data_[H3Pb3S3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  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 [R3m]
_cell_length_a [4.7033]
_cell_length_b [4.7033]
_cell_length_c [20.2453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HPbSI]
_chemical_formula_sum '[H3 Pb3 S3 I3]'
_cell_volume [387.8488]
_cell_formula_units_Z [3]
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
[
  H  H0  3  0.0000  0.0000  0.1041  1.0
  Pb  Pb1  3  0.0000  0.0000  0.3126  1.0
  S  S2  3  0.0000  0.0000  0.0373  1.0
  I  I3  3  0.0000  0.0000  0.5485  1.0
]