data_BaTa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.21
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Os
_chemical_formula_sum   'Ba1 Ta2 Os1'
_cell_volume   98.37
_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  0.32  0.0  0.87  1.0
  Ta  Ta2  1  0.62  0.0  0.35  1.0
  Ta  Ta3  1  0.34  0.11  0.2  1.0
  Os  Os1  1  0.47  0.11  0.36  1.0

data_BaTa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.21
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Os
_chemical_formula_sum   'Ba1 Ta2 Os1'
_cell_volume   98.37
_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  0.32  0.0  0.87  1.0
  Ta  Ta1  1  0.34  0.11  0.2  1.0
  Ta  Ta2  1  0.62  0.0  0.35  1.0
  Os  Os3  1  0.47  0.11  0.36  1.0

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