# generated using pymatgen
data_MnNiH20C28(N3O2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41465403
_cell_length_b   9.52972499
_cell_length_c   9.53362138
_cell_angle_alpha   81.80356308
_cell_angle_beta   75.37397191
_cell_angle_gamma   75.76179293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiH20C28(N3O2)4
_chemical_formula_sum   'Mn1 Ni1 H20 C28 N12 O8'
_cell_volume   799.24849773
_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
  Ni  Ni0  1  0.73974481  0.95494456  0.70877449  1
  Mn  Mn1  1  0.24201672  0.72485296  0.93430539  1
  H  H2  1  0.38854686  0.01376776  0.61178288  1
  H  H3  1  0.89092156  0.60877349  0.02318660  1
  H  H4  1  0.59895492  0.49014809  0.77886333  1
  H  H5  1  0.10136560  0.77135038  0.49151171  1
  H  H6  1  0.87210908  0.87824904  0.17609202  1
  H  H7  1  0.36865422  0.17365391  0.87887305  1
  H  H8  1  0.07732083  0.30810178  0.24943431  1
  H  H9  1  0.58025004  0.24476644  0.29775100  1
  H  H10  1  0.59117598  0.92481349  0.08422557  1
  H  H11  1  0.08000202  0.08338754  0.92298918  1
  H  H12  1  0.95778033  0.11258391  0.40574191  1
  H  H13  1  0.46278612  0.40858037  0.10626001  1
  H  H14  1  0.78903056  0.62952810  0.53784358  1
  H  H15  1  0.29749534  0.52567440  0.62861824  1
  H  H16  1  0.21258262  0.02909470  0.45057706  1
  H  H17  1  0.70902392  0.45359187  0.03114750  1
  H  H18  1  0.31156399  0.98440557  0.18774187  1
  H  H19  1  0.80279123  0.19168452  0.98184991  1
  H  H20  1  0.98715584  0.56590004  0.31004816  1
  H  H21  1  0.49386501  0.30011442  0.55736680  1
  C  C22  1  0.43040548  0.99373558  0.49759731  1
  C  C23  1  0.92886801  0.49478698  0.00174329  1
  C  C24  1  0.45360865  0.90773955  0.86146957  1
  C  C25  1  0.93626190  0.87034061  0.89845082  1
  C  C26  1  0.55450665  0.75440269  0.82842670  1
  C  C27  1  0.03382789  0.82808010  0.74596688  1
  C  C28  1  0.98873619  0.33511643  0.34669138  1
  C  C29  1  0.49351068  0.34211765  0.32762462  1
  C  C30  1  0.54417381  0.94220545  0.19844776  1
  C  C31  1  0.03655460  0.19704975  0.94327169  1
  C  C32  1  0.82058697  0.26177610  0.56235125  1
  C  C33  1  0.32754669  0.56050681  0.26103639  1
  C  C34  1  0.92761742  0.22452601  0.43428457  1
  C  C35  1  0.43340760  0.43351743  0.21936951  1
  C  C36  1  0.82906875  0.51850013  0.50749187  1
  C  C37  1  0.33669360  0.49903548  0.51617224  1
  C  C38  1  0.77249461  0.40639668  0.59659790  1
  C  C39  1  0.27938873  0.59146866  0.40707105  1
  C  C40  1  0.63964294  0.93153751  0.29181948  1
  C  C41  1  0.13520051  0.28633761  0.93746850  1
  C  C42  1  0.33376001  0.00239593  0.40606103  1
  C  C43  1  0.82965562  0.40693070  0.00566154  1
  C  C44  1  0.38924788  0.97748178  0.25760219  1
  C  C45  1  0.88231983  0.25933132  0.97755494  1
  C  C46  1  0.93909586  0.48076096  0.38160986  1
  C  C47  1  0.44535055  0.37379895  0.47435725  1
  C  C48  1  0.58554568  0.95843044  0.43833085  1
  C  C49  1  0.08302284  0.43171681  0.96861942  1
  N  N50  1  0.83389510  0.91873546  0.39259262  1
  N  N51  1  0.33023097  0.38542214  0.93028661  1
  N  N52  1  0.64640773  0.26630050  0.76727838  1
  N  N53  1  0.15598417  0.76492551  0.26861425  1
  N  N54  1  0.71117517  0.94921139  0.49453862  1
  N  N55  1  0.20796537  0.48638717  0.96375400  1
  N  N56  1  0.66601785  0.40101204  0.72438084  1
  N  N57  1  0.17519787  0.72078955  0.40343672  1
  N  N58  1  0.73969562  0.18048070  0.67238944  1
  N  N59  1  0.24990189  0.67233170  0.18093774  1
  N  N60  1  0.79297872  0.90581012  0.27180873  1
  N  N61  1  0.28905212  0.26529440  0.91448638  1
  O  O62  1  0.48987106  0.64722753  0.86610593  1
  O  O63  1  0.96928589  0.86854627  0.64016342  1
  O  O64  1  0.51445954  0.01524479  0.81170281  1
  O  O65  1  0.99834350  0.82845348  0.00618755  1
  O  O66  1  0.31885628  0.91709955  0.93113052  1
  O  O67  1  0.80414750  0.94339778  0.90377721  1
  O  O68  1  0.68980817  0.74850377  0.76380027  1
  O  O69  1  0.16812983  0.75819260  0.73585520  1
