data_Hf3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   146.91
_cell_angle_beta   65.23
_cell_angle_gamma   125.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Bi
_chemical_formula_sum   'Hf3 Bi1'
_cell_volume   92.64
_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  0.0  0.0  0.62  1.0
  Hf  Hf2  1  0.7  0.45  0.88  1.0
  Hf  Hf3  1  0.7  0.55  0.88  1.0
  Bi  Bi0  1  0.0  0.01  0.7  1.0

data_Hf3Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.45
_cell_length_c   5.95
_cell_angle_alpha   117.23
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Bi
_chemical_formula_sum   'Hf3 Bi1'
_cell_volume   92.64
_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  0.62  0.62  0.62  1.0
  Hf  Hf1  1  0.88  0.33  0.03  1.0
  Hf  Hf2  1  0.88  0.43  0.12  1.0
  Bi  Bi3  1  0.7  0.68  0.68  1.0

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