data_HfBi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.91
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Au
_chemical_formula_sum   'Hf1 Bi2 Au1'
_cell_volume   98.48
_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  Hf3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.79  0.96  0.88  1.0
  Bi  Bi2  1  0.99  0.96  0.59  1.0
  Au  Au0  1  0.95  0.0  0.23  1.0

data_HfBi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.91
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Au
_chemical_formula_sum   'Hf1 Bi2 Au1'
_cell_volume   98.48
_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  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.79  0.96  0.88  1.0
  Bi  Bi2  1  0.99  0.96  0.59  1.0
  Au  Au3  1  0.95  0.0  0.23  1.0

Hf Bi Bi Au
Hf Bi Bi Au 0 1 - - - 0 3 - o o 1 2 o o o 2 3 o + o 