data_[Si40Pb16N64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Pb  2.3300  1.8000  1.1225
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.8927]
_cell_length_b [13.8743]
_cell_length_c [10.9603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Si5(PbN4)2]
_chemical_formula_sum '[Si40 Pb16 N64]'
_cell_volume [1504.3375]
_cell_formula_units_Z [8]
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
[
  Si  Si0  8  0.0023  0.2079  0.9744  1
  Si  Si1  8  0.0235  0.6649  0.2455  1
  Si  Si2  8  0.1395  0.0342  0.8191  1
  Si  Si3  8  0.2316  0.2228  0.6615  1
  Si  Si4  8  0.2362  0.1624  0.3950  1
  Pb  Pb5  8  0.0707  0.5787  0.8878  1
  Pb  Pb6  8  0.1636  0.0183  0.1017  1
  N  N7  8  0.0335  0.0956  0.9165  1
  N  N8  8  0.0460  0.5427  0.2278  1
  N  N9  8  0.0928  0.7015  0.3873  1
  N  N10  8  0.1045  0.7314  0.1304  1
  N  N11  8  0.1486  0.2207  0.5152  1
  N  N12  8  0.1492  0.1966  0.2606  1
  N  N13  8  0.2415  0.1120  0.7334  1
  N  N14  8  0.2465  0.0382  0.4054  1
]