data_[Hf16Pb4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7364]
_cell_length_b [6.1013]
_cell_length_c [6.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf4PbSe]
_chemical_formula_sum '[Hf16 Pb4 Se4]'
_cell_volume [551.2195]
_cell_formula_units_Z [4]
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  8  0.0875  0.4176  0.9591  1
  Hf  Hf1  8  0.1847  0.1215  0.6048  1
  Pb  Pb2  4  0.0000  0.0890  0.2500  1
  Se  Se3  4  0.2500  0.2500  0.0000  1
]