The crystal structure described by BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), three 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 single-bond geometry to two equivalent Ba(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two 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. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   7.076
_cell_length_c   8.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.084
_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  0.781  0.917  0.365  1.0
  Ba  Ba1  1  0.219  0.417  0.135  1.0
  Ba  Ba2  1  0.719  0.083  0.865  1.0
  Ba  Ba3  1  0.281  0.583  0.635  1.0
  S  S4  1  0.744  0.414  0.377  1.0
  S  S5  1  0.256  0.914  0.123  1.0
  S  S6  1  0.756  0.586  0.877  1.0
  S  S7  1  0.244  0.086  0.623  1.0
  O  O8  1  0.701  0.288  0.521  1.0
  O  O9  1  0.299  0.788  0.979  1.0
  O  O10  1  0.799  0.712  0.021  1.0
  O  O11  1  0.201  0.212  0.479  1.0
  O  O12  1  0.790  0.298  0.225  1.0
  O  O13  1  0.210  0.798  0.275  1.0
  O  O14  1  0.710  0.702  0.725  1.0
  O  O15  1  0.290  0.202  0.775  1.0
  O  O16  1  0.431  0.958  0.594  1.0
  O  O17  1  0.569  0.458  0.906  1.0
  O  O18  1  0.069  0.042  0.094  1.0
  O  O19  1  0.931  0.542  0.406  1.0
  O  O20  1  0.553  0.539  0.348  1.0
  O  O21  1  0.447  0.039  0.152  1.0
  O  O22  1  0.947  0.461  0.848  1.0
  O  O23  1  0.053  0.961  0.652  1.0
[/CIF]
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The crystal structure described by BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), three 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 single-bond geometry to two equivalent Ba(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to two 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. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   7.076
_cell_length_c   8.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.084
_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  0.781  0.917  0.365  1.0
  Ba  Ba1  1  0.219  0.417  0.135  1.0
  Ba  Ba2  1  0.719  0.083  0.865  1.0
  Ba  Ba3  1  0.281  0.583  0.635  1.0
  S  S4  1  0.744  0.414  0.377  1.0
  S  S5  1  0.256  0.914  0.123  1.0
  S  S6  1  0.756  0.586  0.877  1.0
  S  S7  1  0.244  0.086  0.623  1.0
  O  O8  1  0.701  0.288  0.521  1.0
  O  O9  1  0.299  0.788  0.979  1.0
  O  O10  1  0.799  0.712  0.021  1.0
  O  O11  1  0.201  0.212  0.479  1.0
  O  O12  1  0.790  0.298  0.225  1.0
  O  O13  1  0.210  0.798  0.275  1.0
  O  O14  1  0.710  0.702  0.725  1.0
  O  O15  1  0.290  0.202  0.775  1.0
  O  O16  1  0.431  0.958  0.594  1.0
  O  O17  1  0.569  0.458  0.906  1.0
  O  O18  1  0.069  0.042  0.094  1.0
  O  O19  1  0.931  0.542  0.406  1.0
  O  O20  1  0.553  0.539  0.348  1.0
  O  O21  1  0.447  0.039  0.152  1.0
  O  O22  1  0.947  0.461  0.848  1.0
  O  O23  1  0.053  0.961  0.652  1.0
[/CIF]
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