data_BiTeSO2
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   BiTeSO2
_chemical_formula_sum   'Bi1 Te1 S1 O2'
_cell_volume   111.5
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  Bi  Bi0  1  0.0  0.0  0.19  1.0
  Te  Te1  1  0.5  0.5  0.56  1.0
  S  S2  1  0.0  0.5  0.49  1.0
  O  O3  1  0.5  0.0  0.42  1.0
  O  O4  1  0.5  0.5  0.96  1.0

Bi Te S O O
data_BiTeSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiTeSO2
_chemical_formula_sum   'Bi1 Te1 S1 O2'
_cell_volume   111.5
_cell_formula_units_Z   1
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
  Bi  Bi0  1  0.19  0.0  0.0  1.0
  Te  Te1  1  0.56  0.5  0.5  1.0
  S  S2  1  0.49  0.0  0.5  1.0
  O  O3  1  0.42  0.5  0.0  1.0
  O  O4  1  0.96  0.5  0.5  1.0
