data_[Hf2Tl6Pb4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2032]
_cell_length_b [12.3932]
_cell_length_c [7.5288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfTl3(PbS3)2]
_chemical_formula_sum '[Hf2 Tl6 Pb4 S12]'
_cell_volume [637.2653]
_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
  Tl  Tl1  4  0.0000  0.1696  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Pb  Pb3  4  0.0000  0.3341  0.0000  1
  S  S4  8  0.2156  0.1471  0.2039  1
  S  S5  4  0.2212  0.0000  0.7862  1
]