data_[Y18Pb3S24]
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 [11.4680]
_cell_length_b [11.4680]
_cell_length_c [12.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y6PbS8]
_chemical_formula_sum '[Y18 Pb3 S24]'
_cell_volume [1413.8127]
_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
[
  Y  Y0  18  0.0103  0.1922  0.6264  1
  Pb  Pb1  3  0.0000  0.0000  0.0000  1
  S  S2  18  0.0101  0.2679  0.4183  1
  S  S3  6  0.0000  0.0000  0.2437  1
]