data_NdHSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   12.37
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   111.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdHSO5
_chemical_formula_sum   'Nd4 H4 S4 O20'
_cell_volume   358.46
_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
  Nd  Nd4  1  0.99  0.98  0.28  1.0
  Nd  Nd5  1  0.2  0.8  0.97  1.0
  Nd  Nd6  1  0.73  0.57  0.54  1.0
  Nd  Nd7  1  0.94  0.39  0.23  1.0
  H  H0  1  0.23  0.22  0.18  1.0
  H  H1  1  0.97  0.41  0.07  1.0
  H  H2  1  0.97  0.96  0.44  1.0
  H  H3  1  0.71  0.14  0.32  1.0
  S  S28  1  0.14  0.56  0.74  1.0
  S  S29  1  0.06  0.38  0.52  1.0
  S  S30  1  0.88  0.99  0.99  1.0
  S  S31  1  0.8  0.8  0.77  1.0
  O  O8  1  0.16  0.27  0.26  1.0
  O  O9  1  0.22  0.54  0.32  1.0
  O  O10  1  0.73  0.08  0.41  1.0
  O  O11  1  0.78  0.33  0.2  1.0
  O  O12  1  0.8  1.0  0.39  1.0
  O  O13  1  0.39  0.18  0.86  1.0
  O  O14  1  0.41  0.15  0.05  1.0
  O  O15  1  0.47  0.26  0.85  1.0
  O  O16  1  0.98  0.36  0.93  1.0
  O  O17  1  0.03  0.09  0.99  1.0
  O  O18  1  0.9  0.28  0.51  1.0
  O  O19  1  0.96  0.01  0.58  1.0
  O  O20  1  0.47  0.1  0.66  1.0
  O  O21  1  0.52  0.22  0.46  1.0
  O  O22  1  0.54  0.19  0.65  1.0
  O  O23  1  0.13  0.37  0.12  1.0
  O  O24  1  0.15  0.04  0.3  1.0
  O  O25  1  0.21  0.29  0.1  1.0
  O  O26  1  0.72  0.83  0.18  1.0
  O  O27  1  0.77  0.1  0.25  1.0

data_NdHSO5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   6.79
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.56
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdHSO5
_chemical_formula_sum   'Nd4 H4 S4 O20'
_cell_volume   358.46
_cell_formula_units_Z   4
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
  Nd  Nd0  2  0.0  0.03  0.8  1.0
  Nd  Nd1  2  0.48  0.72  0.61  1.0
  H  H2  2  0.18  0.18  0.78  1.0
  H  H3  2  0.33  0.07  0.96  1.0
  S  S4  2  0.17  0.26  0.2  1.0
  S  S5  2  0.31  0.48  0.38  1.0
  O  O6  2  0.09  0.59  0.08  1.0
  O  O7  2  0.14  0.95  0.15  1.0
  O  O8  2  0.18  0.93  0.64  1.0
  O  O9  2  0.18  0.61  1.0  1.0
  O  O10  2  0.19  0.99  0.91  1.0
  O  O11  2  0.3  0.14  0.81  1.0
  O  O12  2  0.32  0.26  0.1  1.0
  O  O13  2  0.33  0.32  0.83  1.0
  O  O14  2  0.35  0.8  0.96  1.0
  O  O15  2  0.39  0.15  0.9  1.0

Nd Nd Nd Nd H H H H S S S S O O O O O O O O O O O O O O O O O O O O
Nd Nd Nd Nd H H H H S S S S O O O O O O O O O O O O O O O O O O O O 0 6 o o o 0 28 + + o 0 30 o o o 1 11 - o o 1 30 o o + 2 8 + o o 2 13 o o o 3 15 o o o 3 5 o o o 3 13 + o o 4 29 o o o 4 12 o o o 5 27 + o o 5 13 + o o 5 20 o o - 6 16 o o o 6 23 o + o 6 30 o o o 7 31 o o o 7 14 o o o 9 22 - o o 9 13 o o o 10 21 + + o 10 30 o o + 13 27 o o o 14 16 o - o 16 23 o + o 16 30 o o o 17 19 o o o 17 18 o o + 20 27 + o + 24 26 o o o 25 26 o o o 27 29 o o o 