data_FeH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   7.53
_cell_angle_alpha   107.82
_cell_angle_beta   107.82
_cell_angle_gamma   94.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH2SO5
_chemical_formula_sum   'Fe2 H4 S2 O10'
_cell_volume   175.96
_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  0.74  0.88  0.0  1.0
  Fe  Fe1  1  0.05  0.12  0.36  1.0
  H  H2  1  0.4  0.23  0.37  1.0
  H  H3  1  0.88  0.23  0.99  1.0
  H  H4  1  0.71  0.77  0.74  1.0
  H  H5  1  0.19  0.77  0.35  1.0
  S  S16  1  0.64  0.0  0.68  1.0
  S  S17  1  0.95  1.0  0.04  1.0
  O  O6  1  0.25  0.84  0.63  1.0
  O  O7  1  0.07  0.87  0.09  1.0
  O  O8  1  0.64  0.79  0.68  1.0
  O  O9  1  0.21  0.87  0.27  1.0
  O  O10  1  0.04  0.84  0.73  1.0
  O  O11  1  0.55  0.16  0.99  1.0
  O  O12  1  0.38  0.13  0.45  1.0
  O  O13  1  0.95  0.21  0.04  1.0
  O  O14  1  0.52  0.13  0.64  1.0
  O  O15  1  0.35  0.16  0.1  1.0

data_FeH2SO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   7.53
_cell_angle_alpha   107.82
_cell_angle_beta   107.82
_cell_angle_gamma   94.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeH2SO5
_chemical_formula_sum   'Fe2 H4 S2 O10'
_cell_volume   175.96
_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  0.05  0.12  0.36  1.0
  Fe  Fe1  1  0.74  0.88  0.0  1.0
  H  H2  1  0.19  0.77  0.35  1.0
  H  H3  1  0.4  0.23  0.37  1.0
  H  H4  1  0.71  0.77  0.74  1.0
  H  H5  1  0.88  0.23  0.99  1.0
  S  S6  1  0.64  0.0  0.68  1.0
  S  S7  1  0.95  1.0  0.04  1.0
  O  O8  1  0.04  0.84  0.73  1.0
  O  O9  1  0.07  0.87  0.09  1.0
  O  O10  1  0.21  0.87  0.27  1.0
  O  O11  1  0.25  0.84  0.63  1.0
  O  O12  1  0.35  0.16  0.1  1.0
  O  O13  1  0.38  0.13  0.45  1.0
  O  O14  1  0.52  0.13  0.64  1.0
  O  O15  1  0.55  0.16  0.99  1.0
  O  O16  1  0.64  0.79  0.68  1.0
  O  O17  1  0.95  0.21  0.04  1.0

Fe Fe H H H H S S O O O O O O O O O O
Fe Fe H H H H S S O O O O O O O O O O 0 7 o o o 0 13 o + - 1 11 o - o 1 5 o - o 1 2 o o o 1 14 o o o 2 14 o o o 3 15 o o + 3 13 o o o 4 10 o o o 4 12 + o o 5 11 o o o 6 16 o o o 6 10 o - o 7 15 o + o 7 9 + o o 8 12 o o o 13 17 o o + 