data_HfNiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   131.64
_cell_angle_beta   131.64
_cell_angle_gamma   70.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiAu2
_chemical_formula_sum   'Hf1 Ni1 Au2'
_cell_volume   66.82
_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
  Hf  Hf2  1  0.0  0.03  0.02  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.03  0.0  0.02  1.0
  Au  Au1  1  0.0  0.0  0.04  1.0

data_HfNiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   4.96
_cell_angle_alpha   114.18
_cell_angle_beta   114.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiAu2
_chemical_formula_sum   'Hf1 Ni1 Au2'
_cell_volume   66.82
_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
  Hf  Hf0  1  0.01  0.03  0.01  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.96  0.0  0.96  1.0
  Au  Au3  1  0.98  0.0  0.01  1.0

Hf Ni Au Au
Hf Ni Au Au 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 