data_[Tl4Br4F16]
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 [C2/c]
_cell_length_a [12.0989]
_cell_length_b [4.6248]
_cell_length_c [9.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlBrF4]
_chemical_formula_sum '[Tl4 Br4 F16]'
_cell_volume [517.7842]
_cell_formula_units_Z [4]
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  0.0000  0.1578  0.2500  1
  Br  Br1  4  0.2500  0.2500  0.0000  1
  F  F2  8  0.1039  0.3436  0.8929  1
  F  F3  8  0.1779  0.0289  0.6095  1
]