data_[Ba2Sn2Pb2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [7.8102]
_cell_length_b [7.8102]
_cell_length_c [14.8491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [BaSnPbI6]
_chemical_formula_sum '[Ba2 Sn2 Pb2 I12]'
_cell_volume [905.7914]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0002  1.0
  Sn  Sn1  2  0.0000  0.0000  0.6680  1.0
  Pb  Pb2  2  0.0000  0.0000  0.3316  1.0
  I  I3  4  0.1862  0.8138  0.5024  1.0
  I  I4  4  0.2029  0.7971  0.8218  1.0
  I  I5  4  0.2074  0.7926  0.1759  1.0
]