  0.510  0.809  0.248  1.0
  O  O20  1  0.670  0.869  0.621  1.0
  O  O21  1  0.170  0.131  0.879  1.0
  O  O22  1  0.330  0.131  0.379  1.0
  O  O23  1  0.830  0.869  0.121  1.0
[/CIF]
.
The crystal structure described by CaSO4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and three equivalent O(4) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.987
_cell_length_b   6.431
_cell_length_c   8.189
_cell_angle_alpha   53.793
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.913
_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  0.654  0.190  0.216  1.0
  Ca  Ca1  1  0.154  0.810  0.284  1.0
  Ca  Ca2  1  0.346  0.810  0.784  1.0
  Ca  Ca3  1  0.846  0.190  0.716  1.0
  S  S4  1  0.661  0.691  0.197  1.0
  S  S5  1  0.161  0.309  0.303  1.0
  S  S6  1  0.339  0.309  0.803  1.0
  S  S7  1  0.839  0.691  0.697  1.0
  O  O8  1  0.708  0.426  0.374  1.0
  O  O9  1  0.208  0.574  0.126  1.0
  O  O10  1  0.292  0.574  0.626  1.0
  O  O11  1  0.792  0.426  0.874  1.0
  O  O12  1  0.599  0.666  0.035  1.0
  O  O13  1  0.099  0.334  0.465  1.0
  O  O14  1  0.401  0.334  0.965  1.0
  O  O15  1  0.901  0.666  0.535  1.0
  O  O16  1  0.990  0.809  0.748  1.0
  O  O17  1  0.490  0.191  0.752  1.0
  O  O18  1  0.010  0.191  0.252  1.0
  O  O19  1  0.510  0.809  0.248  1.0
  O  O20  1  0.670  0.869  0.621  1.0
  O  O21  1  0.170  0.131  0.879  1.0
  O  O22  1  0.330  0.131  0.379  1.0
  O  O23  1  0.830  0.869  0.121  1.0
[/CIF]
.