data_FeHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   7.41
_cell_length_c   7.88
_cell_angle_alpha   89.13
_cell_angle_beta   78.84
_cell_angle_gamma   78.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHO2
_chemical_formula_sum   'Fe4 H4 O8'
_cell_volume   173.44
_cell_formula_units_Z   4
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  0.56  0.67  0.24  1.0
  Fe  Fe1  1  0.47  0.61  0.17  1.0
  Fe  Fe2  1  0.03  0.54  0.66  1.0
  Fe  Fe3  1  0.06  0.23  0.15  1.0
  H  H4  1  0.29  0.53  0.48  1.0
  H  H5  1  0.04  0.96  0.85  1.0
  H  H6  1  0.58  0.83  0.85  1.0
  H  H7  1  0.52  0.02  0.6  1.0
  O  O8  1  0.97  0.48  0.33  1.0
  O  O9  1  0.0  0.49  0.27  1.0
  O  O10  1  0.52  0.02  0.93  1.0
  O  O11  1  0.57  0.8  0.83  1.0
  O  O12  1  0.57  0.78  0.6  1.0
  O  O13  1  0.51  0.13  0.15  1.0
  O  O14  1  0.02  0.38  0.1  1.0
  O  O15  1  0.03  0.47  0.56  1.0

data_FeHO2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   7.41
_cell_length_c   7.88
_cell_angle_alpha   89.13
_cell_angle_beta   78.84
_cell_angle_gamma   78.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHO2
_chemical_formula_sum   'Fe4 H4 O8'
_cell_volume   173.44
_cell_formula_units_Z   4
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  0.03  0.54  0.66  1.0
  Fe  Fe1  1  0.06  0.23  0.15  1.0
  Fe  Fe2  1  0.47  0.61  0.17  1.0
  Fe  Fe3  1  0.56  0.67  0.24  1.0
  H  H4  1  0.04  0.96  0.85  1.0
  H  H5  1  0.29  0.53  0.48  1.0
  H  H6  1  0.52  0.02  0.6  1.0
  H  H7  1  0.58  0.83  0.85  1.0
  O  O8  1  0.0  0.49  0.27  1.0
  O  O9  1  0.02  0.38  0.1  1.0
  O  O10  1  0.03  0.47  0.56  1.0
  O  O11  1  0.51  0.13  0.15  1.0
  O  O12  1  0.52  0.02  0.93  1.0
  O  O13  1  0.57  0.8  0.83  1.0
  O  O14  1  0.57  0.78  0.6  1.0
  O  O15  1  0.97  0.48  0.33  1.0

Fe Fe Fe Fe H H H H O O O O O O O O
Fe Fe Fe Fe H H H H O O O O O O O O 0 1 o o o 2 15 o o o 2 12 - o o 3 14 o o o 3 13 o o o 4 15 o o o 5 6 - o o 5 6 o o o 5 10 - + o 5 10 o + o 5 11 o o o 6 11 o o o 6 10 o + o 6 12 o o o 7 12 o - o 8 9 + o o 10 11 o - o 11 12 o o o 