data_[Fe1H12C2N10O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3801]
_cell_length_b [7.2390]
_cell_length_c [7.8530]
_cell_angle_alpha [75.5602]
_cell_angle_beta [72.9643]
_cell_angle_gamma [67.1929]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH12C2(N5O3)2]
_chemical_formula_sum '[Fe1 H12 C2 N10 O6]'
_cell_volume [315.8515]
_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  0.0000  0.0000  0.0000  1
  H  H1  2  0.1739  0.1979  0.1627  1
  H  H2  2  0.2392  0.2780  0.9513  1
  H  H3  2  0.2822  0.5160  0.6955  1
  H  H4  2  0.3296  0.6489  0.8885  1
  H  H5  2  0.4136  0.8383  0.8122  1
  H  H6  2  0.4749  0.6206  0.2445  1
  C  C7  2  0.1985  0.1257  0.5576  1
  N  N8  2  0.0221  0.1519  0.7065  1
  N  N9  2  0.1069  0.6775  0.5334  1
  N  N10  2  0.1195  0.2302  0.4073  1
  N  N11  2  0.1661  0.7238  0.3543  1
  N  N12  2  0.4230  0.0037  0.5733  1
  O  O13  2  0.1710  0.1812  0.0425  1
  O  O14  2  0.3273  0.7752  0.9219  1
  O  O15  2  0.3549  0.4474  0.8014  1
]