data_BaTaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   151.72
_cell_angle_beta   151.72
_cell_angle_gamma   40.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaOs
_chemical_formula_sum   'Ba1 Ta1 Os1'
_cell_volume   76.7
_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  0.03  1.0
  Ta  Ta2  1  0.0  0.0  0.41  1.0
  Os  Os1  1  0.0  0.0  0.81  1.0

data_BaTaOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   110.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTaOs
_chemical_formula_sum   'Ba2 Ta2 Os2'
_cell_volume   153.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.97  1.0
  Ta  Ta1  2  0.0  0.0  0.59  1.0
  Os  Os2  2  0.0  0.0  0.19  1.0

Ba Ta Os