data_[Tl12Cl4F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.2828]
_cell_length_b [8.5812]
_cell_length_c [6.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl3ClF2]
_chemical_formula_sum '[Tl12 Cl4 F8]'
_cell_volume [669.0772]
_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  8  0.1752  0.3721  0.7500  1
  Tl  Tl1  4  0.0000  0.0001  0.2500  1
  Cl  Cl2  4  0.0000  0.3434  0.2500  1
  F  F3  8  0.1942  0.0000  0.0000  1
]