data_[Pb10S4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9904]
_cell_length_b [4.5067]
_cell_length_c [15.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pb5(SI3)2]
_chemical_formula_sum '[Pb10 S4 I12]'
_cell_volume [1003.4971]
_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
[
  Pb  Pb0  4  0.1316  0.0000  0.4641  1.0
  Pb  Pb1  4  0.2128  0.0000  0.7556  1.0
  Pb  Pb2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.2197  0.5000  0.4045  1.0
  I  I4  4  0.0745  0.5000  0.6378  1.0
  I  I5  4  0.1269  0.5000  0.9277  1.0
  I  I6  4  0.1302  0.0000  0.1981  1.0
]