# generated using pymatgen
data_MnNiH20C28(N3O2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40950432
_cell_length_b   9.52691643
_cell_length_c   9.53080139
_cell_angle_alpha   81.79438413
_cell_angle_beta   75.37656746
_cell_angle_gamma   75.77902198
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiH20C28(N3O2)4
_chemical_formula_sum   'Mn1 Ni1 H20 C28 N12 O8'
_cell_volume   798.39262197
_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
  Mn  Mn0  1  0.74179832  0.93810929  0.72567043  1
  Ni  Ni1  1  0.23883716  0.70851431  0.95192747  1
  H  H2  1  0.39152089  0.01231588  0.60858866  1
  H  H3  1  0.89053143  0.61274375  0.02478623  1
  H  H4  1  0.59530796  0.49521164  0.77738821  1
  H  H5  1  0.10538169  0.77155391  0.48708876  1
  H  H6  1  0.87287495  0.87490795  0.17172092  1
  H  H7  1  0.36734482  0.17619100  0.88258677  1
  H  H8  1  0.07785588  0.31032450  0.24814941  1
  H  H9  1  0.57900556  0.24555096  0.29599180  1
  H  H10  1  0.58780139  0.92467046  0.08033353  1
  H  H11  1  0.08681356  0.08873463  0.92461655  1
  H  H12  1  0.95846261  0.11513119  0.40958289  1
  H  H13  1  0.46575754  0.40899148  0.10096489  1
  H  H14  1  0.78941281  0.63428360  0.53470987  1
  H  H15  1  0.29421582  0.53244922  0.62122111  1
  H  H16  1  0.21121576  0.03015737  0.44915144  1
  H  H17  1  0.71068661  0.45601744  0.03198793  1
  H  H18  1  0.30881870  0.98422494  0.18515297  1
  H  H19  1  0.80750374  0.19276168  0.98232208  1
  H  H20  1  0.98739578  0.56911568  0.30640778  1
  H  H21  1  0.49011877  0.30359638  0.55531458  1
  C  C22  1  0.43040572  0.99349922  0.49384118  1
  C  C23  1  0.93009724  0.49920629  0.00237848  1
  C  C24  1  0.43699722  0.89808924  0.86863046  1
  C  C25  1  0.95163768  0.86535129  0.90693929  1
  C  C26  1  0.53908719  0.74504772  0.83721182  1
  C  C27  1  0.05007991  0.82145907  0.75496062  1
  C  C28  1  0.98937282  0.33794909  0.34545092  1
  C  C29  1  0.49237733  0.34352351  0.32421811  1
  C  C30  1  0.54154481  0.94291585  0.19428330  1
  C  C31  1  0.03993137  0.20195808  0.94510455  1
  C  C32  1  0.81998163  0.26777437  0.56144398  1
  C  C33  1  0.32706217  0.56130781  0.25352451  1
  C  C34  1  0.92837937  0.22809443  0.43501615  1
  C  C35  1  0.43407034  0.43432230  0.21414396  1
  C  C36  1  0.82942407  0.52332520  0.50445220  1
  C  C37  1  0.33465356  0.50218876  0.51003705  1
  C  C38  1  0.77164029  0.41279381  0.59473071  1
  C  C39  1  0.27890929  0.59251779  0.39913899  1
  C  C40  1  0.63874394  0.93114616  0.28584188  1
  C  C41  1  0.13677197  0.29342242  0.93785287  1
  C  C42  1  0.33224770  0.00344299  0.40337822  1
  C  C43  1  0.83159441  0.40975297  0.00706637  1
  C  C44  1  0.38664869  0.97844403  0.25473483  1
  C  C45  1  0.88529772  0.26196621  0.97931973  1
  C  C46  1  0.93943042  0.48420493  0.37870835  1
  C  C47  1  0.44298910  0.37614945  0.47078645  1
  C  C48  1  0.58507266  0.95703143  0.43270216  1
  C  C49  1  0.08481636  0.43888506  0.96746395  1
  N  N50  1  0.83296389  0.91491295  0.38804597  1
  N  N51  1  0.33351200  0.39112354  0.92584905  1
  N  N52  1  0.64633229  0.27232685  0.76597219  1
  N  N53  1  0.15348688  0.76603674  0.26276385  1
  N  N54  1  0.70996538  0.94515460  0.48965993  1
  N  N55  1  0.21207693  0.49319527  0.95876184  1
  N  N56  1  0.66539256  0.40737566  0.72304362  1
  N  N57  1  0.17456469  0.72108421  0.39652548  1
  N  N58  1  0.73880877  0.18672796  0.67058733  1
  N  N59  1  0.24723607  0.67395582  0.17451223  1
  N  N60  1  0.79260254  0.90421709  0.26618235  1
  N  N61  1  0.29006827  0.27146925  0.91276186  1
  O  O62  1  0.47383923  0.63880704  0.87608759  1
  O  O63  1  0.98762044  0.85882101  0.64693588  1
  O  O64  1  0.49799953  0.00711006  0.82699047  1
  O  O65  1  1.01152720  0.81542229  0.01462741  1
  O  O66  1  0.30147738  0.90333954  0.93284108  1
  O  O67  1  0.82074520  0.94319227  0.91466717  1
  O  O68  1  0.67586314  0.73552112  0.77471213  1
  O  O69  1  0.18263280  0.75023787  0.75080886  1
