data_HfFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.47
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   94.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Au
_chemical_formula_sum   'Hf1 Fe2 Au1'
_cell_volume   64.87
_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
  Fe  Fe1  1  0.66  0.23  0.93  1.0
  Fe  Fe2  1  0.85  0.23  0.12  1.0
  Au  Au0  1  0.25  0.0  0.53  1.0

data_HfFe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.47
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   94.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Au
_chemical_formula_sum   'Hf1 Fe2 Au1'
_cell_volume   64.87
_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
  Fe  Fe1  1  0.66  0.23  0.93  1.0
  Fe  Fe2  1  0.85  0.23  0.12  1.0
  Au  Au3  1  0.25  0.0  0.53  1.0

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