data_HfFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   132.0
_cell_angle_beta   132.0
_cell_angle_gamma   70.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Au
_chemical_formula_sum   'Hf1 Fe2 Au1'
_cell_volume   61.65
_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  0.0  0.97  0.98  1.0
  Fe  Fe2  1  0.97  0.0  0.98  1.0
  Au  Au0  1  0.0  0.0  0.96  1.0

data_HfFe2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   125.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfFe2Au
_chemical_formula_sum   'Hf2 Fe4 Au2'
_cell_volume   123.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.01  0.01  0.01  1.0
  Au  Au2  2  0.0  0.0  0.96  1.0

Hf Fe Fe Au