data_HfNiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   148.28
_cell_angle_beta   148.28
_cell_angle_gamma   45.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiBi
_chemical_formula_sum   'Hf1 Ni1 Bi1'
_cell_volume   61.3
_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  0.37  1.0
  Ni  Ni2  1  0.0  0.0  0.69  1.0
  Bi  Bi0  1  0.0  0.0  0.12  1.0

data_HfNiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   112.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNiBi
_chemical_formula_sum   'Hf2 Ni2 Bi2'
_cell_volume   122.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.63  1.0
  Ni  Ni1  2  0.0  0.0  0.31  1.0
  Bi  Bi2  2  0.0  0.0  0.88  1.0

Hf Ni Bi
Hf Ni Bi 0 2 o o o 0 1 o o o 