data_ReAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   136.21
_cell_angle_beta   136.21
_cell_angle_gamma   63.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAu2Br
_chemical_formula_sum   'Re1 Au2 Br1'
_cell_volume   76.36
_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  0.63  1.0
  Au  Au0  1  0.0  0.03  0.31  1.0
  Au  Au1  1  0.03  0.0  0.31  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_ReAu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   121.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReAu2Br
_chemical_formula_sum   'Re2 Au4 Br2'
_cell_volume   152.72
_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  0.37  0.0  0.37  1.0
  Au  Au1  4  0.2  0.48  0.72  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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