data_HfNiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   132.47
_cell_angle_beta   132.47
_cell_angle_gamma   69.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiBi2
_chemical_formula_sum   'Hf1 Ni1 Bi2'
_cell_volume   88.99
_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  0.22  0.26  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.22  0.0  0.26  1.0
  Bi  Bi1  1  0.0  0.0  0.52  1.0

data_HfNiBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.5
_cell_angle_alpha   113.76
_cell_angle_beta   113.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiBi2
_chemical_formula_sum   'Hf1 Ni1 Bi2'
_cell_volume   88.99
_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  0.96  0.22  0.96  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.48  0.0  0.48  1.0
  Bi  Bi3  1  0.74  0.0  0.96  1.0

Hf Ni Bi Bi