data_Nb2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   135.4
_cell_angle_beta   131.18
_cell_angle_gamma   68.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RuAu
_chemical_formula_sum   'Nb2 Ru1 Au1'
_cell_volume   67.42
_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  0.05  1.0
  Nb  Nb2  1  0.92  0.0  0.14  1.0
  Ru  Ru3  1  0.0  0.0  0.11  1.0
  Au  Au0  1  0.0  0.09  0.08  1.0

data_Nb2RuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   4.19
_cell_length_c   5.06
_cell_angle_alpha   114.41
_cell_angle_beta   112.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RuAu
_chemical_formula_sum   'Nb2 Ru1 Au1'
_cell_volume   67.42
_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  0.05  0.05  1.0
  Nb  Nb1  1  0.0  0.14  0.22  1.0
  Ru  Ru2  1  0.0  0.11  0.11  1.0
  Au  Au3  1  0.91  0.99  0.99  1.0

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