data_Nb2AlRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.36
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlRe
_chemical_formula_sum   'Nb2 Al1 Re1'
_cell_volume   65.84
_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  0.18  0.18  1.0
  Nb  Nb2  1  0.73  0.18  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.73  0.0  0.18  1.0

data_Nb2AlRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.36
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlRe
_chemical_formula_sum   'Nb2 Al1 Re1'
_cell_volume   65.84
_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  0.18  0.18  1.0
  Nb  Nb1  1  0.73  0.18  0.0  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.73  0.0  0.18  1.0

Nb Nb Al Re
Nb Nb Al Re 0 3 - o o 0 1 - o o 0 2 o o o 1 2 + o o 1 3 o o o 2 3 - o o 