data_[Tl6Br2F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.9796]
_cell_length_b [21.3359]
_cell_length_c [5.2314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Tl3BrF2]
_chemical_formula_sum '[Tl6 Br2 F4]'
_cell_volume [890.6586]
_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  0.2500  0.3515  0.2708  1
  Tl  Tl1  2  0.0000  0.5000  0.0000  1
  Br  Br2  2  0.2500  0.5000  0.4915  1
  F  F3  4  0.0000  0.3715  0.0000  1
]