data_Nb2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   6.5
_cell_angle_alpha   107.61
_cell_angle_beta   107.61
_cell_angle_gamma   34.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Re
_chemical_formula_sum   'Nb4 Re2'
_cell_volume   101.55
_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  0.68  0.0  0.57  1.0
  Nb  Nb1  1  0.5  0.0  0.62  1.0
  Nb  Nb2  1  0.69  0.0  0.55  1.0
  Nb  Nb3  1  0.5  0.0  0.59  1.0
  Re  Re4  1  0.64  0.0  0.59  1.0
  Re  Re5  1  0.55  0.0  0.57  1.0

data_Nb2Re
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.22
_cell_length_b   5.37
_cell_length_c   6.5
_cell_angle_alpha   107.61
_cell_angle_beta   90.0
_cell_angle_gamma   107.44
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nb2Re
_chemical_formula_sum   'Nb4 Re2'
_cell_volume   101.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.09  0.99  1.0
  Nb  Nb1  2  0.0  0.1  0.97  1.0
  Re  Re2  2  0.0  0.04  0.01  1.0

Nb Nb Nb Nb Re Re
Nb Nb Nb Nb Re Re 0 2 o o o 0 4 o o o 1 3 o o o 3 5 o o o 