data_HfTa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.16
_cell_angle_alpha   105.05
_cell_angle_beta   105.05
_cell_angle_gamma   34.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Au
_chemical_formula_sum   'Hf1 Ta2 Au1'
_cell_volume   76.33
_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  Hf1  1  0.42  0.0  0.58  1.0
  Ta  Ta2  1  0.06  0.0  0.13  1.0
  Ta  Ta3  1  0.23  0.0  0.18  1.0
  Au  Au0  1  0.23  0.0  0.55  1.0

data_HfTa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.16
_cell_length_c   5.24
_cell_angle_alpha   105.05
_cell_angle_beta   107.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Au
_chemical_formula_sum   'Hf1 Ta2 Au1'
_cell_volume   76.33
_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  0.58  0.42  1.0
  Ta  Ta1  1  0.0  0.13  0.06  1.0
  Ta  Ta2  1  0.0  0.18  0.23  1.0
  Au  Au3  1  0.0  0.55  0.23  1.0

Hf Ta Ta Au
Hf Ta Ta Au 0 3 o o o 1 2 o o o 