data_NbNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.5
_cell_angle_alpha   103.4
_cell_angle_beta   103.4
_cell_angle_gamma   34.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Au
_chemical_formula_sum   'Nb1 Ni2 Au1'
_cell_volume   57.37
_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  0.59  0.0  0.96  1.0
  Ni  Ni2  1  0.1  0.0  0.03  1.0
  Ni  Ni3  1  0.57  0.0  0.28  1.0
  Au  Au0  1  0.1  0.0  0.27  1.0

data_NbNi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.5
_cell_length_c   4.82
_cell_angle_alpha   103.4
_cell_angle_beta   107.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Au
_chemical_formula_sum   'Nb1 Ni2 Au1'
_cell_volume   57.37
_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  0.96  0.59  1.0
  Ni  Ni1  1  0.0  0.03  0.1  1.0
  Ni  Ni2  1  0.0  0.28  0.57  1.0
  Au  Au3  1  0.0  0.27  0.1  1.0

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