data_NdH6C5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   7.64
_cell_length_c   8.08
_cell_angle_alpha   101.07
_cell_angle_beta   103.53
_cell_angle_gamma   102.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdH6C5O7
_chemical_formula_sum   'Nd2 H12 C10 O14'
_cell_volume   386.58
_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
  Nd  Nd0  1  0.58  0.28  0.19  1.0
  Nd  Nd1  1  0.7  0.17  0.4  1.0
  H  H2  1  0.69  0.14  0.17  1.0
  H  H3  1  0.59  0.32  0.42  1.0
  H  H4  1  0.13  0.02  0.68  1.0
  H  H5  1  0.15  0.43  0.92  1.0
  H  H6  1  0.85  0.85  1.0  1.0
  H  H7  1  0.43  0.61  0.6  1.0
  H  H8  1  0.04  0.21  0.91  1.0
  H  H9  1  0.23  0.25  0.69  1.0
  H  H10  1  0.91  0.88  0.2  1.0
  H  H11  1  0.37  0.57  0.39  1.0
  H  H12  1  0.91  0.56  0.34  1.0
  H  H13  1  0.37  0.9  0.26  1.0
  C  C14  1  0.63  0.8  0.65  1.0
  C  C15  1  0.65  0.66  0.95  1.0
  C  C16  1  0.52  0.99  0.85  1.0
  C  C17  1  0.76  0.47  0.75  1.0
  C  C18  1  0.5  0.88  0.01  1.0
  C  C19  1  0.78  0.57  0.59  1.0
  C  C20  1  0.61  0.49  0.88  1.0
  C  C21  1  0.66  0.96  0.72  1.0
  C  C22  1  0.34  0.48  0.62  1.0
  C  C23  1  0.94  0.98  0.97  1.0
  O  O24  1  0.06  0.61  0.51  1.0
  O  O25  1  0.21  0.84  0.09  1.0
  O  O26  1  0.9  0.48  0.01  1.0
  O  O27  1  0.37  0.98  0.59  1.0
  O  O28  1  0.22  0.64  0.07  1.0
  O  O29  1  0.05  0.81  0.52  1.0
  O  O30  1  0.14  0.08  0.5  1.0
  O  O31  1  0.14  0.38  0.1  1.0
  O  O32  1  0.27  0.49  0.81  1.0
  O  O33  1  0.01  0.96  0.78  1.0
  O  O34  1  0.91  0.38  0.45  1.0
  O  O35  1  0.37  0.08  0.15  1.0
  O  O36  1  0.86  0.02  0.64  1.0
  O  O37  1  0.42  0.44  0.96  1.0

data_NdH6C5O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.82
_cell_length_b   7.64
_cell_length_c   8.08
_cell_angle_alpha   101.07
_cell_angle_beta   103.53
_cell_angle_gamma   102.48
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdH6C5O7
_chemical_formula_sum   'Nd2 H12 C10 O14'
_cell_volume   386.58
_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
  Nd  Nd0  2  0.44  0.06  0.89  1.0
  H  H1  2  0.01  0.2  0.62  1.0
  H  H2  2  0.1  0.02  0.39  1.0
  H  H3  2  0.23  0.67  0.96  1.0
  H  H4  2  0.23  0.34  0.1  1.0
  H  H5  2  0.29  0.38  0.3  1.0
  H  H6  2  0.45  0.09  0.12  1.0
  C  C7  2  0.2  0.25  0.32  1.0
  C  C8  2  0.36  0.65  0.71  1.0
  C  C9  2  0.38  0.76  0.55  1.0
  C  C10  2  0.47  0.26  0.58  1.0
  C  C11  2  0.49  0.57  0.35  1.0
  O  O12  2  0.0  0.85  0.2  1.0
  O  O13  2  0.08  0.62  0.79  1.0
  O  O14  2  0.08  0.42  0.77  1.0
  O  O15  2  0.13  0.26  0.52  1.0
  O  O16  2  0.23  0.85  0.85  1.0
  O  O17  2  0.23  0.75  0.29  1.0
  O  O18  2  0.28  0.21  0.66  1.0

Nd Nd H H H H H H H H H H H H C C C C C C C C C C O O O O O O O O O O O O O O
Nd Nd H H H H H H H H H H H H C C C C C C C C C C O O O O O O O O O O O O O O 0 35 o o o 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 1 34 o o o 2 18 o - o 2 35 o o o 3 19 o o o 3 34 o o o 4 29 o - o 4 33 o - o 4 36 - o o 4 30 o o o 4 9 o o o 4 27 o - o 5 8 o o o 5 31 o o + 5 37 o o o 5 32 o o o 5 28 o o + 5 26 - o + 6 23 o o o 6 10 o o + 7 22 o o o 7 11 o o o 8 23 - - o 8 33 o - o 8 31 o o + 9 30 o o o 9 32 o o o 9 22 o o o 12 24 + o o 12 34 o o o 13 25 o o o 13 35 o + o 14 21 o o o 15 20 o o o 16 21 o o o 16 18 o o + 16 27 o o o 17 19 o o o 17 20 o o o 17 26 o o + 18 25 o o o 18 35 o + o 19 34 o o o 19 24 + o o 20 26 o o + 20 37 o o o 21 27 o o o 21 36 o + o 24 34 - o o 24 29 o o o 25 28 o o o 25 35 o + o 26 31 + o o 26 28 + o o 27 29 o o o 27 30 o + o 32 37 o o o 33 36 - + o 