data_Na6CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6CuO4
_chemical_formula_sum   'Na12 Cu2 O8'
_cell_volume   303.31
_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  0.95  0.95  0.67  1.0
  Na  Na1  1  0.59  0.95  0.67  1.0
  Na  Na2  1  0.77  0.0  0.14  1.0
  Na  Na3  1  0.77  0.0  0.81  1.0
  Na  Na4  1  0.95  0.59  0.67  1.0
  Na  Na5  1  0.59  0.59  0.67  1.0
  Na  Na6  1  0.18  0.18  0.0  1.0
  Na  Na7  1  0.35  0.18  0.0  1.0
  Na  Na8  1  0.0  0.77  0.53  1.0
  Na  Na9  1  0.0  0.77  0.21  1.0
  Na  Na10  1  0.18  0.35  0.0  1.0
  Na  Na11  1  0.35  0.35  0.0  1.0
  Cu  Cu12  1  0.0  0.0  0.0  1.0
  Cu  Cu13  1  0.77  0.77  0.67  1.0
  O  O14  1  0.77  0.64  0.55  1.0
  O  O15  1  0.88  0.0  0.88  1.0
  O  O16  1  0.66  0.0  0.88  1.0
  O  O17  1  0.77  0.89  0.55  1.0
  O  O18  1  0.0  0.88  0.47  1.0
  O  O19  1  0.89  0.77  0.79  1.0
  O  O20  1  0.64  0.77  0.79  1.0
  O  O21  1  0.0  0.66  0.47  1.0

data_Na6CuO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   7.53
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6CuO4
_chemical_formula_sum   'Na12 Cu2 O8'
_cell_volume   303.31
_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  -0.0  0.18  0.35  1.0
  Na  Na1  1  -0.0  0.35  0.35  1.0
  Na  Na2  1  -0.0  0.18  0.18  1.0
  Na  Na3  1  -0.0  0.35  0.18  1.0
  Na  Na4  1  0.14  0.77  0.0  1.0
  Na  Na5  1  0.21  0.0  0.77  1.0
  Na  Na6  1  0.53  0.0  0.77  1.0
  Na  Na7  1  0.67  0.59  0.59  1.0
  Na  Na8  1  0.67  0.59  0.95  1.0
  Na  Na9  1  0.67  0.95  0.59  1.0
  Na  Na10  1  0.67  0.95  0.95  1.0
  Na  Na11  1  0.81  0.77  0.0  1.0
  Cu  Cu12  1  0.0  0.0  0.0  1.0
  Cu  Cu13  1  0.67  0.77  0.77  1.0
  O  O14  1  0.47  0.0  0.66  1.0
  O  O15  1  0.47  0.0  0.88  1.0
  O  O16  1  0.55  0.77  0.64  1.0
  O  O17  1  0.55  0.77  0.89  1.0
  O  O18  1  0.79  0.64  0.77  1.0
  O  O19  1  0.79  0.89  0.77  1.0
  O  O20  1  0.88  0.66  0.0  1.0
  O  O21  1  0.88  0.88  0.0  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Cu Cu O O O O O O O O
Na Na Na Na Na Na Na Na Na Na Na Na Cu Cu O O O O O O O O 0 17 o o o 0 19 o o o 0 15 o + o 0 3 o + o 0 18 + o o 0 8 + o o 1 17 o o o 1 20 o o o 1 16 o + o 1 3 o + o 2 16 o o - 2 12 + o o 2 15 o o - 2 3 o o - 3 16 o o o 3 15 o o o 4 14 o o o 4 19 o o o 4 21 + o o 4 8 + o o 5 14 o o o 5 20 o o o 6 10 o o o 6 7 o o o 7 11 o o o 8 21 o o o 8 18 o o o 8 9 o o o 9 21 o o o 9 18 o o o 10 11 o o o 12 15 - o - 13 20 o o o 13 14 o o o 13 17 o o o 13 19 o o o 
Na6CuO4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(6) atom. The Na(1)-O(2) bond length is 1.30 Å. The Na(1)-O(4) bond length is 1.55 Å. The Na(1)-O(5) bond length is 1.30 Å. The Na(1)-O(6) bond length is 1.55 Å. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(7) atom. The Na(2)-O(3) bond length is 1.30 Å. The Na(2)-O(4) bond length is 1.55 Å. The Na(2)-O(7) bond length is 1.55 Å. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. The Na(3)-O(2) bond length is 1.60 Å. The Na(3)-O(3) bond length is 1.60 Å. The Na(3)-O(4) bond length is 2.37 Å. In the fourth Na site, Na(4) is bonded in a 2-coordinate geometry to one O(2) and one O(3) atom. The Na(4)-O(2) bond length is 0.90 Å. The Na(4)-O(3) bond length is 0.90 Å. In the fifth Na site, Na(5) is bonded in a distorted T-shaped geometry to one O(1), one O(6), and one O(8) atom. The Na(5)-O(1) bond length is 1.55 Å. The Na(5)-O(6) bond length is 1.55 Å. The Na(5)-O(8) bond length is 1.30 Å. In the sixth Na site, Na(6) is bonded in a 2-coordinate geometry to one Na(12), one O(1), and one O(7) atom. The Na(6)-Na(12) bond length is 3.04 Å. The Na(6)-O(1) bond length is 1.55 Å. The Na(6)-O(7) bond length is 1.55 Å. In the seventh Na site, Na(7) is bonded in a distorted single-bond geometry to one Na(11), one Na(8), and one Cu(1) atom. The Na(7)-Na(11) bond length is 1.31 Å. The Na(7)-Na(8) bond length is 1.31 Å. The Na(7)-Cu(1) bond length is 1.91 Å. In the eighth Na site, Na(8) is bonded in a 3-coordinate geometry to one Na(12), one Na(7), and one O(3) atom. The Na(8)-Na(12) bond length is 1.31 Å. The Na(8)-O(3) bond length is 2.73 Å. In the ninth Na site, Na(9) is bonded in a 2-coordinate geometry to one O(5) and one O(8) atom. The Na(9)-O(5) bond length is 0.90 Å. The Na(9)-O(8) bond length is 0.90 Å. In the tenth Na site, Na(10) is bonded in a 4-coordinate geometry to one Cu(1), one O(5), one O(6), and one O(8) atom. The Na(10)-Cu(1) bond length is 2.08 Å. The Na(10)-O(5) bond length is 1.60 Å. The Na(10)-O(6) bond length is 2.37 Å. The Na(10)-O(8) bond length is 1.60 Å. In the eleventh Na site, Na(11) is bonded in a distorted L-shaped geometry to one Na(12) and one Na(7) atom. The Na(11)-Na(12) bond length is 1.31 Å. In the twelfth Na site, Na(12) is bonded in a distorted L-shaped geometry to one Na(11), one Na(6), and one Na(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Na(10), one Na(7), and one O(2) atom. The Cu(1)-O(2) bond length is 1.14 Å. In the second Cu site, Cu(2) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(6), and one O(7) atom. The Cu(2)-O(1) bond length is 1.14 Å. The Cu(2)-O(4) bond length is 1.14 Å. The Cu(2)-O(6) bond length is 1.14 Å. The Cu(2)-O(7) bond length is 1.14 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(5), one Na(6), and one Cu(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Na(4), and one Cu(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(2), one Na(3), one Na(4), and one Na(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), one Na(3), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Na(1), one Na(10), and one Na(9) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Na(1), one Na(10), one Na(5), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Na(2), one Na(6), and one Cu(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(10), one Na(5), and one Na(9) atom.