data_HfBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   137.07
_cell_angle_beta   137.07
_cell_angle_gamma   62.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Se
_chemical_formula_sum   'Hf1 Bi2 Se1'
_cell_volume   102.34
_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  0.6  1.0
  Bi  Bi0  1  0.22  0.0  0.6  1.0
  Bi  Bi1  1  0.0  0.0  0.19  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HfBi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   6.07
_cell_angle_alpha   111.47
_cell_angle_beta   111.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Se
_chemical_formula_sum   'Hf1 Bi2 Se1'
_cell_volume   102.34
_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  0.22  0.62  1.0
  Bi  Bi1  1  0.4  0.0  0.62  1.0
  Bi  Bi2  1  0.81  0.0  0.81  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hf Bi Bi Se