data_HfSi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87
_cell_length_b   9.87
_cell_length_c   9.87
_cell_angle_alpha   18.66
_cell_angle_beta   18.66
_cell_angle_gamma   18.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Bi
_chemical_formula_sum   'Hf1 Si2 Bi1'
_cell_volume   86.02
_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  0.0  1.0
  Si  Si2  1  0.0  0.0  0.53  1.0
  Si  Si3  1  0.0  0.0  0.57  1.0
  Bi  Bi0  1  0.0  0.0  0.55  1.0

data_HfSi2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   3.2
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   100.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSi2Bi
_chemical_formula_sum   'Hf2 Si4 Bi2'
_cell_volume   172.04
_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  0.0  1.0
  Si  Si1  2  0.0  0.0  0.43  1.0
  Si  Si2  2  0.0  0.0  0.47  1.0
  Bi  Bi3  2  0.0  0.0  0.45  1.0

Hf Si Si Bi
Hf Si Si Bi 0 0 o + - 0 0 + - o 0 0 + o - 1 3 o o o 2 3 o o o 