data_Na2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CoO3
_chemical_formula_sum   'Na8 Co4 O12'
_cell_volume   330.98
_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  0.81  0.38  0.28  1.0
  Na  Na1  1  0.81  0.83  0.53  1.0
  Na  Na2  1  0.81  0.4  0.89  1.0
  Na  Na3  1  0.81  0.84  0.64  1.0
  Na  Na4  1  0.81  0.16  0.66  1.0
  Na  Na5  1  0.81  0.6  0.41  1.0
  Na  Na6  1  0.81  0.62  0.01  1.0
  Na  Na7  1  0.81  0.17  0.76  1.0
  Co  Co8  1  0.81  0.56  0.5  1.0
  Co  Co9  1  0.81  0.66  0.85  1.0
  Co  Co10  1  0.81  0.34  0.44  1.0
  Co  Co11  1  0.81  0.44  0.79  1.0
  O  O12  1  0.21  0.98  0.47  1.0
  O  O13  1  0.81  0.52  0.97  1.0
  O  O14  1  0.81  0.83  0.73  1.0
  O  O15  1  0.81  0.7  0.32  1.0
  O  O16  1  0.81  0.39  0.08  1.0
  O  O17  1  0.4  0.98  0.47  1.0
  O  O18  1  0.21  0.02  0.82  1.0
  O  O19  1  0.81  0.3  0.97  1.0
  O  O20  1  0.81  0.17  0.57  1.0
  O  O21  1  0.81  0.61  0.22  1.0
  O  O22  1  0.81  0.48  0.32  1.0
  O  O23  1  0.4  0.02  0.82  1.0

data_Na2CoO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.61
_cell_length_b   5.93
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.25
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Na2CoO3
_chemical_formula_sum   'Na8 Co4 O12'
_cell_volume   330.98
_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
  Na  Na0  2  0.16  0.66  0.49  1.0
  Na  Na1  2  0.17  0.67  0.39  1.0
  Na  Na2  2  0.38  0.88  0.86  1.0
  Na  Na3  2  0.4  0.9  0.26  1.0
  Co  Co4  2  0.34  0.84  0.71  1.0
  Co  Co5  2  0.44  0.94  0.35  1.0
  O  O6  2  0.02  0.12  0.32  1.0
  O  O7  2  0.02  0.92  0.32  1.0
  O  O8  2  0.17  0.67  0.58  1.0
  O  O9  2  0.3  0.8  0.18  1.0
  O  O10  2  0.39  0.89  0.07  1.0
  O  O11  2  0.48  0.98  0.82  1.0

Na Na Na Na Na Na Na Na Co Co Co Co O O O O O O O O O O O O
Na Na Na Na Na Na Na Na Co Co Co Co O O O O O O O O O O O O 0 22 o o o 0 10 o o o 0 21 o o o 1 3 o o o 2 11 o o o 2 13 o o o 2 19 o o o 2 9 o o o 3 14 o o o 4 20 o o o 4 7 o o o 5 15 o o o 5 22 o o o 5 8 o o o 5 10 o o o 6 13 o o - 6 9 o o - 6 16 o o o 8 10 o o o 9 14 o o o 9 11 o o o 9 13 o o o 10 22 o o o 10 20 o o o 12 17 o o o 13 16 o o + 13 19 o o o 15 21 o o o 15 22 o o o 16 19 o o - 18 23 o o o 21 22 o o o 
Na2CoO3 crystallizes in the triclinic P-1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one Co(2), one O(2), and two equivalent O(5) atoms. The Na(1)-Co(2) bond length is 1.80 Å. The Na(1)-O(2) bond length is 0.72 Å. There is one shorter (1.54 Å) and one longer (2.34 Å) Na(1)-O(5) bond length. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one Na(4), one Co(1), one O(1), and one O(3) atom. The Na(2)-Na(4) bond length is 1.16 Å. The Na(2)-Co(1) bond length is 1.62 Å. The Na(2)-O(1) bond length is 2.15 Å. The Na(2)-O(3) bond length is 2.10 Å. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), one O(1), one O(2), and one O(4) atom. The Na(3)-Co(1) bond length is 1.08 Å. The Na(3)-Co(2) bond length is 1.62 Å. The Na(3)-O(1) bond length is 2.31 Å. The Na(3)-O(2) bond length is 1.22 Å. The Na(3)-O(4) bond length is 1.10 Å. In the fourth Na site, Na(4) is bonded in a single-bond geometry to one Na(2) and one O(3) atom. The Na(4)-O(3) bond length is 1.01 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Na(2), one Na(3), one Co(2), and one O(1) atom. The Co(1)-Co(2) bond length is 1.47 Å. The Co(1)-O(1) bond length is 2.34 Å. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), one Co(1), one O(2), one O(3), and one O(6) atom. The Co(2)-O(2) bond length is 1.57 Å. The Co(2)-O(3) bond length is 1.74 Å. The Co(2)-O(6) bond length is 2.17 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Co(1), and one O(6) atom. The O(1)-O(6) bond length is 1.15 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), and one Co(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(2), one Na(4), and one Co(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Na(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Na(1) atoms. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one O(1) atom.