data_[In2Pb2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0988]
_cell_length_b [5.5075]
_cell_length_c [12.9387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InPbI3]
_chemical_formula_sum '[In2 Pb2 I6]'
_cell_volume [559.5318]
_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
[
  In  In0  2  0.0346  0.2500  0.8388  1.0
  Pb  Pb1  2  0.4608  0.2500  0.3333  1.0
  I  I2  2  0.2099  0.7500  0.7420  1.0
  I  I3  2  0.2196  0.2500  0.1065  1.0
  I  I4  2  0.3020  0.7500  0.4014  1.0
]