data_[Hf4Tl8Pb4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  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 [16.1373]
_cell_length_b [8.5949]
_cell_length_c [7.1119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfTl2PbSe4]
_chemical_formula_sum '[Hf4 Tl8 Pb4 Se16]'
_cell_volume [932.4633]
_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  4  0.0000  0.1238  0.7500  1.0
  Tl  Tl1  8  0.2482  0.3738  0.7294  1.0
  Pb  Pb2  4  0.0000  0.3767  0.2500  1.0
  Se  Se3  8  0.0973  0.1016  0.5039  1.0
  Se  Se4  8  0.1074  0.3406  0.9645  1.0
]