data_[Hf1Tl2Pb1S4]
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 [P2/m]
_cell_length_a [7.1801]
_cell_length_b [3.9414]
_cell_length_c [7.7452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfTl2PbS4]
_chemical_formula_sum '[Hf1 Tl2 Pb1 S4]'
_cell_volume [210.4865]
_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  0.5000  0.0000  0.5000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.5000  0.5000  0.0000  1.0
  Pb  Pb3  1  0.0000  0.5000  0.5000  1.0
  S  S4  2  0.2741  0.0000  0.7024  1.0
  S  S5  2  0.2993  0.5000  0.3092  1.0
]