data_[As2P4Pb12I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  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 [7.6299]
_cell_length_b [13.2055]
_cell_length_c [8.2606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AsP2(Pb2I)3]
_chemical_formula_sum '[As2 P4 Pb12 I6]'
_cell_volume [792.0183]
_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
[
  As  As0  2  0.0000  0.0000  0.0000  1.0
  P  P1  4  0.0000  0.3332  0.0000  1.0
  Pb  Pb2  8  0.2348  0.1702  0.1940  1.0
  Pb  Pb3  4  0.2243  0.5000  0.1939  1.0
  I  I4  4  0.0000  0.1649  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]