data_Nb2ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   147.47
_cell_angle_beta   132.29
_cell_angle_gamma   58.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReBr
_chemical_formula_sum   'Nb2 Re1 Br1'
_cell_volume   69.61
_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  0.0  0.27  0.8  1.0
  Nb  Nb2  1  0.0  0.0  0.56  1.0
  Re  Re3  1  0.57  0.0  0.85  1.0
  Br  Br0  1  0.0  0.0  0.32  1.0

data_Nb2ReBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.54
_cell_length_c   5.61
_cell_angle_alpha   113.85
_cell_angle_beta   106.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReBr
_chemical_formula_sum   'Nb2 Re1 Br1'
_cell_volume   69.61
_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  0.2  0.47  0.47  1.0
  Nb  Nb1  1  0.44  0.44  0.44  1.0
  Re  Re2  1  0.72  0.15  0.72  1.0
  Br  Br3  1  0.68  0.68  0.68  1.0

Nb Nb Re Br