data_Ba2TiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.72
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   92.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiOs
_chemical_formula_sum   'Ba2 Ti1 Os1'
_cell_volume   122.75
_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
  Ba  Ba0  1  0.84  0.86  0.84  1.0
  Ba  Ba1  1  0.91  0.0  0.1  1.0
  Ti  Ti3  1  0.35  0.0  0.27  1.0
  Os  Os2  1  0.17  0.86  0.6  1.0

data_Ba2TiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.72
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   92.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiOs
_chemical_formula_sum   'Ba2 Ti1 Os1'
_cell_volume   122.75
_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
  Ba  Ba0  1  0.84  0.86  0.84  1.0
  Ba  Ba1  1  0.91  0.0  0.1  1.0
  Ti  Ti2  1  0.35  0.0  0.27  1.0
  Os  Os3  1  0.17  0.86  0.6  1.0

Ba Ba Ti Os
Ba Ba Ti Os 0 3 + o o 0 3 o o o 0 1 o + + 1 2 o o o 1 2 + o o 