data_ReAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.62
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAsBr2
_chemical_formula_sum   'Re1 As1 Br2'
_cell_volume   83.07
_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  0.57  0.0  0.87  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.31  0.87  1.0
  Br  Br2  1  0.57  0.31  0.0  1.0

data_ReAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.62
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAsBr2
_chemical_formula_sum   'Re1 As1 Br2'
_cell_volume   83.07
_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  Re0  1  0.57  0.0  0.87  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  -0.0  0.31  0.87  1.0
  Br  Br3  1  0.57  0.31  -0.0  1.0

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