data_[Li1Pb3I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.6704]
_cell_length_b [8.6091]
_cell_length_c [20.1593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiPb3I8]
_chemical_formula_sum '[Li1 Pb3 I8]'
_cell_volume [1331.2256]
_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
[
  Li  Li0  1  0.0560  0.5000  0.4684  1
  Pb  Pb1  2  0.5004  0.2579  0.5259  1
  Pb  Pb2  1  0.0611  0.0000  0.4620  1
  I  I3  2  0.0878  0.2609  0.5737  1
  I  I4  2  0.2286  0.2677  0.3813  1
  I  I5  1  0.5576  0.5000  0.6372  1
  I  I6  1  0.6097  0.0000  0.6270  1
  I  I7  1  0.6928  0.0000  0.4134  1
  I  I8  1  0.7106  0.5000  0.4301  1
]