data_[Tl5F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.6346]
_cell_length_b [6.6346]
_cell_length_c [18.9066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tl5F4]
_chemical_formula_sum '[Tl5 F4]'
_cell_volume [720.7253]
_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  3  0.0000  0.3824  0.5887  1
  Tl  Tl1  2  0.3333  0.6667  0.3832  1
  F  F2  3  0.0000  0.4293  0.4592  1
  F  F3  1  0.0000  0.0000  0.5898  1
]