# generated using pymatgen
data_MnH23C19S(NO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60060238
_cell_length_b   11.62347688
_cell_length_c   12.89073766
_cell_angle_alpha   85.80028858
_cell_angle_beta   79.01763934
_cell_angle_gamma   73.74020339
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH23C19S(NO)6
_chemical_formula_sum   'Mn2 H46 C38 S2 N12 O12'
_cell_volume   1214.20105242
_cell_formula_units_Z   2
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  0.05117206  0.26783638  0.69652255  1
  Mn  Mn1  1  0.94882468  0.73216295  0.30347700  1
  H  H2  1  0.83821397  0.27968509  0.55219555  1
  H  H3  1  0.16178626  0.72031031  0.44780413  1
  H  H4  1  0.72061068  0.26544409  0.66057749  1
  H  H5  1  0.27938523  0.73455650  0.33942186  1
  H  H6  1  0.22063985  0.41497117  0.61746745  1
  H  H7  1  0.77935514  0.58502866  0.38252993  1
  H  H8  1  0.37305045  0.96381881  0.21487947  1
  H  H9  1  0.62695755  0.03618044  0.78512297  1
  H  H10  1  0.33023450  0.24912880  0.97895107  1
  H  H11  1  0.66976463  0.75087080  0.02105132  1
  H  H12  1  0.52327567  0.27792605  0.25764602  1
  H  H13  1  0.47673083  0.72207529  0.74235304  1
  H  H14  1  0.55410158  0.96372126  0.34136634  1
  H  H15  1  0.44590375  0.03628297  0.65863723  1
  H  H16  1  0.58762377  0.10120629  0.37495563  1
  H  H17  1  0.41237278  0.89880025  0.62504947  1
  H  H18  1  0.20984570  0.08787730  0.96544114  1
  H  H19  1  0.79016080  0.91211883  0.03456089  1
  H  H20  1  0.35254858  0.95221089  0.99646470  1
  H  H21  1  0.64745349  0.04778523  0.00354137  1
  H  H22  1  0.54112663  0.42147734  0.11070735  1
  H  H23  1  0.45887476  0.57852364  0.88929222  1
  H  H24  1  0.49114579  0.39516440  0.98674013  1
  H  H25  1  0.50885704  0.60483340  0.01325956  1
  H  H26  1  0.26655338  0.92386957  0.41630090  1
  H  H27  1  0.73344435  0.07613334  0.58369341  1
  H  H28  1  0.03315677  0.01950651  0.58122612  1
  H  H29  1  0.96684383  0.98048701  0.41877338  1
  H  H30  1  0.36999993  0.23311154  0.51395452  1
  H  H31  1  0.62999720  0.76688554  0.48605265  1
  H  H32  1  0.91925268  0.14927296  0.09642405  1
  H  H33  1  0.08075048  0.85072913  0.90357673  1
  H  H34  1  0.75884890  0.01290481  0.22800000  1
  H  H35  1  0.24114816  0.98709998  0.77199944  1
  H  H36  1  0.25644586  0.81157040  0.14388663  1
  H  H37  1  0.74354967  0.18842820  0.85611589  1
  H  H38  1  0.19700895  0.50074301  0.94863874  1
  H  H39  1  0.80299786  0.49925630  0.05135715  1
  H  H40  1  0.93611976  0.65889048  0.05999239  1
  H  H41  1  0.06388687  0.34111273  0.93999950  1
  H  H42  1  0.29847994  0.53504364  0.25416687  1
  H  H43  1  0.70151954  0.46495903  0.74583044  1
  H  H44  1  0.07344482  0.37168573  0.46040244  1
  H  H45  1  0.92654974  0.62831170  0.53959239  1
  H  H46  1  0.18494361  0.48033346  0.45653259  1
  H  H47  1  0.81505236  0.51966366  0.54346157  1
  C  C48  1  0.45351717  0.11482648  0.24638809  1
  C  C49  1  0.54648540  0.88517534  0.75361417  1
  C  C50  1  0.38410954  0.05316418  0.18729979  1
  C  C51  1  0.61589528  0.94683592  0.81270265  1
  C  C52  1  0.33514461  0.10115413  0.09226202  1
  C  C53  1  0.66485896  0.89884499  0.90774051  1
  C  C54  1  0.36221004  0.21134140  0.05516772  1
  C  C55  1  0.63779063  0.78865856  0.94483455  1
  C  C56  1  0.43247103  0.27446249  0.11276279  1
  C  C57  1  0.56753053  0.72553804  0.88723846  1
  C  C58  1  0.47351203  0.22720718  0.21001954  1
  C  C59  1  0.52649106  0.77279433  0.78998163  1
  C  C60  1  0.50042472  0.06074526  0.34977518  1
  C  C61  1  0.49957612  0.93925839  0.65022818  1
  C  C62  1  0.25993147  0.03238839  0.03019684  1
  C  C63  1  0.74007209  0.96760956  0.96980682  1
  C  C64  1  0.45262551  0.39556903  0.07266664  1
  C  C65  1  0.54737639  0.60443108  0.92733311  1
  C  C66  1  0.25192530  0.00519162  0.45797119  1
  C  C67  1  0.74807320  0.99480839  0.54202703  1
  C  C68  1  0.13378808  0.05493718  0.54109989  1
  C  C69  1  0.86621009  0.94505917  0.45889970  1
  C  C70  1  0.30618680  0.16555059  0.50802069  1
  C  C71  1  0.69381158  0.83444610  0.49198463  1
  C  C72  1  0.96827372  0.05839727  0.12535277  1
  C  C73  1  0.03172776  0.94160518  0.87464935  1
  C  C74  1  0.88926571  0.98982360  0.19447513  1
  C  C75  1  0.11073189  0.01017948  0.80552507  1
  C  C76  1  0.14120743  0.88218094  0.14693532  1
  C  C77  1  0.85878953  0.11781957  0.85306706  1
  C  C78  1  0.18186448  0.53127539  0.02864023  1
  C  C79  1  0.81813993  0.46872440  0.97135558  1
  C  C80  1  0.05020353  0.60970829  0.08571938  1
  C  C81  1  0.94980054  0.39029291  0.91427500  1
  C  C82  1  0.23413207  0.54685961  0.18742974  1
  C  C83  1  0.76586745  0.45314119  0.81256765  1
  C  C84  1  0.07971949  0.45048892  0.50050151  1
  C  C85  1  0.92027677  0.54950811  0.49949324  1
  S  S86  1  0.40800851  0.30558961  0.73688180  1
  S  S87  1  0.59198659  0.69441149  0.26311883  1
  N  N88  1  0.16842968  0.15511672  0.57183281  1
  N  N89  1  0.83156785  0.84487805  0.42817072  1
  N  N90  1  0.36226972  0.07391414  0.43886443  1
  N  N91  1  0.63772865  0.92608595  0.56113718  1
  N  N92  1  0.99813800  0.88016753  0.20835605  1
  N  N93  1  0.00185702  0.11983452  0.79164439  1
  N  N94  1  0.12650472  0.98855652  0.09261817  1
  N  N95  1  0.87349624  0.01144452  0.90738553  1
  N  N96  1  0.08342591  0.61856214  0.18458821  1
  N  N97  1  0.91657472  0.38143907  0.81540701  1
  N  N98  1  0.29958332  0.49369263  0.09257529  1
  N  N99  1  0.70041868  0.50630740  0.90742244  1
  O  O100  1  0.27892650  0.23723311  0.75436195  1
  O  O101  1  0.72106835  0.76276816  0.24563962  1
  O  O102  1  0.82317488  0.29230484  0.62757602  1
  O  O103  1  0.17682216  0.70769451  0.37242321  1
  O  O104  1  0.57276714  0.21571862  0.71210444  1
  O  O105  1  0.42722752  0.78428258  0.28789314  1
  O  O106  1  0.39653974  0.37224060  0.83182954  1
  O  O107  1  0.60345838  0.62775856  0.16817165  1
  O  O108  1  0.38471296  0.38785210  0.64237237  1
  O  O109  1  0.61527823  0.61215101  0.35762977  1
  O  O110  1  0.10036835  0.42125578  0.60706757  1
  O  O111  1  0.89962883  0.57874080  0.39292706  1
