data_FeH5CN(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   6.91
_cell_angle_alpha   99.3
_cell_angle_beta   99.3
_cell_angle_gamma   108.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH5CN(ClO)2
_chemical_formula_sum   'Fe2 H10 C2 N2 Cl4 O4'
_cell_volume   314.6
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.05  0.0  0.32  1.0
  H  H2  1  0.71  0.01  0.98  1.0
  H  H3  1  0.67  0.99  0.66  1.0
  H  H4  1  0.54  0.64  0.12  1.0
  H  H5  1  0.89  0.64  0.84  1.0
  H  H6  1  0.84  0.36  0.52  1.0
  H  H7  1  0.49  0.36  0.8  1.0
  H  H8  1  0.56  0.42  0.82  1.0
  H  H9  1  0.87  0.42  0.13  1.0
  H  H10  1  0.82  0.58  0.82  1.0
  H  H11  1  0.51  0.58  0.5  1.0
  C  C12  1  0.71  0.12  0.98  1.0
  C  C13  1  0.67  0.88  0.66  1.0
  N  N14  1  0.71  0.02  0.98  1.0
  N  N15  1  0.67  0.98  0.66  1.0
  Cl  Cl16  1  0.29  0.48  0.46  1.0
  Cl  Cl17  1  0.14  0.48  0.49  1.0
  Cl  Cl18  1  0.09  0.52  0.17  1.0
  Cl  Cl19  1  0.24  0.52  0.14  1.0
  O  O20  1  0.36  0.68  0.06  1.0
  O  O21  1  0.07  0.68  0.9  1.0
  O  O22  1  0.02  0.32  0.58  1.0
  O  O23  1  0.31  0.32  0.74  1.0

data_FeH5CN(ClO)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.91
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   108.21
_cell_angle_beta   99.3
_cell_angle_gamma   99.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH5CN(ClO)2
_chemical_formula_sum   'Fe2 H10 C2 N2 Cl4 O4'
_cell_volume   314.6
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.32  0.05  0.0  1.0
  H  H2  1  0.12  0.54  0.64  1.0
  H  H3  1  0.13  0.87  0.42  1.0
  H  H4  1  0.5  0.51  0.58  1.0
  H  H5  1  0.52  0.84  0.36  1.0
  H  H6  1  0.66  0.67  0.99  1.0
  H  H7  1  0.8  0.49  0.36  1.0
  H  H8  1  0.82  0.82  0.58  1.0
  H  H9  1  0.82  0.56  0.42  1.0
  H  H10  1  0.84  0.89  0.64  1.0
  H  H11  1  0.98  0.71  0.01  1.0
  C  C12  1  0.66  0.67  0.88  1.0
  C  C13  1  0.98  0.71  0.12  1.0
  N  N14  1  0.66  0.67  0.98  1.0
  N  N15  1  0.98  0.71  0.02  1.0
  Cl  Cl16  1  0.14  0.24  0.52  1.0
  Cl  Cl17  1  0.17  0.09  0.52  1.0
  Cl  Cl18  1  0.46  0.29  0.48  1.0
  Cl  Cl19  1  0.49  0.14  0.48  1.0
  O  O20  1  0.06  0.36  0.68  1.0
  O  O21  1  0.58  0.02  0.32  1.0
  O  O22  1  0.74  0.31  0.32  1.0
  O  O23  1  0.9  0.07  0.68  1.0

Fe Fe H H H H H H H H H H C C N N Cl Cl Cl Cl O O O O