data_[Cs4Tl8F12]
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 [Cmc2_1]
_cell_length_a [12.2228]
_cell_length_b [8.3546]
_cell_length_c [6.8449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CsTl2F3]
_chemical_formula_sum '[Cs4 Tl8 F12]'
_cell_volume [698.9723]
_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  0.3630  0.4806  1
  Tl  Tl1  8  0.1578  0.1106  0.9992  1
  F  F2  8  0.2049  0.2944  0.2666  1
  F  F3  4  0.0000  0.2947  0.8999  1
]