data_ReAg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.46
_cell_angle_alpha   101.2
_cell_angle_beta   101.2
_cell_angle_gamma   34.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAg2Br
_chemical_formula_sum   'Re1 Ag2 Br1'
_cell_volume   73.2
_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  0.62  0.0  0.62  1.0
  Ag  Ag0  1  0.05  0.0  0.23  1.0
  Ag  Ag1  1  0.56  0.0  0.21  1.0
  Br  Br2  1  0.01  0.0  0.32  1.0

data_ReAg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.9
_cell_length_c   5.46
_cell_angle_alpha   101.2
_cell_angle_beta   90.0
_cell_angle_gamma   107.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAg2Br
_chemical_formula_sum   'Re1 Ag2 Br1'
_cell_volume   73.2
_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  0.0  0.38  0.38  1.0
  Ag  Ag1  1  0.0  0.44  0.79  1.0
  Ag  Ag2  1  0.0  0.95  0.77  1.0
  Br  Br3  1  0.0  0.99  0.68  1.0

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