data_ReOs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   128.01
_cell_angle_beta   128.01
_cell_angle_gamma   76.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReOs2Br
_chemical_formula_sum   'Re1 Os2 Br1'
_cell_volume   62.52
_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
  Re  Re3  1  0.0  0.0  0.69  1.0
  Os  Os1  1  0.06  0.0  0.84  1.0
  Os  Os2  1  0.0  0.06  0.84  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ReOs2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   128.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReOs2Br
_chemical_formula_sum   'Re2 Os4 Br2'
_cell_volume   125.04
_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
  Re  Re0  2  0.31  0.0  0.31  1.0
  Os  Os1  4  0.19  0.03  0.22  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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