data_Ba2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   5.09
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReOs
_chemical_formula_sum   'Ba2 Re1 Os1'
_cell_volume   100.83
_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  0.69  0.55  0.47  1.0
  Ba  Ba1  1  0.69  0.55  0.39  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.93  1.0

data_Ba2ReOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.09
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReOs
_chemical_formula_sum   'Ba2 Re1 Os1'
_cell_volume   100.83
_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  0.69  0.55  0.39  1.0
  Ba  Ba1  1  0.69  0.55  0.47  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.93  1.0

Ba Ba Re Os
Ba Ba Re Os 0 1 o o o 2 3 o o - 