data_NbAl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   143.83
_cell_angle_beta   128.53
_cell_angle_gamma   64.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Re
_chemical_formula_sum   'Nb1 Al2 Re1'
_cell_volume   62.97
_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  Nb2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.24  0.1  1.0
  Al  Al1  1  0.6  0.0  0.27  1.0
  Re  Re3  1  0.0  0.0  0.37  1.0

data_NbAl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.49
_cell_length_c   5.17
_cell_angle_alpha   115.74
_cell_angle_beta   108.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Re
_chemical_formula_sum   'Nb1 Al2 Re1'
_cell_volume   62.97
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.34  0.73  0.34  1.0
  Al  Al2  1  0.9  0.14  0.14  1.0
  Re  Re3  1  0.63  0.63  0.63  1.0

Nb Al Al Re