data_Nb2ReAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   141.81
_cell_angle_beta   129.6
_cell_angle_gamma   64.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReAu
_chemical_formula_sum   'Nb2 Re1 Au1'
_cell_volume   68.8
_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  0.0  0.09  1.0
  Nb  Nb2  1  0.72  0.0  0.3  1.0
  Re  Re3  1  0.0  0.0  0.31  1.0
  Au  Au0  1  0.0  0.24  0.19  1.0

data_Nb2ReAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.49
_cell_length_c   5.27
_cell_angle_alpha   115.2
_cell_angle_beta   109.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReAu
_chemical_formula_sum   'Nb2 Re1 Au1'
_cell_volume   68.8
_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  0.09  0.09  1.0
  Nb  Nb1  1  0.0  0.3  0.58  1.0
  Re  Re2  1  0.0  0.31  0.31  1.0
  Au  Au3  1  0.76  0.94  0.94  1.0

Nb Nb Re Au
Nb Nb Re Au 0 3 o o o 0 2 o o o 1 2 + o o 