The crystal structure described by CaSO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two 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. is represented by the CIF card [CIF]
data_CaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.671
_cell_length_b   4.671
_cell_length_c   7.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.805
_symmetry_Int_Tables_number   1
_cell_volume   151.788
_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  0.351  0.351  0.750  1.0
  Ca  Ca1  1  0.649  0.649  0.250  1.0
  S  S2  1  0.848  0.848  0.750  1.0
  S  S3  1  0.152  0.152  0.250  1.0
  O  O4  1  0.159  0.818  0.750  1.0
  O  O5  1  0.841  0.182  0.250  1.0
  O  O6  1  0.818  0.159  0.750  1.0
  O  O7  1  0.182  0.841  0.250  1.0
  O  O8  1  0.295  0.295  0.082  1.0
  O  O9  1  0.705  0.705  0.582  1.0
  O  O10  1  0.295  0.295  0.418  1.0
  O  O11  1  0.705  0.705  0.918  1.0
[/CIF]
.
The crystal structure described by CaSO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. S(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two 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. is represented by the CIF card [CIF]
data_CaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.671
_cell_length_b   4.671
_cell_length_c   7.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   96.805
_symmetry_Int_Tables_number   1
_cell_volume   151.788
_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  0.351  0.351  0.750  1.0
  Ca  Ca1  1  0.649  0.649  0.250  1.0
  S  S2  1  0.848  0.848  0.750  1.0
  S  S3  1  0.152  0.152  0.250  1.0
  O  O4  1  0.159  0.818  0.750  1.0
  O  O5  1  0.841  0.182  0.250  1.0
  O  O6  1  0.818  0.159  0.750  1.0
  O  O7  1  0.182  0.841  0.250  1.0
  O  O8  1  0.295  0.295  0.082  1.0
  O  O9  1  0.705  0.705  0.582  1.0
  O  O10  1  0.295  0.295  0.418  1.0
  O  O11  1  0.705  0.705  0.918  1.0
[/CIF]
.