data_[Pd6C48N36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.2302]
_cell_length_b [21.0444]
_cell_length_c [4.6829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Pd(C4N3)2]
_chemical_formula_sum '[Pd6 C48 N36]'
_cell_volume [1697.8427]
_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
[
  Pd  Pd0  4  0.4957  0.1686  0.0953  1
  Pd  Pd1  2  0.0091  0.0000  0.8729  1
  C  C2  4  0.1014  0.2193  0.2503  1
  C  C3  4  0.1026  0.4437  0.2465  1
  C  C4  4  0.1108  0.1106  0.1293  1
  C  C5  4  0.1472  0.1651  0.2377  1
  C  C6  4  0.2263  0.1658  0.3229  1
  C  C7  4  0.2700  0.3379  0.7878  1
  C  C8  4  0.3521  0.3363  0.8036  1
  C  C9  4  0.3919  0.2803  0.8717  1
  C  C10  4  0.3952  0.0559  0.8586  1
  C  C11  4  0.3974  0.3901  0.7648  1
  C  C12  2  0.1450  0.5000  0.2440  1
  C  C13  2  0.2270  0.5000  0.2257  1
  C  C14  2  0.2804  0.0000  0.6652  1
  C  C15  2  0.3557  0.0000  0.7896  1
  N  N16  4  0.0581  0.2621  0.2717  1
  N  N17  4  0.0639  0.3980  0.2613  1
  N  N18  4  0.0765  0.0678  0.0312  1
  N  N19  4  0.2021  0.3385  0.7761  1
  N  N20  4  0.2917  0.1670  0.3949  1
  N  N21  4  0.4286  0.2351  0.9253  1
  N  N22  4  0.4332  0.1001  0.9179  1
  N  N23  4  0.4401  0.4322  0.7178  1
  N  N24  2  0.2182  0.0000  0.5617  1
  N  N25  2  0.2948  0.5000  0.2090  1
]