data_HfBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   136.21
_cell_angle_beta   136.21
_cell_angle_gamma   63.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi
_chemical_formula_sum   'Hf2 Bi2'
_cell_volume   99.09
_cell_formula_units_Z   2
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  0.22  0.52  1.0
  Hf  Hf3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.22  0.0  0.52  1.0
  Bi  Bi1  1  0.0  0.0  0.05  1.0

data_HfBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.94
_cell_angle_alpha   111.89
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi
_chemical_formula_sum   'Hf2 Bi2'
_cell_volume   99.09
_cell_formula_units_Z   2
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
  Hf  Hf1  1  0.31  0.52  0.31  1.0
  Bi  Bi2  1  0.05  0.05  0.05  1.0
  Bi  Bi3  1  0.52  0.31  0.31  1.0

Hf Hf Bi Bi
Hf Hf Bi Bi 0 2 o o o 1 3 o o o 