data_BaBi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.44
_cell_angle_alpha   92.35
_cell_angle_beta   92.35
_cell_angle_gamma   96.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBi2Os
_chemical_formula_sum   'Ba1 Bi2 Os1'
_cell_volume   110.17
_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  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.53  0.14  0.22  1.0
  Bi  Bi2  1  0.53  0.86  0.22  1.0
  Os  Os3  1  0.34  0.0  0.0  1.0

data_BaBi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   96.28
_cell_angle_beta   92.35
_cell_angle_gamma   92.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBi2Os
_chemical_formula_sum   'Ba1 Bi2 Os1'
_cell_volume   110.17
_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  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.22  0.53  0.14  1.0
  Bi  Bi2  1  0.22  0.53  0.86  1.0
  Os  Os3  1  0.0  0.34  0.0  1.0

Ba Bi Bi Os
Ba Bi Bi Os 0 3 o o o 1 3 o o o 1 2 o - o 2 3 o + o 