data_[La6Pb4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4262]
_cell_length_b [4.5764]
_cell_length_c [8.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3(PbI)2]
_chemical_formula_sum '[La6 Pb4 I4]'
_cell_volume [578.2377]
_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
[
  La  La0  4  0.2458  0.0000  0.7637  1
  La  La1  2  0.0000  0.0000  0.0000  1
  Pb  Pb2  4  0.1215  0.5000  0.8783  1
  I  I3  4  0.1298  0.0000  0.3765  1
]