data_[Hf2Tl4Pb6Se12]
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/m]
_cell_length_a [7.7836]
_cell_length_b [13.5929]
_cell_length_c [7.3013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfTl2(PbSe2)3]
_chemical_formula_sum '[Hf2 Tl4 Pb6 Se12]'
_cell_volume [722.6111]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3262  0.0000  1.0
  Pb  Pb2  4  0.0000  0.1545  0.5000  1.0
  Pb  Pb3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2211  0.1402  0.2321  1.0
  Se  Se5  4  0.2131  0.0000  0.7640  1.0
]