The crystal structure described by BaSO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms. S(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one S(1) atom. is represented by the CIF file [CIF]
data_BaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.469
_cell_length_b   7.188
_cell_length_c   8.914
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   350.432
_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
  Ba  Ba0  1  0.250  0.843  0.685  1.0
  Ba  Ba1  1  0.750  0.157  0.315  1.0
  Ba  Ba2  1  0.750  0.343  0.815  1.0
  Ba  Ba3  1  0.250  0.657  0.185  1.0
  S  S4  1  0.250  0.309  0.562  1.0
  S  S5  1  0.750  0.691  0.438  1.0
  S  S6  1  0.750  0.809  0.938  1.0
  S  S7  1  0.250  0.191  0.062  1.0
  O  O8  1  0.530  0.811  0.420  1.0
  O  O9  1  0.030  0.189  0.580  1.0
  O  O10  1  0.470  0.311  0.080  1.0
  O  O11  1  0.970  0.689  0.920  1.0
  O  O12  1  0.470  0.189  0.580  1.0
  O  O13  1  0.970  0.811  0.420  1.0
  O  O14  1  0.530  0.689  0.920  1.0
  O  O15  1  0.030  0.311  0.080  1.0
  O  O16  1  0.250  0.391  0.412  1.0
  O  O17  1  0.750  0.609  0.588  1.0
  O  O18  1  0.750  0.891  0.088  1.0
  O  O19  1  0.250  0.109  0.912  1.0
  O  O20  1  0.250  0.049  0.182  1.0
  O  O21  1  0.750  0.951  0.818  1.0
  O  O22  1  0.750  0.549  0.318  1.0
  O  O23  1  0.250  0.451  0.682  1.0
[/CIF]
.
The crystal structure described by BaSO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms. S(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one S(1) atom. is represented by the CIF file [CIF]
data_BaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.469
_cell_length_b   7.188
_cell_length_c   8.914
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   350.432
_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
  Ba  Ba0  1  0.250  0.843  0.685  1.0
  Ba  Ba1  1  0.750  0.157  0.315  1.0
  Ba  Ba2  1  0.750  0.343  0.815  1.0
  Ba  Ba3  1  0.250  0.657  0.185  1.0
  S  S4  1  0.250  0.309  0.562  1.0
  S  S5  1  0.750  0.691  0.438  1.0
  S  S6  1  0.750  0.809  0.938  1.0
  S  S7  1  0.250  0.191  0.062  1.0
  O  O8  1  0.530  0.811  0.420  1.0
  O  O9  1  0.030  0.189  0.580  1.0
  O  O10  1  0.470  0.311  0.080  1.0
  O  O11  1  0.970  0.689  0.920  1.0
  O  O12  1  0.470  0.189  0.580  1.0
  O  O13  1  0.970  0.811  0.420  1.0
  O  O14  1  0.530  0.689  0.920  1.0
  O  O15  1  0.030  0.311  0.080  1.0
  O  O16  1  0.250  0.391  0.412  1.0
  O  O17  1  0.750  0.609  0.588  1.0
  O  O18  1  0.750  0.891  0.088  1.0
  O  O19  1  0.250  0.109  0.912  1.0
  O  O20  1  0.250  0.049  0.182  1.0
  O  O21  1  0.750  0.951  0.818  1.0
  O  O22  1  0.750  0.549  0.318  1.0
  O  O23  1  0.250  0.451  0.682  1.0
[/CIF]
.