data_[Tl12P6Cl6F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1815]
_cell_length_b [5.1815]
_cell_length_c [51.0363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl2PClF6]
_chemical_formula_sum '[Tl12 P6 Cl6 F36]'
_cell_volume [1186.6291]
_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  0.1146  1.0
  Tl  Tl1  6  0.0000  0.0000  0.2818  1.0
  P  P2  3  -0.0000  -0.0000  0.5000  1.0
  P  P3  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  6  0.0000  0.0000  0.4160  1.0
  F  F5  18  0.0356  0.5178  0.1481  1.0
  F  F6  18  0.0361  0.5181  0.6853  1.0
]