data_Na4Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86
_cell_length_b   8.86
_cell_length_c   8.86
_cell_angle_alpha   61.53
_cell_angle_beta   61.53
_cell_angle_gamma   61.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Fe2(PO4)3
_chemical_formula_sum   'Na8 Fe4 P6 O24'
_cell_volume   508.2
_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  0.22  0.38  0.93  1.0
  Na  Na1  1  0.65  0.37  0.93  1.0
  Na  Na2  1  0.12  0.25  0.93  1.0
  Na  Na3  1  0.78  0.62  0.51  1.0
  Na  Na4  1  0.35  0.63  0.51  1.0
  Na  Na5  1  0.88  0.75  0.51  1.0
  Na  Na6  1  0.0  0.0  0.0  1.0
  Na  Na7  1  0.0  0.0  0.72  1.0
  Fe  Fe8  1  0.0  0.0  0.19  1.0
  Fe  Fe9  1  0.0  0.0  0.53  1.0
  Fe  Fe10  1  0.0  0.0  0.25  1.0
  Fe  Fe11  1  0.0  0.0  0.91  1.0
  P  P12  1  0.17  0.38  0.93  1.0
  P  P13  1  0.18  0.72  0.93  1.0
  P  P14  1  0.65  0.9  0.93  1.0
  P  P15  1  0.83  0.62  0.51  1.0
  P  P16  1  0.82  0.28  0.51  1.0
  P  P17  1  0.35  0.1  0.51  1.0
  O  O18  1  0.07  0.11  0.94  1.0
  O  O19  1  0.83  0.14  0.94  1.0
  O  O20  1  0.1  0.75  0.94  1.0
  O  O21  1  0.3  0.48  0.93  1.0
  O  O22  1  0.07  0.65  0.93  1.0
  O  O23  1  0.63  0.87  0.93  1.0
  O  O24  1  0.93  0.89  0.5  1.0
  O  O25  1  0.17  0.86  0.5  1.0
  O  O26  1  0.9  0.25  0.5  1.0
  O  O27  1  0.7  0.52  0.51  1.0
  O  O28  1  0.93  0.35  0.51  1.0
  O  O29  1  0.37  0.13  0.51  1.0
  O  O30  1  0.72  0.52  0.24  1.0
  O  O31  1  0.46  0.09  0.24  1.0
  O  O32  1  0.82  0.39  0.24  1.0
  O  O33  1  0.99  0.52  0.63  1.0
  O  O34  1  0.19  0.1  0.63  1.0
  O  O35  1  0.82  0.38  0.63  1.0
  O  O36  1  0.18  0.62  0.81  1.0
  O  O37  1  0.81  0.9  0.81  1.0
  O  O38  1  0.01  0.48  0.81  1.0
  O  O39  1  0.18  0.61  0.2  1.0
  O  O40  1  0.54  0.91  0.2  1.0
  O  O41  1  0.28  0.48  0.2  1.0

data_Na4Fe2(PO4)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.86
_cell_length_b   8.86
_cell_length_c   8.86
_cell_angle_alpha   61.53
_cell_angle_beta   61.53
_cell_angle_gamma   61.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Fe2(PO4)3
_chemical_formula_sum   'Na8 Fe4 P6 O24'
_cell_volume   508.2
_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  0.0  0.0  1.0
  Na  Na1  1  0.0  0.0  0.28  1.0
  Na  Na2  1  0.25  0.12  0.49  1.0
  Na  Na3  1  0.37  0.65  0.49  1.0
  Na  Na4  1  0.38  0.22  0.49  1.0
  Na  Na5  1  0.62  0.78  0.07  1.0
  Na  Na6  1  0.63  0.35  0.07  1.0
  Na  Na7  1  0.75  0.88  0.07  1.0
  Fe  Fe8  1  0.0  0.0  0.09  1.0
  Fe  Fe9  1  0.0  0.0  0.47  1.0
  Fe  Fe10  1  0.0  0.0  0.75  1.0
  Fe  Fe11  1  0.0  0.0  0.81  1.0
  P  P12  1  0.1  0.35  0.07  1.0
  P  P13  1  0.28  0.82  0.07  1.0
  P  P14  1  0.38  0.17  0.49  1.0
  P  P15  1  0.62  0.83  0.07  1.0
  P  P16  1  0.72  0.18  0.49  1.0
  P  P17  1  0.9  0.65  0.49  1.0
  O  O18  1  0.09  0.46  0.8  1.0
  O  O19  1  0.1  0.19  0.19  1.0
  O  O20  1  0.11  0.07  0.5  1.0
  O  O21  1  0.13  0.37  0.07  1.0
  O  O22  1  0.14  0.83  0.5  1.0
  O  O23  1  0.25  0.9  0.06  1.0
  O  O24  1  0.35  0.93  0.07  1.0
  O  O25  1  0.38  0.82  0.19  1.0
  O  O26  1  0.39  0.82  0.8  1.0
  O  O27  1  0.48  0.01  0.37  1.0
  O  O28  1  0.48  0.3  0.49  1.0
  O  O29  1  0.48  0.28  0.76  1.0
  O  O30  1  0.52  0.72  0.8  1.0
  O  O31  1  0.52  0.7  0.07  1.0
  O  O32  1  0.52  0.99  0.19  1.0
  O  O33  1  0.61  0.18  0.76  1.0
  O  O34  1  0.62  0.18  0.37  1.0
  O  O35  1  0.65  0.07  0.49  1.0
  O  O36  1  0.75  0.1  0.5  1.0
  O  O37  1  0.86  0.17  0.06  1.0
  O  O38  1  0.87  0.63  0.49  1.0
  O  O39  1  0.89  0.93  0.06  1.0
  O  O40  1  0.9  0.81  0.37  1.0
  O  O41  1  0.91  0.54  0.76  1.0

Na Na Na Na Na Na Na Na Fe Fe Fe Fe P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O
Na4Fe2(PO4)3 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted bent 150 degrees geometry to one P(1), one O(19), and one O(4) atom. The Na(1)-P(1) bond length is 0.51 Å. The Na(1)-O(19) bond length is 1.76 Å. The Na(1)-O(4) bond length is 1.29 Å. In the second Na site, Na(2) is bonded in a 1-coordinate geometry to one O(18), one O(2), and one O(24) atom. The Na(2)-O(18) bond length is 2.37 Å. The Na(2)-O(2) bond length is 1.89 Å. The Na(2)-O(24) bond length is 3.01 Å. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one P(1), one O(1), and one O(21) atom. The Na(3)-P(1) bond length is 1.43 Å. The Na(3)-O(1) bond length is 1.45 Å. The Na(3)-O(21) bond length is 1.81 Å. In the fourth Na site, Na(4) is bonded in a distorted bent 150 degrees geometry to one P(4), one O(10), and one O(18) atom. The Na(4)-P(4) bond length is 0.51 Å. The Na(4)-O(10) bond length is 1.29 Å. The Na(4)-O(18) bond length is 1.76 Å. In the fifth Na site, Na(5) is bonded in a 1-coordinate geometry to one O(13), one O(19), and one O(8) atom. The Na(5)-O(13) bond length is 3.01 Å. The Na(5)-O(19) bond length is 2.37 Å. The Na(5)-O(8) bond length is 1.89 Å. In the sixth Na site, Na(6) is bonded in a 3-coordinate geometry to one P(4), one O(16), and one O(7) atom. The Na(6)-P(4) bond length is 1.43 Å. The Na(6)-O(16) bond length is 1.81 Å. The Na(6)-O(7) bond length is 1.45 Å. In the seventh Na site, Na(7) is bonded in a distorted water-like geometry to one Fe(1), one Fe(4), one O(1), and one O(2) atom. The Na(7)-Fe(1) bond length is 1.71 Å. The Na(7)-Fe(4) bond length is 0.76 Å. The Na(7)-O(1) bond length is 1.20 Å. The Na(7)-O(2) bond length is 1.56 Å. In the eighth Na site, Na(8) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(4), one O(17), and one O(20) atom. The Na(8)-Fe(2) bond length is 1.71 Å. The Na(8)-Fe(4) bond length is 1.71 Å. The Na(8)-O(17) bond length is 1.87 Å. The Na(8)-O(20) bond length is 1.87 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Na(7), one Fe(3), and one O(1) atom. The Fe(1)-Fe(3) bond length is 0.50 Å. The Fe(1)-O(1) bond length is 1.89 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Na(8), one O(7), one O(8), and one O(9) atom. The Fe(2)-O(7) bond length is 1.54 Å. The Fe(2)-O(8) bond length is 1.40 Å. The Fe(2)-O(9) bond length is 1.90 Å. In the third Fe site, Fe(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one O(7) atom. The Fe(3)-O(7) bond length is 1.89 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one Na(7), one Na(8), and one O(2) atom. The Fe(4)-O(2) bond length is 1.40 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Na(1), one Na(3), one O(19), and one O(21) atom. The P(1)-O(19) bond length is 1.85 Å. The P(1)-O(21) bond length is 1.78 Å. In the second P site, P(2) is bonded in a single-bond geometry to one O(19), one O(22), and one O(3) atom. The P(2)-O(19) bond length is 1.71 Å. The P(2)-O(22) bond length is 2.07 Å. The P(2)-O(3) bond length is 0.63 Å. In the third P site, P(3,6) is bonded in a distorted single-bond geometry to one O(14,23); one O(20); and one O(6,12) atom. The P(3,6)-O(14,23) bond length is 2.12 Å. The P(3,6)-O(20) bond length is 1.33 Å. The P(3,6)-O(6,12) bond length is 0.41 Å. In the fourth P site, P(4) is bonded in a distorted single-bond geometry to one Na(4), one Na(6), one O(16), and one O(18) atom. The P(4)-O(16) bond length is 1.78 Å. The P(4)-O(18) bond length is 1.85 Å. In the fifth P site, P(5) is bonded in a single-bond geometry to one O(15), one O(18), and one O(9) atom. The P(5)-O(15) bond length is 2.07 Å. The P(5)-O(18) bond length is 1.71 Å. The P(5)-O(9) bond length is 0.63 Å. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Na(7), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Na(7), and one Fe(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(2) and one O(5) atom. The O(3)-O(5) bond length is 1.05 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(1) and one O(19) atom. The O(4)-O(19) bond length is 1.53 Å. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one O(19) and one O(3) atom. The O(5)-O(19) bond length is 1.07 Å. In the sixth O site, O(6,12) is bonded in a single-bond geometry to one P(3,6) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Na(6), one Fe(2), and one Fe(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(5) and one Fe(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Fe(2), one P(5), and one O(11) atom. The O(9)-O(11) bond length is 1.05 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Na(4) and one O(18) atom. The O(10)-O(18) bond length is 1.53 Å. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one O(18) and one O(9) atom. The O(11)-O(18) bond length is 1.07 Å. In the twelfth O site, O(13) is bonded in a distorted single-bond geometry to one Na(5) and one O(15) atom. The O(13)-O(15) bond length is 1.10 Å. In the thirteenth O site, O(14,23) is bonded in a distorted bent 120 degrees geometry to one P(3,6) and one O(14,23) atom. The O(14,23)-O(14,23) bond length is 1.59 Å. In the fourteenth O site, O(15) is bonded in a water-like geometry to one P(5) and one O(13) atom. In the fifteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(6), one P(4), and one O(21) atom. The O(16)-O(21) bond length is 1.59 Å. In the sixteenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Na(8) and one P(3,6) atom. The O(17)-P(3,6) bond length is 1.33 Å. In the seventeenth O site, O(18) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), one P(4), one P(5), one O(10), and one O(11) atom. In the eighteenth O site, O(19) is bonded in a 6-coordinate geometry to one Na(1), one Na(5), one P(1), one P(2), one O(4), and one O(5) atom. In the nineteenth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Na(8) and one P(3,6) atom. In the twentieth O site, O(21) is bonded in a 3-coordinate geometry to one Na(3), one P(1), and one O(16) atom. In the twenty-first O site, O(22) is bonded in a water-like geometry to one P(2) and one O(24) atom. The O(22)-O(24) bond length is 1.10 Å. In the twenty-second O site, O(24) is bonded in a distorted single-bond geometry to one Na(2) and one O(22) atom.