data_[Tl6Se6F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [18.9123]
_cell_length_b [4.2033]
_cell_length_c [15.0785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Tl3Se3F]
_chemical_formula_sum '[Tl6 Se6 F2]'
_cell_volume [1198.6475]
_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
[
  Tl  Tl0  4  0.0972  0.1719  0.5186  1
  Tl  Tl1  2  0.0000  0.0000  0.8044  1
  Se  Se2  4  0.1034  0.0958  0.3143  1
  Se  Se3  2  0.0000  0.0000  0.1543  1
  F  F4  2  0.0000  0.0000  0.9633  1
]