data_NbRe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.89
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2Br
_chemical_formula_sum   'Nb1 Re2 Br1'
_cell_volume   67.78
_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  0.42  0.0  0.4  1.0
  Re  Re2  1  0.35  0.44  0.25  1.0
  Re  Re3  1  0.49  0.44  0.56  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NbRe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.8
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2Br
_chemical_formula_sum   'Nb1 Re2 Br1'
_cell_volume   67.78
_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  0.58  0.6  0.0  1.0
  Re  Re1  1  0.51  0.44  0.56  1.0
  Re  Re2  1  0.65  0.75  0.56  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Nb Re Re Br