data_Nb2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   104.56
_cell_angle_beta   104.56
_cell_angle_gamma   119.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Re
_chemical_formula_sum   'Nb4 Re2'
_cell_volume   108.7
_cell_formula_units_Z   2
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  0.02  0.0  1.0
  Nb  Nb1  1  0.2  0.98  0.63  1.0
  Nb  Nb2  1  0.02  0.23  0.0  1.0
  Nb  Nb3  1  0.02  0.2  0.63  1.0
  Re  Re4  1  0.0  0.0  0.32  1.0
  Re  Re5  1  0.0  0.0  0.95  1.0

data_Nb2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   104.56
_cell_angle_beta   104.56
_cell_angle_gamma   119.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Re
_chemical_formula_sum   'Nb4 Re2'
_cell_volume   108.7
_cell_formula_units_Z   2
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  0.43  0.65  0.63  1.0
  Nb  Nb1  1  0.62  0.43  0.63  1.0
  Nb  Nb2  1  0.8  0.98  0.0  1.0
  Nb  Nb3  1  0.98  0.77  0.0  1.0
  Re  Re4  1  0.32  0.32  0.32  1.0
  Re  Re5  1  0.95  0.95  0.95  1.0

Nb Nb Nb Nb Re Re