data_FeH6(C3O)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.02
_cell_length_b   12.02
_cell_length_c   4.63
_cell_angle_alpha   91.48
_cell_angle_beta   91.48
_cell_angle_gamma   55.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH6(C3O)4
_chemical_formula_sum   'Fe2 H12 C24 O8'
_cell_volume   552.98
_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  0.6  0.77  0.16  1.0
  Fe  Fe1  1  0.53  0.23  0.47  1.0
  H  H2  1  0.67  0.04  0.32  1.0
  H  H3  1  0.39  0.04  0.62  1.0
  H  H4  1  0.46  0.96  0.31  1.0
  H  H5  1  0.74  0.96  0.01  1.0
  H  H6  1  0.1  0.41  0.96  1.0
  H  H7  1  0.96  0.41  0.99  1.0
  H  H8  1  0.03  0.59  0.67  1.0
  H  H9  1  0.17  0.59  0.64  1.0
  H  H10  1  0.17  0.77  0.41  1.0
  H  H11  1  0.03  0.77  0.91  1.0
  H  H12  1  0.96  0.23  0.22  1.0
  H  H13  1  0.1  0.23  0.72  1.0
  C  C14  1  0.74  0.71  0.23  1.0
  C  C15  1  0.32  0.71  0.72  1.0
  C  C16  1  0.38  0.29  0.41  1.0
  C  C17  1  0.81  0.29  0.91  1.0
  C  C18  1  0.47  0.34  0.65  1.0
  C  C19  1  0.59  0.34  0.3  1.0
  C  C20  1  0.66  0.66  0.98  1.0
  C  C21  1  0.54  0.66  0.34  1.0
  C  C22  1  0.03  0.56  0.06  1.0
  C  C23  1  0.03  0.56  0.89  1.0
  C  C24  1  0.1  0.44  0.57  1.0
  C  C25  1  0.1  0.44  0.74  1.0
  C  C26  1  0.44  0.47  0.41  1.0
  C  C27  1  0.62  0.47  0.54  1.0
  C  C28  1  0.69  0.53  0.23  1.0
  C  C29  1  0.51  0.53  0.09  1.0
  C  C30  1  0.59  0.81  0.33  1.0
  C  C31  1  0.47  0.81  0.62  1.0
  C  C32  1  0.54  0.19  0.3  1.0
  C  C33  1  0.66  0.19  0.02  1.0
  C  C34  1  0.67  0.69  0.58  1.0
  C  C35  1  0.39  0.69  0.37  1.0
  C  C36  1  0.45  0.31  0.05  1.0
  C  C37  1  0.74  0.31  0.27  1.0
  O  O38  1  0.2  0.76  0.99  1.0
  O  O39  1  0.86  0.76  0.96  1.0
  O  O40  1  0.93  0.24  0.64  1.0
  O  O41  1  0.27  0.24  0.67  1.0
  O  O42  1  0.28  0.05  0.13  1.0
  O  O43  1  0.91  0.05  0.19  1.0
  O  O44  1  0.85  0.95  0.5  1.0
  O  O45  1  0.21  0.95  0.45  1.0

data_FeH6(C3O)4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.63
_cell_length_b   11.23
_cell_length_c   12.02
_cell_angle_alpha   117.84
_cell_angle_beta   91.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeH6(C3O)4
_chemical_formula_sum   'Fe2 H12 C24 O8'
_cell_volume   552.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.34  0.77  0.8  1.0
  H  H1  2  0.09  0.77  0.23  1.0
  H  H2  2  0.14  0.41  0.94  1.0
  H  H3  2  0.17  0.41  0.81  1.0
  H  H4  2  0.19  0.96  0.13  1.0
  H  H5  2  0.41  0.23  0.63  1.0
  H  H6  2  0.49  0.96  0.85  1.0
  C  C7  2  0.07  0.56  0.02  1.0
  C  C8  2  0.09  0.29  0.54  1.0
  C  C9  2  0.16  0.66  0.75  1.0
  C  C10  2  0.2  0.19  0.29  1.0
  C  C11  2  0.23  0.31  0.2  1.0
  C  C12  2  0.24  0.56  0.02  1.0
  C  C13  2  0.27  0.53  0.47  1.0
  C  C14  2  0.41  0.53  0.65  1.0
  C  C15  2  0.41  0.71  0.89  1.0
  C  C16  2  0.45  0.31  0.49  1.0
  C  C17  2  0.48  0.34  0.37  1.0
  C  C18  2  0.48  0.19  0.17  1.0
  O  O19  2  0.14  0.76  0.06  1.0
  O  O20  2  0.17  0.76  0.4  1.0
  O  O21  2  0.31  0.05  0.76  1.0
  O  O22  2  0.37  0.05  0.4  1.0

Fe Fe H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C O O O O O O O O