# generated using pymatgen
data_CrFe2H36C36S4(NO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50730107
_cell_length_b   11.11641134
_cell_length_c   11.36085402
_cell_angle_alpha   90.93436017
_cell_angle_beta   111.15853842
_cell_angle_gamma   89.50284162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2H36C36S4(NO8)2
_chemical_formula_sum   'Cr1 Fe2 H36 C36 S4 N2 O16'
_cell_volume   1001.83507754
_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
  Fe  Fe0  1  0.82359546  0.83374545  0.92838177  1
  Fe  Fe1  1  0.17640170  0.16626417  0.07161740  1
  Cr  Cr2  1  0.49999587  0.00000283  0.00000226  1
  H  H3  1  0.91381561  0.01051347  0.82806032  1
  H  H4  1  0.08617215  0.98949326  0.17193209  1
  H  H5  1  0.79850975  0.93230232  0.71213808  1
  H  H6  1  0.20148166  0.06769907  0.28785634  1
  H  H7  1  0.67154915  0.52836335  0.07233877  1
  H  H8  1  0.32848629  0.47165002  0.92766855  1
  H  H9  1  0.58601323  0.35770729  0.17392385  1
  H  H10  1  0.41402000  0.64229554  0.82607230  1
  H  H11  1  0.48676599  0.39647888  0.35264830  1
  H  H12  1  0.51324321  0.60351279  0.64733587  1
  H  H13  1  0.47994573  0.60716213  0.43158382  1
  H  H14  1  0.52006299  0.39282448  0.56841457  1
  H  H15  1  0.10503182  0.87261227  0.70444700  1
  H  H16  1  0.89495953  0.12738988  0.29555441  1
  H  H17  1  0.87780243  0.86239337  0.49307246  1
  H  H18  1  0.12219280  0.13760339  0.50692783  1
  H  H19  1  0.94981256  0.83282433  0.30059703  1
  H  H20  1  0.05018741  0.16716678  0.69940556  1
  H  H21  1  0.25072373  0.81450598  0.32094859  1
  H  H22  1  0.74927684  0.18548348  0.67905856  1
  H  H23  1  0.75552988  0.19134411  0.01190319  1
  H  H24  1  0.24445633  0.80866508  0.98808529  1
  H  H25  1  0.90932695  0.70835586  0.70477024  1
  H  H26  1  0.09067749  0.29164026  0.29522739  1
  H  H27  1  0.93640951  0.57846858  0.57145149  1
  H  H28  1  0.06357795  0.42151946  0.42854566  1
  H  H29  1  0.83248753  0.43839317  0.56665745  1
  H  H30  1  0.16750004  0.56159675  0.43335074  1
  H  H31  1  0.05625956  0.44672928  0.63792411  1
  H  H32  1  0.94372959  0.55325969  0.36207714  1
  H  H33  1  0.80860904  0.43084803  0.84944918  1
  H  H34  1  0.19139603  0.56916190  0.15056807  1
  H  H35  1  0.03154856  0.44039712  0.91880059  1
  H  H36  1  0.96845871  0.55960322  0.08120253  1
  H  H37  1  0.93824149  0.34528602  0.78424805  1
  H  H38  1  0.06174312  0.65471298  0.21576010  1
  C  C39  1  0.56364094  0.68529631  0.29226864  1
  C  C40  1  0.43636642  0.31470112  0.70773445  1
  C  C41  1  0.61457592  0.66476162  0.18784049  1
  C  C42  1  0.38543403  0.33524305  0.81216243  1
  C  C43  1  0.62718759  0.54522552  0.14991852  1
  C  C44  1  0.37283668  0.45478189  0.85008420  1
  C  C45  1  0.58079435  0.44932037  0.20789425  1
  C  C46  1  0.41923154  0.55068139  0.79210302  1
  C  C47  1  0.52590764  0.47096926  0.30838350  1
  C  C48  1  0.47410732  0.52902641  0.69160997  1
  C  C49  1  0.51969642  0.58857615  0.35182516  1
  C  C50  1  0.48031405  0.41141649  0.64817336  1
  C  C51  1  0.65229880  0.76401905  0.11540195  1
  C  C52  1  0.34770298  0.23599079  0.88460277  1
  C  C53  1  0.34668191  0.83195903  0.52422194  1
  C  C54  1  0.65331548  0.16803527  0.47578453  1
  C  C55  1  0.30744856  0.84704580  0.63449059  1
  C  C56  1  0.69254609  0.15295473  0.36551381  1
  C  C57  1  0.13686223  0.85788167  0.62055939  1
  C  C58  1  0.86313125  0.14211797  0.37944304  1
  C  C59  1  0.00912939  0.85191413  0.50176838  1
  C  C60  1  0.99086625  0.14808235  0.49823385  1
  C  C61  1  0.04943680  0.83604873  0.39379051  1
  C  C62  1  0.95056062  0.16394451  0.60621331  1
  C  C63  1  0.21803764  0.82566847  0.40499690  1
  C  C64  1  0.78196108  0.17432273  0.59500883  1
  C  C65  1  0.43896755  0.85377136  0.76377610  1
  C  C66  1  0.56102750  0.14623614  0.23622898  1
  C  C67  1  0.80025573  0.11334156  0.97174891  1
  C  C68  1  0.19973466  0.88666575  0.02824639  1
  C  C69  1  0.91611567  0.64116231  0.77713597  1
  C  C70  1  0.08388368  0.35883716  0.22286334  1
  C  C71  1  0.93816967  0.49578598  0.62302857  1
  C  C72  1  0.06182095  0.50420478  0.37697382  1
  C  C73  1  0.92541036  0.43047714  0.82905894  1
  C  C74  1  0.07458797  0.56952504  0.17094916  1
  S  S75  1  0.55975810  0.83100862  0.35173682  1
  S  S76  1  0.44024225  0.16898572  0.64827091  1
  S  S77  1  0.55610598  0.82267307  0.53246666  1
  S  S78  1  0.44389108  0.17731550  0.46753993  1
  N  N79  1  0.92466501  0.52677785  0.74380955  1
  N  N80  1  0.07533199  0.47321978  0.25619314  1
  O  O81  1  0.74819162  0.74076155  0.05476633  1
  O  O82  1  0.25181198  0.25925415  0.94523780  1
  O  O83  1  0.58494993  0.86735463  0.11892295  1
  O  O84  1  0.41504287  0.13265146  0.88108240  1
  O  O85  1  0.58820356  0.82134191  0.77972415  1
  O  O86  1  0.41179200  0.17867152  0.22027972  1
  O  O87  1  0.38931826  0.88788890  0.85402755  1
  O  O88  1  0.61067419  0.11211645  0.14597736  1
  O  O89  1  0.72423885  0.01156375  0.96826784  1
  O  O90  1  0.27575510  0.98844407  0.03173476  1
  O  O91  1  0.92133174  0.12587114  0.93344481  1
  O  O92  1  0.07865989  0.87413338  0.06655205  1
  O  O93  1  0.91550978  0.67177829  0.88444292  1
  O  O94  1  0.08448605  0.32822546  0.11555373  1
  O  O95  1  0.89810785  0.92786598  0.78964498  1
  O  O96  1  0.10188527  0.07213965  0.21034922  1
