data_[Cs4Tl4F16]
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 [C2/c]
_cell_length_a [8.7235]
_cell_length_b [11.3630]
_cell_length_c [7.0709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTlF4]
_chemical_formula_sum '[Cs4 Tl4 F16]'
_cell_volume [607.3424]
_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  0.3614  0.2500  1.0
  Tl  Tl1  4  0.0000  0.0307  0.7500  1.0
  F  F2  8  0.0191  0.1239  0.4747  1.0
  F  F3  8  0.2238  0.4549  0.0701  1.0
]