data_[Li4Tl8Pb4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7049]
_cell_length_b [20.5201]
_cell_length_c [15.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiTl2PbI5]
_chemical_formula_sum '[Li4 Tl8 Pb4 I20]'
_cell_volume [1485.9009]
_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
[
  Li  Li0  4  0.0000  0.4431  0.4328  1.0
  Tl  Tl1  4  0.0000  0.0934  0.6658  1.0
  Tl  Tl2  4  0.0000  0.1264  0.3235  1.0
  Pb  Pb3  4  0.0000  0.2073  0.0314  1.0
  I  I4  4  0.0000  0.0461  0.0303  1.0
  I  I5  4  0.0000  0.2815  0.6788  1.0
  I  I6  4  0.0000  0.3085  0.3850  1.0
  I  I7  4  0.0000  0.3625  0.0012  1.0
  I  I8  4  0.0000  0.4957  0.7752  1.0
]