data_Hf2AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   34.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlCu
_chemical_formula_sum   'Hf2 Al1 Cu1'
_cell_volume   73.2
_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  Hf2  1  0.0  0.0  0.43  1.0
  Hf  Hf3  1  0.07  0.0  0.62  1.0
  Al  Al0  1  0.0  0.0  0.33  1.0
  Cu  Cu1  1  0.07  0.0  0.78  1.0

data_Hf2AlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.14
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   107.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2AlCu
_chemical_formula_sum   'Hf2 Al1 Cu1'
_cell_volume   73.2
_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  0.38  0.07  0.38  1.0
  Hf  Hf1  1  0.57  0.0  0.57  1.0
  Al  Al2  1  0.67  0.0  0.67  1.0
  Cu  Cu3  1  0.22  0.07  0.22  1.0

Hf Hf Al Cu
Hf Hf Al Cu 0 2 o o o 1 3 o o o 