data_NaH3C4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   8.13
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   98.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaH3C4O5
_chemical_formula_sum   'Na2 H6 C8 O10'
_cell_volume   275.02
_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
  Na  Na0  1  0.17  0.11  0.32  1.0
  Na  Na1  1  0.5  0.01  1.0  1.0
  H  H2  1  0.13  0.31  0.23  1.0
  H  H3  1  0.45  0.82  0.91  1.0
  H  H4  1  1.0  0.88  0.21  1.0
  H  H5  1  0.32  0.25  0.88  1.0
  H  H6  1  0.29  0.03  0.12  1.0
  H  H7  1  0.97  0.1  0.44  1.0
  C  C8  1  0.8  0.51  0.63  1.0
  C  C9  1  0.12  0.61  0.3  1.0
  C  C10  1  0.09  0.55  0.37  1.0
  C  C11  1  0.41  0.58  0.05  1.0
  C  C12  1  0.14  0.0  0.31  1.0
  C  C13  1  0.47  0.12  0.98  1.0
  C  C14  1  0.84  0.02  0.65  1.0
  C  C15  1  0.17  0.11  0.33  1.0
  O  O16  1  0.99  0.1  0.81  1.0
  O  O17  1  0.31  0.02  0.49  1.0
  O  O18  1  0.24  0.59  0.38  1.0
  O  O19  1  0.56  0.53  0.06  1.0
  O  O20  1  0.2  0.62  0.61  1.0
  O  O21  1  0.53  0.51  0.29  1.0
  O  O22  1  0.4  0.86  0.47  1.0
  O  O23  1  0.73  0.26  0.14  1.0
  O  O24  1  0.27  0.87  0.43  1.0
  O  O25  1  0.59  0.26  0.1  1.0

data_NaH3C4O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   8.13
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   98.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaH3C4O5
_chemical_formula_sum   'Na2 H6 C8 O10'
_cell_volume   275.02
_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
  Na  Na0  1  0.17  0.11  0.32  1.0
  Na  Na1  1  0.5  0.01  1.0  1.0
  H  H2  1  0.13  0.31  0.23  1.0
  H  H3  1  0.29  0.03  0.12  1.0
  H  H4  1  0.32  0.25  0.88  1.0
  H  H5  1  0.45  0.82  0.91  1.0
  H  H6  1  0.97  0.1  0.44  1.0
  H  H7  1  1.0  0.88  0.21  1.0
  C  C8  1  0.09  0.55  0.37  1.0
  C  C9  1  0.12  0.61  0.3  1.0
  C  C10  1  0.14  0.0  0.31  1.0
  C  C11  1  0.17  0.11  0.33  1.0
  C  C12  1  0.41  0.58  0.05  1.0
  C  C13  1  0.47  0.12  0.98  1.0
  C  C14  1  0.8  0.51  0.63  1.0
  C  C15  1  0.84  0.02  0.65  1.0
  O  O16  1  0.2  0.62  0.61  1.0
  O  O17  1  0.24  0.59  0.38  1.0
  O  O18  1  0.27  0.87  0.43  1.0
  O  O19  1  0.31  0.02  0.49  1.0
  O  O20  1  0.4  0.86  0.47  1.0
  O  O21  1  0.53  0.51  0.29  1.0
  O  O22  1  0.56  0.53  0.06  1.0
  O  O23  1  0.59  0.26  0.1  1.0
  O  O24  1  0.73  0.26  0.14  1.0
  O  O25  1  0.99  0.1  0.81  1.0

Na Na H H H H H H C C C C C C C C O O O O O O O O O O
Na Na H H H H H H C C C C C C C C O O O O O O O O O O 0 15 o o o 0 2 o o o 0 7 - o o 0 12 o o o 1 13 o o o 1 3 o - o 1 6 o o + 2 23 - o o 2 15 o o o 4 12 + + o 5 13 o o o 5 16 - o o 6 13 o o - 7 17 + o o 7 15 + o o 8 20 + o o 9 10 o o o 9 18 o o o 9 21 o o o 10 18 o o o 10 21 o o o 10 21 - o o 11 19 o o o 12 15 o o o 14 16 o o o 17 24 o - o 17 22 o - o 18 21 o o o 22 24 o o o 23 25 o o o 