data_HfCr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   2.78
_cell_angle_alpha   101.15
_cell_angle_beta   101.15
_cell_angle_gamma   117.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Au
_chemical_formula_sum   'Hf1 Cr2 Au1'
_cell_volume   62.76
_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
  Cr  Cr1  1  0.84  0.76  0.29  1.0
  Cr  Cr2  1  0.84  0.24  0.29  1.0
  Au  Au0  1  0.72  0.0  0.0  1.0

data_HfCr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.1
_cell_length_c   5.24
_cell_angle_alpha   116.56
_cell_angle_beta   101.15
_cell_angle_gamma   98.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr2Au
_chemical_formula_sum   'Hf1 Cr2 Au1'
_cell_volume   62.76
_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
  Cr  Cr1  1  0.05  0.76  0.6  1.0
  Cr  Cr2  1  0.53  0.24  0.08  1.0
  Au  Au3  1  -0.0  0.0  0.72  1.0

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