data_[Ca2Tl4Pb2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4919]
_cell_length_b [6.5983]
_cell_length_c [11.3255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTl2PbF6]
_chemical_formula_sum '[Ca2 Tl4 Pb2 F12]'
_cell_volume [397.2090]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.2576  0.5315  0.7505  1.0
  Pb  Pb2  2  0.5000  0.0000  0.0000  1.0
  F  F3  4  0.1550  0.5254  0.2392  1.0
  F  F4  4  0.2368  0.2157  0.0443  1.0
  F  F5  4  0.3282  0.6948  0.0425  1.0
]