Ti Au S O O
data_TiAuSO2
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   TiAuSO2
_chemical_formula_sum   'Ti1 Au1 S1 O2'
_cell_volume   79.11
_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
  Ti  Ti0  1  0.5  0.5  0.57  1.0
  Au  Au1  1  0.0  0.0  0.03  1.0
  S  S2  1  0.0  0.5  0.33  1.0
  O  O3  1  0.5  0.0  0.56  1.0
  O  O4  1  0.5  0.5  0.97  1.0

data_TiAuSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAuSO2
_chemical_formula_sum   'Ti1 Au1 S1 O2'
_cell_volume   79.11
_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
  Ti  Ti1  1  0.57  0.5  0.5  1.0
  Au  Au0  1  0.03  0.0  0.0  1.0
  S  S2  1  0.33  0.0  0.5  1.0
  O  O3  1  0.56  0.5  0.0  1.0
  O  O4  1  0.97  0.5  0.5  1.0
