data_[Cs2Tl4F8]
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 [P1]
_cell_length_a [7.4484]
_cell_length_b [7.7730]
_cell_length_c [7.9485]
_cell_angle_alpha [116.4638]
_cell_angle_beta [99.2935]
_cell_angle_gamma [110.8084]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsTl2F4]
_chemical_formula_sum '[Cs2 Tl4 F8]'
_cell_volume [355.8712]
_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
[
  Cs  Cs0  1  0.2604  0.5414  0.7979  1.0
  Cs  Cs1  1  0.9615  0.9561  0.9627  1.0
  Tl  Tl2  1  0.1291  0.7135  0.3648  1.0
  Tl  Tl3  1  0.5904  0.2321  0.8611  1.0
  Tl  Tl4  1  0.6036  0.3056  0.3909  1.0
  Tl  Tl5  1  0.6877  0.8254  0.4058  1.0
  F  F6  1  0.3395  0.1597  0.6061  1.0
  F  F7  1  0.3859  0.2537  0.0338  1.0
  F  F8  1  0.4748  0.8973  0.2172  1.0
  F  F9  1  0.4913  0.8683  0.6786  1.0
  F  F10  1  0.7273  0.5919  0.0070  1.0
  F  F11  1  0.8004  0.2674  0.1206  1.0
  F  F12  1  0.8126  0.2347  0.7021  1.0
  F  F13  1  0.9856  0.6531  0.6014  1.0
]