data_[Cs8Ca4Tl4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7576]
_cell_length_b [18.7900]
_cell_length_c [11.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2CaTlF5]
_chemical_formula_sum '[Cs8 Ca4 Tl4 F20]'
_cell_volume [817.4791]
_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  0.1259  0.7186  1.0
  Cs  Cs1  4  0.0000  0.1263  0.2938  1.0
  Ca  Ca2  4  0.0000  0.2273  0.0045  1.0
  Tl  Tl3  4  0.0000  0.4839  0.5040  1.0
  F  F4  4  0.0000  0.1062  0.9971  1.0
  F  F5  4  0.0000  0.2773  0.3811  1.0
  F  F6  4  0.0000  0.2799  0.6280  1.0
  F  F7  4  0.0000  0.3463  0.0039  1.0
  F  F8  4  0.0000  0.4956  0.2930  1.0
]