data_NbIrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   140.29
_cell_angle_beta   140.29
_cell_angle_gamma   57.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIrAu
_chemical_formula_sum   'Nb1 Ir1 Au1'
_cell_volume   50.91
_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  0.99  1.0
  Ir  Ir1  1  0.0  0.0  0.8  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_NbIrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   118.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbIrAu
_chemical_formula_sum   'Nb2 Ir2 Au2'
_cell_volume   101.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.01  1.0
  Ir  Ir1  2  0.0  0.0  0.2  1.0
  Au  Au2  2  0.0  0.0  1.0  1.0

Nb Ir Au
Nb Ir Au 0 2 o o + 0 1 o o o 1 2 o o + 