data_NaHCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   6.33
_cell_length_c   12.37
_cell_angle_alpha   94.5
_cell_angle_beta   91.13
_cell_angle_gamma   100.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHCO3
_chemical_formula_sum   'Na4 H4 C4 O12'
_cell_volume   295.11
_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
  Na  Na8  1  0.28  0.98  0.25  1.0
  Na  Na9  1  0.79  0.93  0.6  1.0
  Na  Na10  1  0.04  0.39  0.57  1.0
  Na  Na11  1  0.91  0.34  0.84  1.0
  H  H4  1  0.63  0.26  0.61  1.0
  H  H5  1  0.99  0.74  0.28  1.0
  H  H6  1  0.68  0.74  0.16  1.0
  H  H7  1  0.2  0.81  0.41  1.0
  C  C0  1  0.44  0.97  1.0  1.0
  C  C1  1  0.58  0.73  0.23  1.0
  C  C2  1  0.11  0.41  0.43  1.0
  C  C3  1  0.36  0.01  0.64  1.0
  O  O12  1  0.26  0.68  0.8  1.0
  O  O13  1  0.1  0.95  0.85  1.0
  O  O14  1  0.85  0.72  0.8  1.0
  O  O15  1  0.42  0.25  0.29  1.0
  O  O16  1  0.33  0.01  0.83  1.0
  O  O17  1  0.31  0.34  0.1  1.0
  O  O18  1  0.71  0.04  0.66  1.0
  O  O19  1  0.27  0.61  0.94  1.0
  O  O20  1  0.63  0.68  0.76  1.0
  O  O21  1  0.56  0.36  0.2  1.0
  O  O22  1  0.05  0.97  0.45  1.0
  O  O23  1  0.86  0.12  0.26  1.0

data_NaHCO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   6.33
_cell_length_c   12.37
_cell_angle_alpha   94.5
_cell_angle_beta   91.13
_cell_angle_gamma   100.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHCO3
_chemical_formula_sum   'Na4 H4 C4 O12'
_cell_volume   295.11
_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
  Na  Na0  1  0.04  0.39  0.57  1.0
  Na  Na1  1  0.28  0.98  0.25  1.0
  Na  Na2  1  0.79  0.93  0.6  1.0
  Na  Na3  1  0.91  0.34  0.84  1.0
  H  H4  1  0.2  0.81  0.41  1.0
  H  H5  1  0.63  0.26  0.61  1.0
  H  H6  1  0.68  0.74  0.16  1.0
  H  H7  1  0.99  0.74  0.28  1.0
  C  C8  1  0.11  0.41  0.43  1.0
  C  C9  1  0.36  0.01  0.64  1.0
  C  C10  1  0.44  0.97  1.0  1.0
  C  C11  1  0.58  0.73  0.23  1.0
  O  O12  1  0.05  0.97  0.45  1.0
  O  O13  1  0.1  0.95  0.85  1.0
  O  O14  1  0.26  0.68  0.8  1.0
  O  O15  1  0.27  0.61  0.94  1.0
  O  O16  1  0.31  0.34  0.1  1.0
  O  O17  1  0.33  0.01  0.83  1.0
  O  O18  1  0.42  0.25  0.29  1.0
  O  O19  1  0.56  0.36  0.2  1.0
  O  O20  1  0.63  0.68  0.76  1.0
  O  O21  1  0.71  0.04  0.66  1.0
  O  O22  1  0.85  0.72  0.8  1.0
  O  O23  1  0.86  0.12  0.26  1.0

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