data_Re2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   6.79
_cell_angle_alpha   27.78
_cell_angle_beta   27.78
_cell_angle_gamma   27.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2BBr
_chemical_formula_sum   'Re2 B1 Br1'
_cell_volume   60.15
_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  Re2  1  0.0  0.0  0.08  1.0
  Re  Re3  1  0.0  0.0  0.51  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.79  1.0

data_Re2BBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   3.26
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   106.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2BBr
_chemical_formula_sum   'Re4 B2 Br2'
_cell_volume   120.3
_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  0.0  0.0  0.49  1.0
  Re  Re1  2  0.0  0.0  0.92  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.21  1.0

Re Re B Br