data_Nb2ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.57
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   101.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReBr
_chemical_formula_sum   'Nb2 Re1 Br1'
_cell_volume   70.78
_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
  Nb  Nb1  1  0.82  0.29  0.19  1.0
  Nb  Nb2  1  0.76  0.0  0.4  1.0
  Re  Re3  1  0.69  0.29  0.41  1.0
  Br  Br0  1  0.52  0.0  0.03  1.0

data_Nb2ReBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.57
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   101.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReBr
_chemical_formula_sum   'Nb2 Re1 Br1'
_cell_volume   70.78
_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
  Nb  Nb0  1  0.76  0.0  0.4  1.0
  Nb  Nb1  1  0.82  0.29  0.19  1.0
  Re  Re2  1  0.69  0.29  0.41  1.0
  Br  Br3  1  0.52  0.0  0.03  1.0

Nb Nb Re Br
Nb Nb Re Br 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 