data_[Tl2Br2F2]
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 [Pm]
_cell_length_a [6.0186]
_cell_length_b [3.9266]
_cell_length_c [7.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlBrF]
_chemical_formula_sum '[Tl2 Br2 F2]'
_cell_volume [165.1158]
_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  1  0.2693  0.5000  0.1300  1
  Tl  Tl1  1  0.9740  0.0000  0.6104  1
  Br  Br2  1  0.4385  0.5000  0.4940  1
  Br  Br3  1  0.5329  0.0000  0.9817  1
  F  F4  1  0.0407  0.5000  0.8642  1
  F  F5  1  0.0845  0.0000  0.2024  1
]