data_[Cu1H46Ru2C38N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
  Ru  2.2000  1.3000  0.6610
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1855]
_cell_length_b [9.0313]
_cell_length_c [13.1134]
_cell_angle_alpha [84.9865]
_cell_angle_beta [77.8145]
_cell_angle_gamma [69.5670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH46Ru2(C19N6)2]
_chemical_formula_sum '[Cu1 H46 Ru2 C38 N12]'
_cell_volume [887.8528]
_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
[
  Cu  Cu0  1  0.0000  0.5000  0.5000  1
  H  H1  2  0.0275  0.6682  0.8419  1
  H  H2  2  0.0465  0.8592  0.2153  1
  H  H3  2  0.0757  0.3813  0.8760  1
  H  H4  2  0.0814  0.1300  0.9921  1
  H  H5  2  0.0982  0.1324  0.5648  1
  H  H6  2  0.1334  0.6999  0.6762  1
  H  H7  2  0.1399  0.8659  0.5954  1
  H  H8  2  0.1541  0.8781  0.8144  1
  H  H9  2  0.1795  0.8234  0.0875  1
  H  H10  2  0.1884  0.7227  0.3744  1
  H  H11  2  0.2248  0.9322  0.1770  1
  H  H12  2  0.2250  0.0167  0.7281  1
  Ru  Ru13  2  0.2655  0.4483  0.2414  1
  H  H14  2  0.2876  0.6738  0.5565  1
  H  H15  2  0.2914  0.8991  0.4217  1
  H  H16  2  0.3616  0.9003  0.8142  1
  H  H17  2  0.3628  0.0674  0.2411  1
  H  H18  2  0.3675  0.2841  0.5597  1
  H  H19  2  0.3681  0.6641  0.8845  1
  H  H20  2  0.3856  0.4698  0.4361  1
  H  H21  2  0.4087  0.2288  0.7641  1
  H  H22  2  0.4362  0.0942  0.9293  1
  H  H23  2  0.4430  0.5969  0.0544  1
  H  H24  2  0.4522  0.8169  0.6212  1
  C  C25  2  0.1022  0.2851  0.1085  1
  C  C26  2  0.1219  0.3747  0.7922  1
  C  C27  2  0.1533  0.1429  0.4829  1
  C  C28  2  0.1588  0.1835  0.0244  1
  C  C29  2  0.1821  0.8315  0.1701  1
  C  C30  2  0.2226  0.7522  0.6237  1
  C  C31  2  0.2510  0.0257  0.4097  1
  C  C32  2  0.2702  0.8987  0.7642  1
  C  C33  2  0.2714  0.3257  0.6308  1
  C  C34  2  0.2880  0.1088  0.3179  1
  C  C35  2  0.2904  0.2965  0.7343  1
  C  C36  2  0.2926  0.6434  0.3179  1
  C  C37  2  0.3044  0.6817  0.2082  1
  C  C38  2  0.3391  0.1661  0.9916  1
  C  C39  2  0.3589  0.7744  0.6794  1
  C  C40  2  0.4042  0.4989  0.3528  1
  C  C41  2  0.4330  0.5702  0.1377  1
  C  C42  2  0.4542  0.5767  0.8269  1
  C  C43  2  0.4673  0.6164  0.7197  1
  N  N44  2  0.0104  0.4466  0.7264  1
  N  N45  2  0.1013  0.4161  0.6270  1
  N  N46  2  0.1345  0.2869  0.4375  1
  N  N47  2  0.2167  0.2651  0.3362  1
  N  N48  2  0.2419  0.3240  0.1228  1
  N  N49  2  0.3893  0.2498  0.0512  1
]