data_Na3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92
_cell_length_b   10.39
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3FeO4
_chemical_formula_sum   'Na24 Fe8 O32'
_cell_volume   929.28
_cell_formula_units_Z   8
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  0.36  0.0  0.29  1.0
  Na  Na1  1  0.36  0.19  0.3  1.0
  Na  Na2  1  0.07  0.9  0.4  1.0
  Na  Na3  1  0.07  0.68  0.38  1.0
  Na  Na4  1  0.91  0.92  0.31  1.0
  Na  Na5  1  0.91  0.28  0.32  1.0
  Na  Na6  1  0.55  0.11  0.31  1.0
  Na  Na7  1  0.55  0.47  0.32  1.0
  Na  Na8  1  0.39  0.71  0.4  1.0
  Na  Na9  1  0.39  0.49  0.38  1.0
  Na  Na10  1  0.1  0.39  0.3  1.0
  Na  Na11  1  0.1  0.2  0.29  1.0
  Na  Na12  1  0.82  0.19  0.74  1.0
  Na  Na13  1  0.82  0.0  0.72  1.0
  Na  Na14  1  0.53  0.68  0.63  1.0
  Na  Na15  1  0.53  0.9  0.65  1.0
  Na  Na16  1  0.37  0.92  0.7  1.0
  Na  Na17  1  0.37  0.28  0.72  1.0
  Na  Na18  1  0.01  0.11  0.7  1.0
  Na  Na19  1  0.01  0.47  0.72  1.0
  Na  Na20  1  0.85  0.71  0.65  1.0
  Na  Na21  1  0.85  0.49  0.63  1.0
  Na  Na22  1  0.56  0.39  0.74  1.0
  Na  Na23  1  0.56  0.2  0.72  1.0
  Fe  Fe24  1  0.85  0.97  0.06  1.0
  Fe  Fe25  1  0.85  0.22  0.05  1.0
  Fe  Fe26  1  0.61  0.17  0.06  1.0
  Fe  Fe27  1  0.61  0.42  0.05  1.0
  Fe  Fe28  1  0.31  0.97  0.98  1.0
  Fe  Fe29  1  0.31  0.22  0.97  1.0
  Fe  Fe30  1  0.07  0.17  0.98  1.0
  Fe  Fe31  1  0.07  0.42  0.97  1.0
  O  O32  1  0.78  0.22  0.46  1.0
  O  O33  1  0.78  0.37  0.44  1.0
  O  O34  1  0.12  0.58  0.84  1.0
  O  O35  1  0.12  0.61  0.85  1.0
  O  O36  1  0.57  0.74  0.29  1.0
  O  O37  1  0.57  0.85  0.3  1.0
  O  O38  1  0.76  0.73  0.6  1.0
  O  O39  1  0.76  0.85  0.59  1.0
  O  O40  1  0.7  0.54  0.6  1.0
  O  O41  1  0.7  0.66  0.59  1.0
  O  O42  1  0.89  0.54  0.29  1.0
  O  O43  1  0.89  0.65  0.3  1.0
  O  O44  1  0.34  0.8  0.85  1.0
  O  O45  1  0.34  0.78  0.84  1.0
  O  O46  1  0.68  0.02  0.46  1.0
  O  O47  1  0.68  0.17  0.44  1.0
  O  O48  1  0.24  0.22  0.58  1.0
  O  O49  1  0.24  0.37  0.57  1.0
  O  O50  1  0.58  0.61  0.19  1.0
  O  O51  1  0.58  0.58  0.17  1.0
  O  O52  1  0.03  0.74  0.73  1.0
  O  O53  1  0.03  0.85  0.74  1.0
  O  O54  1  0.22  0.73  0.44  1.0
  O  O55  1  0.22  0.85  0.42  1.0
  O  O56  1  0.16  0.66  0.42  1.0
  O  O57  1  0.16  0.54  0.44  1.0
  O  O58  1  0.35  0.54  0.73  1.0
  O  O59  1  0.35  0.65  0.74  1.0
  O  O60  1  0.8  0.8  0.19  1.0
  O  O61  1  0.8  0.78  0.17  1.0
  O  O62  1  0.14  0.02  0.58  1.0
  O  O63  1  0.14  0.17  0.57  1.0

data_Na3FeO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.92
_cell_length_b   10.03
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Na3FeO4
_chemical_formula_sum   'Na24 Fe8 O32'
_cell_volume   929.28
_cell_formula_units_Z   8
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  0.05  0.19  0.42  1.0
  Na  Na1  2  0.05  0.2  0.78  1.0
  Na  Na2  2  0.11  0.87  0.99  1.0
  Na  Na3  2  0.11  0.88  0.21  1.0
  Na  Na4  2  0.14  0.78  0.5  1.0
  Na  Na5  2  0.14  0.79  0.69  1.0
  Na  Na6  2  0.4  0.78  0.31  1.0
  Na  Na7  2  0.4  0.79  0.5  1.0
  Na  Na8  2  0.41  0.19  0.22  1.0
  Na  Na9  2  0.41  0.2  0.58  1.0
  Na  Na10  2  0.43  0.87  0.79  1.0
  Na  Na11  2  0.43  0.88  0.01  1.0
  Fe  Fe12  2  0.11  0.45  0.72  1.0
  Fe  Fe13  2  0.11  0.47  0.47  1.0
  Fe  Fe14  2  0.35  0.45  0.53  1.0
  Fe  Fe15  2  0.35  0.47  0.28  1.0
  O  O16  2  0.07  0.21  0.04  1.0
  O  O17  2  0.07  0.23  0.15  1.0
  O  O18  2  0.16  0.33  0.89  1.0
  O  O19  2  0.16  0.34  0.92  1.0
  O  O20  2  0.18  0.06  0.48  1.0
  O  O21  2  0.18  0.07  0.33  1.0
  O  O22  2  0.2  0.91  0.96  1.0
  O  O23  2  0.2  0.92  0.84  1.0
  O  O24  2  0.26  0.91  0.16  1.0
  O  O25  2  0.26  0.92  0.04  1.0
  O  O26  2  0.28  0.06  0.67  1.0
  O  O27  2  0.28  0.07  0.52  1.0
  O  O28  2  0.38  0.33  0.08  1.0
  O  O29  2  0.38  0.34  0.11  1.0
  O  O30  2  0.39  0.21  0.85  1.0
  O  O31  2  0.39  0.23  0.96  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Na3FeO4 crystallizes in the triclinic P-1 space group. There are twelve inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted L-shaped geometry to one Na(2), one Na(7), one O(6), and one O(9) atom. The Na(1)-Na(2) bond length is 1.97 Å. The Na(1)-Na(7) bond length is 2.02 Å. The Na(1)-O(6) bond length is 2.46 Å. The Na(1)-O(9) bond length is 2.39 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(12), one Na(7), one Fe(3), and one O(16) atom. The Na(2)-Na(12) bond length is 2.39 Å. The Na(2)-Na(7) bond length is 1.84 Å. The Na(2)-Fe(3) bond length is 3.43 Å. The Na(2)-O(16) bond length is 3.01 Å. In the third Na site, Na(3) is bonded in a distorted single-bond geometry to one O(2) and one O(9) atom. The Na(3)-O(2) bond length is 2.34 Å. The Na(3)-O(9) bond length is 1.49 Å. In the fourth Na site, Na(4) is bonded in a distorted single-bond geometry to one O(12), one O(7), and one O(8) atom. The Na(4)-O(12) bond length is 1.85 Å. The Na(4)-O(7) bond length is 0.91 Å. The Na(4)-O(8) bond length is 1.80 Å. In the fifth Na site, Na(5) is bonded in a distorted single-bond geometry to one O(15) and one O(3) atom. The Na(5)-O(15) bond length is 2.77 Å. The Na(5)-O(3) bond length is 1.96 Å. In the sixth Na site, Na(6) is bonded in a 2-coordinate geometry to one Na(12), one Fe(2), one O(1), and one O(2) atom. The Na(6)-Na(12) bond length is 1.87 Å. The Na(6)-Fe(2) bond length is 2.87 Å. The Na(6)-O(1) bond length is 1.90 Å. The Na(6)-O(2) bond length is 1.95 Å. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Fe(3), one O(15), one O(16), and one O(6) atom. The Na(7)-Fe(3) bond length is 2.61 Å. The Na(7)-O(15) bond length is 2.13 Å. The Na(7)-O(16) bond length is 1.90 Å. The Na(7)-O(6) bond length is 2.76 Å. In the eighth Na site, Na(8) is bonded in a 4-coordinate geometry to one Na(10), one O(13), one O(14), and one O(2) atom. The Na(8)-Na(10) bond length is 1.55 Å. The Na(8)-O(13) bond length is 1.92 Å. The Na(8)-O(14) bond length is 2.00 Å. The Na(8)-O(2) bond length is 2.64 Å. In the ninth Na site, Na(9) is bonded in a distorted bent 150 degrees geometry to one O(10), one O(5), and one O(6) atom. The Na(9)-O(10) bond length is 1.56 Å. The Na(9)-O(5) bond length is 1.98 Å. The Na(9)-O(6) bond length is 2.40 Å. In the tenth Na site, Na(10) is bonded in a 1-coordinate geometry to one Na(8), one O(15), and one O(8) atom. The Na(10)-O(15) bond length is 2.62 Å. The Na(10)-O(8) bond length is 2.21 Å. In the eleventh Na site, Na(11) is bonded in a 2-coordinate geometry to one Na(12), one O(11), one O(15), and one O(8) atom. The Na(11)-Na(12) bond length is 1.97 Å. The Na(11)-O(11) bond length is 2.47 Å. The Na(11)-O(15) bond length is 2.96 Å. The Na(11)-O(8) bond length is 2.11 Å. In the twelfth Na site, Na(12) is bonded in a 5-coordinate geometry to one Na(11), one Na(2), one Na(6), one Fe(2), and one O(1) atom. The Na(12)-Fe(2) bond length is 3.13 Å. The Na(12)-O(1) bond length is 2.83 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one O(3) atom. The Fe(1)-O(3) bond length is 2.18 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Na(12), one Na(6), one Fe(2), and one Fe(3) atom. The Fe(2)-Fe(2) bond length is 2.23 Å. The Fe(2)-Fe(3) bond length is 2.16 Å. In the third Fe site, Fe(3) is bonded in a 1-coordinate geometry to one Na(2), one Na(7), and one Fe(2) atom. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one O(13) atom. The Fe(4)-O(13) bond length is 2.17 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(12), one Na(6), one O(16), and one O(2) atom. The O(1)-O(16) bond length is 1.02 Å. The O(1)-O(2) bond length is 1.60 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(3), one Na(6), one Na(8), and one O(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(5), one Fe(1), and one O(4) atom. The O(3)-O(4) bond length is 0.29 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(3) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Na(9), one O(14), and one O(6) atom. The O(5)-O(14) bond length is 1.66 Å. The O(5)-O(6) bond length is 1.17 Å. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(7), one Na(9), and one O(5) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Na(4) and one O(8) atom. The O(7)-O(8) bond length is 1.27 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(10), one Na(11), one Na(4), and one O(7) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Na(1) and one Na(3) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Na(9) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Na(11) and one O(12) atom. The O(11)-O(12) bond length is 1.17 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Na(4) and one O(11) atom. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Na(8), one Fe(4), and one O(14) atom. The O(13)-O(14) bond length is 0.29 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Na(8), one O(13), and one O(5) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Na(10), one Na(11), one Na(5), one Na(7), and one O(16) atom. The O(15)-O(16) bond length is 1.60 Å. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Na(2), one Na(7), one O(1), and one O(15) atom.