# generated using pymatgen
data_MnNi2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50236654
_cell_length_b   11.10988491
_cell_length_c   11.35269799
_cell_angle_alpha   90.95783786
_cell_angle_beta   111.13211467
_cell_angle_gamma   89.46944451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2H36C36S4(NO8)2
_chemical_formula_sum   'Mn1 Ni2 H36 C36 S4 N2 O16'
_cell_volume   1000.11784235
_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  0.81912374  0.83655456  0.92640311  1
  Ni  Ni1  1  0.18087952  0.16345194  0.07359563  1
  Mn  Mn2  1  0.50002663  -0.00003967  -0.00003319  1
  H  H3  1  0.92474429  0.00957724  0.83236159  1
  H  H4  1  0.07523932  0.99042994  0.16762651  1
  H  H5  1  0.79938143  0.93340635  0.71939618  1
  H  H6  1  0.20061114  0.06659368  0.28059263  1
  H  H7  1  0.67200550  0.52549535  0.07286066  1
  H  H8  1  0.32803227  0.47452176  0.92714838  1
  H  H9  1  0.58524863  0.35625168  0.17417119  1
  H  H10  1  0.41478810  0.64375454  0.82582338  1
  H  H11  1  0.48606213  0.39551402  0.35351651  1
  H  H12  1  0.51395025  0.60447530  0.64646898  1
  H  H13  1  0.47894513  0.60679361  0.43113916  1
  H  H14  1  0.52106651  0.39318768  0.56886237  1
  H  H15  1  0.10862204  0.87132422  0.70174830  1
  H  H16  1  0.89137290  0.12867697  0.29825414  1
  H  H17  1  0.87885420  0.86236751  0.49193410  1
  H  H18  1  0.12113939  0.13763023  0.50806665  1
  H  H19  1  0.94572958  0.83356173  0.29736459  1
  H  H20  1  0.05426739  0.16642843  0.70263750  1
  H  H21  1  0.24564640  0.81467210  0.31430470  1
  H  H22  1  0.75435146  0.18531679  0.68569942  1
  H  H23  1  0.77286376  0.18984502  0.01060957  1
  H  H24  1  0.22711859  0.81016917  0.98937962  1
  H  H25  1  0.90825478  0.71102962  0.70614115  1
  H  H26  1  0.09175115  0.28896460  0.29385605  1
  H  H27  1  0.93602696  0.58088181  0.57257299  1
  H  H28  1  0.06395902  0.41910432  0.42742348  1
  H  H29  1  0.83267188  0.44052212  0.56827126  1
  H  H30  1  0.16731704  0.55946606  0.43173626  1
  H  H31  1  0.05628475  0.44956633  0.63974286  1
  H  H32  1  0.94370433  0.55042257  0.36025817  1
  H  H33  1  0.80824158  0.43227650  0.85071344  1
  H  H34  1  0.19176458  0.56773370  0.14930482  1
  H  H35  1  0.03131786  0.44180115  0.91991671  1
  H  H36  1  0.96868810  0.55819717  0.08008501  1
  H  H37  1  0.93805290  0.34816228  0.78442766  1
  H  H38  1  0.06192831  0.65183563  0.21557822  1
  C  C39  1  0.56734862  0.68419312  0.29354224  1
  C  C40  1  0.43265985  0.31580317  0.70646616  1
  C  C41  1  0.61950461  0.66265651  0.18978810  1
  C  C42  1  0.38050544  0.33735295  0.81022088  1
  C  C43  1  0.62877867  0.54312601  0.15103857  1
  C  C44  1  0.37124658  0.45688427  0.84896615  1
  C  C45  1  0.58081466  0.44771113  0.20883431  1
  C  C46  1  0.41921137  0.55229255  0.79116269  1
  C  C47  1  0.52598425  0.46991542  0.30939712  1
  C  C48  1  0.47403011  0.53007858  0.69059516  1
  C  C49  1  0.52073352  0.58782112  0.35245044  1
  C  C50  1  0.47927651  0.41216877  0.64754966  1
  C  C51  1  0.66096512  0.76310530  0.11897158  1
  C  C52  1  0.33904270  0.23691896  0.88105501  1
  C  C53  1  0.34547997  0.83081754  0.51816920  1
  C  C54  1  0.65451590  0.16917678  0.48183190  1
  C  C55  1  0.30966531  0.84354054  0.62999108  1
  C  C56  1  0.69032384  0.15645868  0.37000602  1
  C  C57  1  0.13961786  0.85644930  0.61746079  1
  C  C58  1  0.86037289  0.14355063  0.38253881  1
  C  C59  1  0.00981700  0.85204583  0.49931070  1
  C  C60  1  0.99017607  0.14795172  0.50068998  1
  C  C61  1  0.04716798  0.83645412  0.38994004  1
  C  C62  1  0.95282844  0.16353927  0.61006227  1
  C  C63  1  0.21510124  0.82596473  0.39928417  1
  C  C64  1  0.78489473  0.17402719  0.60071801  1
  C  C65  1  0.44055642  0.84500148  0.76199969  1
  C  C66  1  0.55942671  0.15499769  0.23799332  1
  C  C67  1  0.81975734  0.11196920  0.97145839  1
  C  C68  1  0.18023483  0.88804556  0.02853701  1
  C  C69  1  0.91085888  0.64418177  0.77760964  1
  C  C70  1  0.08914213  0.35581680  0.22238998  1
  C  C71  1  0.93786878  0.49847752  0.62459826  1
  C  C72  1  0.06212145  0.50151200  0.37540386  1
  C  C73  1  0.92494625  0.43290756  0.83009346  1
  C  C74  1  0.07505137  0.56709333  0.16991371  1
  S  S75  1  0.55789905  0.83009443  0.35079339  1
  S  S76  1  0.44210351  0.16989853  0.64922186  1
  S  S77  1  0.55581497  0.82010233  0.53090945  1
  S  S78  1  0.44418467  0.17988462  0.46910263  1
  N  N79  1  0.92351415  0.52964889  0.74514927  1
  N  N80  1  0.07648172  0.47034822  0.25485333  1
  O  O81  1  0.74380427  0.73671113  0.04848759  1
  O  O82  1  0.25618031  0.26332481  0.95151896  1
  O  O83  1  0.60906771  0.86785564  0.13419109  1
  O  O84  1  0.39096095  0.13217410  0.86586732  1
  O  O85  1  0.59362395  0.82253782  0.77596403  1
  O  O86  1  0.40636463  0.17747009  0.22404366  1
  O  O87  1  0.38777734  0.86336328  0.85231267  1
  O  O88  1  0.61218140  0.13663300  0.14767171  1
  O  O89  1  0.74691019  0.01104004  0.96797029  1
  O  O90  1  0.25308769  0.98896934  0.03202482  1
  O  O91  1  0.94119548  0.12859298  0.93318608  1
  O  O92  1  0.05879753  0.87141933  0.06681302  1
  O  O93  1  0.90231662  0.67510546  0.88247203  1
  O  O94  1  0.09768174  0.32490042  0.11752530  1
  O  O95  1  0.90327052  0.92666940  0.79328546  1
  O  O96  1  0.09671737  0.07333602  0.20670834  1
