data_[Tl1As1Pb1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [6.6187]
_cell_length_b [6.6187]
_cell_length_c [4.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [TlAsPbF6]
_chemical_formula_sum '[Tl1 As1 Pb1 F6]'
_cell_volume [165.9056]
_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
[
  Tl  Tl0  1  0.0000  0.0000  0.0782  1
  As  As1  1  0.6667  0.3333  0.4392  1
  Pb  Pb2  1  0.3333  0.6667  0.6062  1
  F  F3  3  0.0563  0.6481  0.2740  1
  F  F4  3  0.4226  0.1319  0.6849  1
]