data_[Pb1I1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6591]
_cell_length_b [6.9416]
_cell_length_c [7.3684]
_cell_angle_alpha [63.8885]
_cell_angle_beta [89.0511]
_cell_angle_gamma [64.5855]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PbICl6]
_chemical_formula_sum '[Pb1 I1 Cl6]'
_cell_volume [269.9331]
_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
[
  Pb  Pb0  1  0.5000  0.0000  0.5000  1.0
  I  I1  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  2  0.0654  0.1472  0.2388  1.0
  Cl  Cl3  2  0.2297  0.1768  0.7702  1.0
  Cl  Cl4  2  0.3847  0.4667  0.2690  1.0
]