data_[Tl6Pb6Se6F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2173]
_cell_length_b [4.2173]
_cell_length_c [48.0419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TlPbSeF]
_chemical_formula_sum '[Tl6 Pb6 Se6 F6]'
_cell_volume [739.9884]
_cell_formula_units_Z [6]
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
[
  Tl  Tl0  6  0.0000  0.0000  0.3683  1
  Pb  Pb1  6  0.0000  0.0000  0.2003  1
  Se  Se2  6  0.0000  0.0000  0.1020  1
  F  F3  6  0.0000  0.0000  0.3157  1
]