data_Ba2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91
_cell_length_b   10.91
_cell_length_c   10.91
_cell_angle_alpha   17.15
_cell_angle_beta   17.15
_cell_angle_gamma   17.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReOs
_chemical_formula_sum   'Ba2 Re1 Os1'
_cell_volume   98.54
_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  0.92  1.0
  Ba  Ba1  1  0.0  0.0  0.32  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.12  1.0

data_Ba2ReOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.25
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   99.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ReOs
_chemical_formula_sum   'Ba4 Re2 Os2'
_cell_volume   197.07
_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  0.68  1.0
  Ba  Ba1  2  -0.0  0.0  0.08  1.0
  Re  Re2  2  0.0  0.0  0.0  1.0
  Os  Os3  2  -0.0  0.0  0.88  1.0

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