data_BaTe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Os
_chemical_formula_sum   'Ba1 Te2 Os1'
_cell_volume   122.37
_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  0.0  0.0  0.0  1.0
  Te  Te2  1  0.24  0.63  0.08  1.0
  Te  Te3  1  0.24  0.37  0.08  1.0
  Os  Os1  1  0.24  0.0  0.0  1.0

data_BaTe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   108.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Os
_chemical_formula_sum   'Ba1 Te2 Os1'
_cell_volume   122.37
_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  0.0  0.0  0.0  1.0
  Te  Te1  1  0.08  0.24  0.37  1.0
  Te  Te2  1  0.08  0.24  0.63  1.0
  Os  Os3  1  0.0  0.24  0.0  1.0

Ba Te Te Os
Ba Te Te Os 0 3 o o o 1 2 o o o 