data_[Pb14S14]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4399]
_cell_length_b [22.1353]
_cell_length_c [22.1353]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb14 S14]'
_cell_volume [2732.6414]
_cell_formula_units_Z [14]
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  1  0.0064  0.3874  0.0713  1
  Pb  Pb1  1  0.0225  0.6198  0.1009  1
  Pb  Pb2  1  0.0335  0.2913  0.8038  1
  Pb  Pb3  1  0.2309  0.5025  0.8368  1
  Pb  Pb4  1  0.2784  0.4233  0.9312  1
  Pb  Pb5  1  0.4253  0.5057  0.1255  1
  Pb  Pb6  1  0.4288  0.2881  0.9889  1
  Pb  Pb7  1  0.4320  0.7034  0.0375  1
  Pb  Pb8  1  0.5387  0.2873  0.8102  1
  Pb  Pb9  1  0.5519  0.7053  0.2551  1
  Pb  Pb10  1  0.6732  0.5262  0.9388  1
  Pb  Pb11  1  0.7886  0.3940  0.9492  1
  Pb  Pb12  1  0.9379  0.7095  0.9347  1
  Pb  Pb13  1  0.9425  0.2217  0.9296  1
  S  S14  1  0.0330  0.7560  0.1342  1
  S  S15  1  0.0700  0.6058  0.9587  1
  S  S16  1  0.1289  0.6913  0.2497  1
  S  S17  1  0.2841  0.6138  0.2606  1
  S  S18  1  0.2951  0.1475  0.9273  1
  S  S19  1  0.2993  0.1810  0.8530  1
  S  S20  1  0.4012  0.7425  0.9379  1
  S  S21  1  0.5314  0.6421  0.8902  1
  S  S22  1  0.5931  0.6207  0.1170  1
  S  S23  1  0.6722  0.3666  0.1327  1
  S  S24  1  0.6804  0.4739  0.1999  1
  S  S25  1  0.7763  0.3523  0.7492  1
  S  S26  1  0.7914  0.4609  0.8009  1
  S  S27  1  0.8372  0.7803  0.0750  1
]