data_[Y18Pb6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.5533]
_cell_length_b [11.5533]
_cell_length_c [13.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y3PbS6]
_chemical_formula_sum '[Y18 Pb6 S36]'
_cell_volume [1599.1584]
_cell_formula_units_Z [6]
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
[
  Y  Y0  18  0.0501  0.2688  0.7081  1.0
  Pb  Pb1  3  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  3  0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0189  0.2308  0.9002  1.0
  S  S4  18  0.0327  0.1898  0.3725  1.0
]