data_Re2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   10.23
_cell_angle_alpha   19.46
_cell_angle_beta   19.46
_cell_angle_gamma   19.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2BiBr
_chemical_formula_sum   'Re2 Bi1 Br1'
_cell_volume   103.9
_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  0.46  1.0
  Re  Re3  1  0.0  0.0  0.88  1.0
  Bi  Bi0  1  0.0  0.0  0.38  1.0
  Br  Br1  1  0.0  0.0  0.43  1.0

data_Re2BiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   3.46
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   101.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2BiBr
_chemical_formula_sum   'Re4 Bi2 Br2'
_cell_volume   207.79
_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  0.12  1.0
  Re  Re1  2  0.0  0.0  0.54  1.0
  Bi  Bi2  2  0.0  0.0  0.62  1.0
  Br  Br3  2  0.0  0.0  0.57  1.0

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