# generated using pymatgen
data_MnH20C22S2(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20697007
_cell_length_b   8.89784349
_cell_length_c   10.01777163
_cell_angle_alpha   109.48414620
_cell_angle_beta   103.29912470
_cell_angle_gamma   97.57359063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnH20C22S2(N3O)2
_chemical_formula_sum   'Mn1 H20 C22 S2 N6 O2'
_cell_volume   573.94979689
_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
  Mn  Mn0  1  0.50000512  0.49999929  0.50000048  1
  H  H1  1  0.21127018  0.65450496  0.40506359  1
  H  H2  1  0.78873806  0.34549157  0.59493890  1
  H  H3  1  0.39374929  0.73479899  0.36727837  1
  H  H4  1  0.60625387  0.26519884  0.63271923  1
  H  H5  1  0.24049262  0.17770581  0.43842546  1
  H  H6  1  0.75951429  0.82229670  0.56157324  1
  H  H7  1  0.01821165  0.94786240  0.21893642  1
  H  H8  1  0.98178254  0.05214676  0.78106384  1
  H  H9  1  0.14338606  0.22429564  0.95183234  1
  H  H10  1  0.85661597  0.77571120  0.04816809  1
  H  H11  1  0.36162736  0.44144059  0.18146359  1
  H  H12  1  0.63838644  0.55856032  0.81853553  1
  H  H13  1  0.64022174  0.01669778  0.41800036  1
  H  H14  1  0.35977100  0.98329923  0.58199822  1
  H  H15  1  0.68070872  0.15985831  0.25151520  1
  H  H16  1  0.31928366  0.84013716  0.74848107  1
  H  H17  1  0.28899900  0.73346879  0.88934843  1
  H  H18  1  0.71099001  0.26652576  0.11065056  1
  H  H19  1  0.25740765  0.61220068  0.07267193  1
  H  H20  1  0.74258406  0.38779600  0.92732982  1
  C  C21  1  0.21247959  0.18364046  0.32908707  1
  C  C22  1  0.78752553  0.81636341  0.67091211  1
  C  C23  1  0.08952977  0.05547109  0.20573332  1
  C  C24  1  0.91046937  0.94453586  0.79426643  1
  C  C25  1  0.06237084  0.06641101  0.06601082  1
  C  C26  1  0.93762854  0.93359624  0.93398906  1
  C  C27  1  0.15942140  0.20872662  0.05705054  1
  C  C28  1  0.84058205  0.79127940  0.94294956  1
  C  C29  1  0.28058189  0.33172550  0.18518990  1
  C  C30  1  0.71942711  0.66827763  0.81480959  1
  C  C31  1  0.78632204  0.56565994  0.31805765  1
  C  C32  1  0.21368703  0.43434188  0.68194466  1
  C  C33  1  0.56613065  0.95680323  0.29963787  1
  C  C34  1  0.43386317  0.04319391  0.70036074  1
  C  C35  1  0.58985387  0.03603182  0.20412438  1
  C  C36  1  0.41013852  0.96396378  0.79587303  1
  C  C37  1  0.49072147  0.95951557  0.05228238  1
  C  C38  1  0.50926981  0.04047868  0.94771527  1
  C  C39  1  0.37210605  0.80216891  0.00505483  1
  C  C40  1  0.62788475  0.19782560  0.99494405  1
  C  C41  1  0.35401383  0.73225945  0.10779439  1
  C  C42  1  0.64597858  0.26773644  0.89220569  1
  S  S43  1  0.92619765  0.62184087  0.22980229  1
  S  S44  1  0.07380481  0.37816520  0.77019908  1
  N  N45  1  0.68332375  0.52441337  0.38227748  1
  N  N46  1  0.31668474  0.47558471  0.61772442  1
  N  N47  1  0.30670049  0.31897530  0.31853947  1
  N  N48  1  0.69330864  0.68102718  0.68145970  1
  N  N49  1  0.44816459  0.80770188  0.25329927  1
  N  N50  1  0.55183065  0.19229506  0.74670009  1
  O  O51  1  0.35536300  0.68767084  0.44109348  1
  O  O52  1  0.64464513  0.31232701  0.55890638  1
