data_[Zr8Pb2C3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pb  2.3300  1.8000  1.1225
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3362]
_cell_length_b [3.3362]
_cell_length_c [25.6439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr8Pb2(CN)3]
_chemical_formula_sum '[Zr8 Pb2 C3 N3]'
_cell_volume [247.1863]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  2  0.0000  0.0000  0.1537  1
  Zr  Zr1  2  0.0000  0.0000  0.3492  1
  Zr  Zr2  2  0.3333  0.6667  0.0512  1
  Zr  Zr3  2  0.3333  0.6667  0.4472  1
  Pb  Pb4  2  0.3333  0.6667  0.2514  1
  C  C5  2  0.3333  0.6667  0.8919  1
  C  C6  1  0.0000  0.0000  0.0000  1
  N  N7  2  0.3333  0.6667  0.6021  1
  N  N8  1  0.0000  0.0000  0.5000  1
]