data_HfCu2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Bi
_chemical_formula_sum   'Hf1 Cu2 Bi1'
_cell_volume   75.22
_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  0.12  1.0
  Cu  Cu1  1  0.0  0.0  0.94  1.0
  Cu  Cu2  1  0.16  0.0  0.76  1.0
  Bi  Bi0  1  0.16  0.0  0.73  1.0

data_HfCu2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu2Bi
_chemical_formula_sum   'Hf1 Cu2 Bi1'
_cell_volume   75.22
_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  0.12  1.0
  Cu  Cu1  1  0.0  0.0  0.94  1.0
  Cu  Cu2  1  0.16  0.0  0.76  1.0
  Bi  Bi3  1  0.16  0.0  0.73  1.0

Hf Cu Cu Bi
Hf Cu Cu Bi 0 1 o o - 1 2 o o o 2 3 o o o 