data_[Cs3Tl1F6]
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 [P-1]
_cell_length_a [6.8964]
_cell_length_b [6.9373]
_cell_length_c [7.1447]
_cell_angle_alpha [89.9676]
_cell_angle_beta [61.2612]
_cell_angle_gamma [60.2361]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3TlF6]
_chemical_formula_sum '[Cs3 Tl1 F6]'
_cell_volume [247.1173]
_cell_formula_units_Z [1]
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  2  0.4919  0.2516  0.7695  1.0
  Cs  Cs1  1  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0212  0.7118  0.1432  1.0
  F  F4  2  0.0843  0.8060  0.6945  1.0
  F  F5  2  0.4351  0.8336  0.8432  1.0
]