data_Nb2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.01
_cell_angle_alpha   101.49
_cell_angle_beta   101.49
_cell_angle_gamma   35.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiAu
_chemical_formula_sum   'Nb2 Ni1 Au1'
_cell_volume   65.25
_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  0.11  0.0  0.03  1.0
  Nb  Nb2  1  0.48  0.0  0.55  1.0
  Ni  Ni3  1  0.07  0.0  0.54  1.0
  Au  Au0  1  0.64  0.0  0.23  1.0

data_Nb2NiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.8
_cell_length_c   5.01
_cell_angle_alpha   101.49
_cell_angle_beta   90.0
_cell_angle_gamma   107.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2NiAu
_chemical_formula_sum   'Nb2 Ni1 Au1'
_cell_volume   65.25
_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  0.52  0.45  1.0
  Nb  Nb1  1  0.0  0.89  0.97  1.0
  Ni  Ni2  1  0.0  0.93  0.46  1.0
  Au  Au3  1  0.0  0.36  0.77  1.0

Nb Nb Ni Au