# generated using pymatgen
data_FeH12C8(N2O)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45123175
_cell_length_b   6.89655625
_cell_length_c   8.79165847
_cell_angle_alpha   116.23306763
_cell_angle_beta   100.43863612
_cell_angle_gamma   98.21110805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH12C8(N2O)4
_chemical_formula_sum   'Fe1 H12 C8 N8 O4'
_cell_volume   333.86025974
_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  1.00176890  0.45591865  0.48423356  1
  H  H1  1  0.85268316  0.15225405  0.05515765  1
  H  H2  1  0.16288262  0.79936867  0.91618474  1
  H  H3  1  0.43833191  0.63422331  0.39652685  1
  H  H4  1  0.55261731  0.35380076  0.59384389  1
  H  H5  1  0.57709130  0.30437858  1.00191703  1
  H  H6  1  0.44722005  0.71513666  0.00161679  1
  H  H7  1  0.65530873  0.58072654  0.18504968  1
  H  H8  1  0.34875073  0.43731024  0.81808166  1
  H  H9  1  0.03246635  0.09798079  0.51570398  1
  H  H10  1  0.99550168  0.87429964  0.60085351  1
  H  H11  1  0.19841032  0.11976041  0.40226502  1
  H  H12  1  0.79142703  0.97341123  0.62360777  1
  C  C13  1  0.01320157  0.26587366  0.10241143  1
  C  C14  1  0.99728343  0.69752326  0.87388170  1
  C  C15  1  0.30977696  0.51097653  0.28035333  1
  C  C16  1  0.68782839  0.47254639  0.70594277  1
  C  C17  1  0.52790633  0.46094726  0.06370304  1
  C  C18  1  0.48376561  0.55212646  0.93537652  1
  C  C19  1  0.55141386  0.12784624  0.29140287  1
  C  C20  1  0.40893551  0.85963202  0.69088219  1
  N  N21  1  0.33232737  0.41328132  0.11676858  1
  N  N22  1  0.67406178  0.58364348  0.87163058  1
  N  N23  1  0.14502855  0.25973764  0.00173839  1
  N  N24  1  0.86947676  0.72419872  0.98022431  1
  N  N25  1  0.10799739  0.42173155  0.27489313  1
  N  N26  1  0.89217227  0.53934106  0.70391193  1
  N  N27  1  0.73013443  0.24356121  0.33072372  1
  N  N28  1  0.23149385  0.73283562  0.63289306  1
  O  O29  1  0.36975405  0.01507826  0.25573541  1
  O  O30  1  0.58627998  -0.01186910  0.74671237  1
  O  O31  1  0.14186682  0.20807163  0.50189265  1
  O  O32  1  0.88483389  0.92434336  0.54387395  1
