data_[Cs4Tl4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3228]
_cell_length_b [8.2837]
_cell_length_c [7.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsTlF3]
_chemical_formula_sum '[Cs4 Tl4 F12]'
_cell_volume [464.6264]
_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
[
  Cs  Cs0  4  0.0000  0.0000  0.5000  1
  Tl  Tl1  4  0.0183  0.2500  0.9489  1
  F  F2  8  0.1097  0.5585  0.8676  1
  F  F3  4  0.2022  0.7500  0.2688  1
]