# generated using pymatgen
data_MnCr2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50215216
_cell_length_b   11.11132712
_cell_length_c   11.35567646
_cell_angle_alpha   90.95759827
_cell_angle_beta   111.15435733
_cell_angle_gamma   89.48591135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCr2H36C36S4(NO8)2
_chemical_formula_sum   'Mn1 Cr2 H36 C36 S4 N2 O16'
_cell_volume   1000.33577725
_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
  Cr  Cr0  1  0.81932339  0.83739017  0.92541950  1
  Cr  Cr1  1  0.18067452  0.16262255  0.07458473  1
  Mn  Mn2  1  0.49986955  -0.00003612  0.00001036  1
  H  H3  1  0.92375418  0.01000548  0.83512810  1
  H  H4  1  0.07622481  0.98999881  0.16486012  1
  H  H5  1  0.80005360  0.93105424  0.71960188  1
  H  H6  1  0.19993081  0.06894481  0.28038938  1
  H  H7  1  0.67225982  0.52498226  0.07140275  1
  H  H8  1  0.32777988  0.47503712  0.92860334  1
  H  H9  1  0.58592483  0.35643793  0.17367754  1
  H  H10  1  0.41411277  0.64357091  0.82631190  1
  H  H11  1  0.48685843  0.39661018  0.35299919  1
  H  H12  1  0.51314414  0.60337559  0.64696761  1
  H  H13  1  0.47954592  0.60772699  0.43018954  1
  H  H14  1  0.52046624  0.39225717  0.56980640  1
  H  H15  1  0.11092770  0.87043545  0.70373595  1
  H  H16  1  0.88907380  0.12956664  0.29627016  1
  H  H17  1  0.88085244  0.86288863  0.49331085  1
  H  H18  1  0.11914465  0.13710810  0.50669408  1
  H  H19  1  0.94854586  0.83282065  0.29956052  1
  H  H20  1  0.05145440  0.16717221  0.70044544  1
  H  H21  1  0.24870292  0.81423206  0.31644646  1
  H  H22  1  0.75129603  0.18575818  0.68355866  1
  H  H23  1  0.77156552  0.18887132  0.00901049  1
  H  H24  1  0.22840182  0.81113212  0.99097549  1
  H  H25  1  0.90837021  0.71259669  0.70392326  1
  H  H26  1  0.09163499  0.28740260  0.29607619  1
  H  H27  1  0.93619957  0.58110124  0.57291739  1
  H  H28  1  0.06378846  0.41888468  0.42707777  1
  H  H29  1  0.83261428  0.44113324  0.57004520  1
  H  H30  1  0.16737567  0.55885588  0.42996636  1
  H  H31  1  0.05599588  0.44999685  0.64134188  1
  H  H32  1  0.94399187  0.54999318  0.35866263  1
  H  H33  1  0.80744984  0.43291282  0.85078950  1
  H  H34  1  0.19255199  0.56709867  0.14922560  1
  H  H35  1  0.03131734  0.44259805  0.92093301  1
  H  H36  1  0.96868919  0.55740504  0.07906993  1
  H  H37  1  0.93812241  0.35033303  0.78450688  1
  H  H38  1  0.06186246  0.64966775  0.21549926  1
  C  C39  1  0.56843644  0.68454827  0.29228691  1
  C  C40  1  0.43157564  0.31545078  0.70771152  1
  C  C41  1  0.62187979  0.66289709  0.18881656  1
  C  C42  1  0.37812926  0.33712039  0.81117761  1
  C  C43  1  0.62988992  0.54309483  0.14988705  1
  C  C44  1  0.37013352  0.45692197  0.85011065  1
  C  C45  1  0.58151533  0.44802330  0.20792581  1
  C  C46  1  0.41851367  0.55198474  0.79206623  1
  C  C47  1  0.52668518  0.47064094  0.30847620  1
  C  C48  1  0.47333093  0.52935479  0.69151038  1
  C  C49  1  0.52127845  0.58861085  0.35130159  1
  C  C50  1  0.47873442  0.41138134  0.64869252  1
  C  C51  1  0.66382363  0.76324394  0.11932428  1
  C  C52  1  0.33623165  0.23677756  0.88069397  1
  C  C53  1  0.34815861  0.83091861  0.52026664  1
  C  C54  1  0.65184348  0.16907534  0.47973786  1
  C  C55  1  0.31175207  0.84360343  0.63188757  1
  C  C56  1  0.68824631  0.15639725  0.36811557  1
  C  C57  1  0.14117986  0.85596159  0.61909543  1
  C  C58  1  0.85881869  0.14403945  0.38090926  1
  C  C59  1  0.01186193  0.85204585  0.50099072  1
  C  C60  1  0.98813604  0.14795147  0.49901472  1
  C  C61  1  0.04995142  0.83667343  0.39194169  1
  C  C62  1  0.95004900  0.16331931  0.60806483  1
  C  C63  1  0.21809153  0.82630326  0.40141396  1
  C  C64  1  0.78190788  0.17368802  0.59859125  1
  C  C65  1  0.44115515  0.84585144  0.76314162  1
  C  C66  1  0.55884431  0.15415212  0.23685432  1
  C  C67  1  0.82279312  0.11114082  0.97355211  1
  C  C68  1  0.17716551  0.88885271  0.02644910  1
  C  C69  1  0.90970882  0.64604561  0.77552809  1
  C  C70  1  0.09028619  0.35395628  0.22447031  1
  C  C71  1  0.93787897  0.49925045  0.62564936  1
  C  C72  1  0.06211079  0.50074179  0.37435551  1
  C  C73  1  0.92476549  0.43443970  0.83108658  1
  C  C74  1  0.07523156  0.56556248  0.16892164  1
  S  S75  1  0.55898459  0.83054836  0.35024337  1
  S  S76  1  0.44102053  0.16944590  0.64975898  1
  S  S77  1  0.55903330  0.82117726  0.53075432  1
  S  S78  1  0.44096600  0.17880902  0.46925350  1
  N  N79  1  0.92361188  0.53166081  0.74629454  1
  N  N80  1  0.07638223  0.46833926  0.25370900  1
  O  O81  1  0.74734736  0.73741640  0.04717544  1
  O  O82  1  0.25265127  0.26258037  0.95280728  1
  O  O83  1  0.61427575  0.86839415  0.13358078  1
  O  O84  1  0.38591137  0.13165546  0.86649863  1
  O  O85  1  0.59646720  0.82160624  0.77966392  1
  O  O86  1  0.40353310  0.17841062  0.22033614  1
  O  O87  1  0.38912204  0.86701298  0.85302817  1
  O  O88  1  0.61086490  0.13297557  0.14696839  1
  O  O89  1  0.75097680  0.00827738  0.96884447  1
  O  O90  1  0.24896099  0.99172316  0.03114297  1
  O  O91  1  0.94852700  0.12621405  0.93780009  1
  O  O92  1  0.05143990  0.87379047  0.06220750  1
  O  O93  1  0.89951001  0.67919525  0.88111986  1
  O  O94  1  0.10047821  0.32081093  0.11887576  1
  O  O95  1  0.89816692  0.92590007  0.79853774  1
  O  O96  1  0.10181865  0.07410286  0.20145486  1
