# generated using pymatgen
data_CrH20C22S2(N3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22333852
_cell_length_b   8.89890138
_cell_length_c   10.01526742
_cell_angle_alpha   109.17158476
_cell_angle_beta   103.27308385
_cell_angle_gamma   97.56192840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrH20C22S2(N3O)2
_chemical_formula_sum   'Cr1 H20 C22 S2 N6 O2'
_cell_volume   576.63336824
_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  0.50000319  0.49999988  0.50000077  1
  H  H1  1  0.22911642  0.64584464  0.40473552  1
  H  H2  1  0.77088550  0.35415326  0.59526651  1
  H  H3  1  0.41148912  0.72568405  0.36297167  1
  H  H4  1  0.58851425  0.27431333  0.63702859  1
  H  H5  1  0.23487726  0.17857611  0.43886845  1
  H  H6  1  0.76512817  0.82142668  0.56113065  1
  H  H7  1  0.01721416  0.94847396  0.21994921  1
  H  H8  1  0.98277972  0.05153435  0.78005148  1
  H  H9  1  0.14331886  0.22512728  0.95262170  1
  H  H10  1  0.85668342  0.77487768  0.04737835  1
  H  H11  1  0.36417516  0.43939822  0.18109955  1
  H  H12  1  0.63583573  0.56060225  0.81889955  1
  H  H13  1  0.64013590  0.01463476  0.41813212  1
  H  H14  1  0.35985918  0.98536249  0.58186611  1
  H  H15  1  0.68208993  0.15744805  0.25062639  1
  H  H16  1  0.31790287  0.84254793  0.74937054  1
  H  H17  1  0.29033772  0.73402333  0.89081928  1
  H  H18  1  0.70965371  0.26597295  0.10917932  1
  H  H19  1  0.25410679  0.61380867  0.07406958  1
  H  H20  1  0.74588599  0.38618863  0.92593052  1
  C  C21  1  0.21022604  0.18348268  0.32917583  1
  C  C22  1  0.78977849  0.81652110  0.67082398  1
  C  C23  1  0.08840974  0.05564342  0.20609956  1
  C  C24  1  0.91158939  0.94436248  0.79390060  1
  C  C25  1  0.06209325  0.06626363  0.06608787  1
  C  C26  1  0.93790630  0.93374239  0.93391224  1
  C  C27  1  0.15964160  0.20867033  0.05742404  1
  C  C28  1  0.84036125  0.79133453  0.94257589  1
  C  C29  1  0.28166779  0.33042780  0.18497976  1
  C  C30  1  0.71833994  0.66957490  0.81501986  1
  C  C31  1  0.79301145  0.55934737  0.32085828  1
  C  C32  1  0.20699895  0.44065419  0.67914044  1
  C  C33  1  0.56599529  0.95553490  0.29997968  1
  C  C34  1  0.43399953  0.04446162  0.70001876  1
  C  C35  1  0.58950583  0.03477051  0.20411681  1
  C  C36  1  0.41048751  0.96522548  0.79588089  1
  C  C37  1  0.49049274  0.95938855  0.05256207  1
  C  C38  1  0.50950039  0.04060728  0.94743603  1
  C  C39  1  0.37157809  0.80292092  0.00638725  1
  C  C40  1  0.62841463  0.19707523  0.99361160  1
  C  C41  1  0.35260386  0.73253053  0.10901698  1
  C  C42  1  0.64738978  0.26746582  0.89098206  1
  S  S43  1  0.93459967  0.61818390  0.23531253  1
  S  S44  1  0.06540228  0.38181771  0.76468973  1
  N  N45  1  0.68823752  0.52010663  0.38514649  1
  N  N46  1  0.31177175  0.47989472  0.61485325  1
  N  N47  1  0.30758181  0.31793300  0.31874316  1
  N  N48  1  0.69242682  0.68206891  0.68125615  1
  N  N49  1  0.44853615  0.80640959  0.25420075  1
  N  N50  1  0.55145981  0.19358653  0.74579779  1
  O  O51  1  0.37328849  0.67309864  0.43620523  1
  O  O52  1  0.62671935  0.32690088  0.56379826  1
