data_BaTa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   137.88
_cell_angle_beta   137.88
_cell_angle_gamma   61.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Os
_chemical_formula_sum   'Ba1 Ta2 Os1'
_cell_volume   83.33
_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
  Ta  Ta2  1  0.0  0.06  0.46  1.0
  Ta  Ta3  1  0.06  0.0  0.46  1.0
  Os  Os1  1  0.0  0.0  0.93  1.0

data_BaTa2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   120.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTa2Os
_chemical_formula_sum   'Ba2 Ta4 Os2'
_cell_volume   166.66
_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  0.0  1.0
  Ta  Ta1  4  0.06  0.47  0.59  1.0
  Os  Os2  2  0.07  0.0  0.07  1.0

Ba Ta Ta Os