data_ReBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   8.66
_cell_angle_alpha   21.01
_cell_angle_beta   21.01
_cell_angle_gamma   21.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBBr2
_chemical_formula_sum   'Re1 B1 Br2'
_cell_volume   73.12
_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  0.7  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.15  1.0
  Br  Br2  1  0.0  0.0  0.24  1.0

data_ReBBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   3.16
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   102.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReBBr2
_chemical_formula_sum   'Re2 B2 Br4'
_cell_volume   146.24
_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  0.3  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.76  1.0
  Br  Br3  2  0.0  0.0  0.85  1.0

Re B Br Br
Re B Br Br 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o + 1 2 o o o 2 3 o o o 