data_Na2CaFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   6.61
_cell_angle_alpha   106.94
_cell_angle_beta   106.94
_cell_angle_gamma   91.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaFe2(PO4)3
_chemical_formula_sum   'Na4 Ca2 Fe4 P6 O24'
_cell_volume   474.17
_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  0.1  0.69  0.5  1.0
  Na  Na1  1  0.48  0.31  0.5  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.61  0.0  0.0  1.0
  Ca  Ca4  1  0.1  0.43  0.5  1.0
  Ca  Ca5  1  0.48  0.57  0.5  1.0
  Fe  Fe6  1  0.22  0.07  0.8  1.0
  Fe  Fe7  1  0.36  0.93  0.21  1.0
  Fe  Fe8  1  0.98  0.07  0.21  1.0
  Fe  Fe9  1  0.6  0.93  0.8  1.0
  P  P10  1  0.1  0.4  0.5  1.0
  P  P11  1  0.48  0.6  0.5  1.0
  P  P12  1  0.81  0.69  0.26  1.0
  P  P13  1  0.77  0.31  0.75  1.0
  P  P14  1  0.38  0.69  0.75  1.0
  P  P15  1  0.19  0.31  0.25  1.0
  O  O16  1  0.86  0.47  0.63  1.0
  O  O17  1  0.71  0.53  0.37  1.0
  O  O18  1  0.33  0.47  0.37  1.0
  O  O19  1  0.25  0.53  0.63  1.0
  O  O20  1  0.32  0.87  0.93  1.0
  O  O21  1  0.26  0.13  0.08  1.0
  O  O22  1  0.87  0.87  0.08  1.0
  O  O23  1  0.71  0.13  0.92  1.0
  O  O24  1  0.05  0.32  0.24  1.0
  O  O25  1  0.53  0.68  0.76  1.0
  O  O26  1  0.14  0.32  0.77  1.0
  O  O27  1  0.44  0.68  0.24  1.0
  O  O28  1  0.47  0.8  0.13  1.0
  O  O29  1  0.11  0.2  0.87  1.0
  O  O30  1  0.72  0.8  0.88  1.0
  O  O31  1  0.86  0.2  0.13  1.0
  O  O32  1  0.57  0.04  0.36  1.0
  O  O33  1  0.01  0.96  0.65  1.0
  O  O34  1  0.62  0.04  0.65  1.0
  O  O35  1  0.96  0.96  0.36  1.0
  O  O36  1  0.81  0.06  0.39  1.0
  O  O37  1  0.77  0.94  0.62  1.0
  O  O38  1  0.38  0.06  0.62  1.0
  O  O39  1  0.2  0.94  0.39  1.0

data_Na2CaFe2(PO4)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.61
_cell_length_b   8.89
_cell_length_c   8.89
_cell_angle_alpha   91.97
_cell_angle_beta   106.94
_cell_angle_gamma   106.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaFe2(PO4)3
_chemical_formula_sum   'Na4 Ca2 Fe4 P6 O24'
_cell_volume   474.17
_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  0.61  0.0  1.0
  Na  Na2  1  0.5  0.48  0.31  1.0
  Na  Na3  1  0.5  0.1  0.69  1.0
  Ca  Ca4  1  0.5  0.48  0.57  1.0
  Ca  Ca5  1  0.5  0.1  0.43  1.0
  Fe  Fe6  1  0.21  0.36  0.93  1.0
  Fe  Fe7  1  0.21  0.98  0.07  1.0
  Fe  Fe8  1  0.8  0.6  0.93  1.0
  Fe  Fe9  1  0.8  0.22  0.07  1.0
  P  P10  1  0.25  0.19  0.31  1.0
  P  P11  1  0.26  0.81  0.69  1.0
  P  P12  1  0.5  0.48  0.6  1.0
  P  P13  1  0.5  0.1  0.4  1.0
  P  P14  1  0.75  0.77  0.31  1.0
  P  P15  1  0.75  0.38  0.69  1.0
  O  O16  1  0.08  0.26  0.13  1.0
  O  O17  1  0.08  0.87  0.87  1.0
  O  O18  1  0.13  0.86  0.2  1.0
  O  O19  1  0.13  0.47  0.8  1.0
  O  O20  1  0.24  0.44  0.68  1.0
  O  O21  1  0.24  0.05  0.32  1.0
  O  O22  1  0.36  0.96  0.96  1.0
  O  O23  1  0.36  0.57  0.04  1.0
  O  O24  1  0.37  0.71  0.53  1.0
  O  O25  1  0.37  0.33  0.47  1.0
  O  O26  1  0.39  0.2  0.94  1.0
  O  O27  1  0.39  0.81  0.06  1.0
  O  O28  1  0.62  0.77  0.94  1.0
  O  O29  1  0.62  0.38  0.06  1.0
  O  O30  1  0.63  0.25  0.53  1.0
  O  O31  1  0.63  0.86  0.47  1.0
  O  O32  1  0.65  0.01  0.96  1.0
  O  O33  1  0.65  0.62  0.04  1.0
  O  O34  1  0.76  0.53  0.68  1.0
  O  O35  1  0.77  0.14  0.32  1.0
  O  O36  1  0.87  0.11  0.2  1.0
  O  O37  1  0.88  0.72  0.8  1.0
  O  O38  1  0.92  0.71  0.13  1.0
  O  O39  1  0.93  0.32  0.87  1.0

Na Na Na Na Ca Ca 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
Na Na Na Na Ca Ca 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 0 12 - o o 0 33 o o o 0 19 o o o 0 10 o o o 0 4 o o o 0 39 o o o 0 14 o o o 1 15 o o o 1 38 o o o 1 18 o o o 1 11 o o o 1 5 o o o 1 32 o o o 1 13 o o o 2 8 - o o 2 22 - - o 2 33 o - - 3 9 o - - 3 23 o o - 4 10 o o o 4 16 - o o 4 19 o o o 5 11 o o o 5 17 o o o 5 18 o o o 6 29 o o o 6 21 o o + 6 33 o - o 6 38 o o o 7 20 o o - 7 28 o o o 7 32 o + o 7 39 o o o 8 22 o - o 8 35 o - o 8 31 o o o 9 23 o + o 9 30 o o o 9 34 o + o 10 16 - o o 10 19 o o o 11 17 o o o 11 18 o o o 12 17 o o o 12 35 o o o 12 22 o o o 13 34 o o o 13 23 o o o 13 16 o o o 14 25 o o o 14 19 o o o 14 20 o o o 15 24 o o o 15 18 o o o 15 21 o o o 16 17 o o o 20 28 o o + 21 29 o o - 22 30 o o - 22 35 o o o 23 34 o o o 23 31 o o + 24 31 - o o 25 30 o o o 26 29 o o o 27 28 o o o 28 32 o + o 29 33 o - o 32 36 o o o 32 34 o o o 33 37 - o o 33 35 - o o 34 37 o - o 34 38 o o o 35 36 o + o 35 39 + o o 38 39 o - o 
Na2CaFe2(PO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one P(3), one O(18), one O(24), one O(4), and one O(5) atom. The Na(1)-P(3) bond length is 2.62 Å. The Na(1)-O(18) bond length is 2.53 Å. The Na(1)-O(24) bond length is 2.81 Å. The Na(1)-O(4) bond length is 2.20 Å. The Na(1)-O(5) bond length is 2.89 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one P(4), one O(17), one O(23), and one O(3) atom. The Na(2)-P(4) bond length is 2.62 Å. The Na(2)-O(17) bond length is 2.53 Å. The Na(2)-O(23) bond length is 2.81 Å. The Na(2)-O(3) bond length is 2.20 Å. In the third Na site, Na(3) is bonded in a 1-coordinate geometry to one Fe(3), one O(18), one O(22), one O(6), and one O(7) atom. The Na(3)-Fe(3) bond length is 1.42 Å. The Na(3)-O(18) bond length is 2.28 Å. The Na(3)-O(22) bond length is 2.66 Å. The Na(3)-O(6) bond length is 2.36 Å. The Na(3)-O(7) bond length is 1.87 Å. In the fourth Na site, Na(4) is bonded in a 2-coordinate geometry to one Fe(4), one O(17), one O(21), one O(5), one O(7), and one O(8) atom. The Na(4)-Fe(4) bond length is 1.30 Å. The Na(4)-O(17) bond length is 2.42 Å. The Na(4)-O(21) bond length is 2.53 Å. The Na(4)-O(5) bond length is 2.64 Å. The Na(4)-O(7) bond length is 2.57 Å. The Na(4)-O(8) bond length is 1.67 Å. Ca(1,2) is bonded in a single-bond geometry to one P(1), one O(1), and one O(4) atom. The Ca(1,2)-P(1) bond length is 0.29 Å. The Ca(1,2)-O(1) bond length is 2.44 Å. The Ca(1,2)-O(4) bond length is 1.46 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(18), one O(23), one O(5), and one O(6) atom. The Fe(1)-O(11) bond length is 2.36 Å. The Fe(1)-O(14) bond length is 1.54 Å. The Fe(1)-O(18) bond length is 1.91 Å. The Fe(1)-O(23) bond length is 2.15 Å. The Fe(1)-O(5) bond length is 2.28 Å. The Fe(1)-O(6) bond length is 1.69 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(17), one O(24), one O(5), and one O(6) atom. The Fe(2)-O(12) bond length is 2.36 Å. The Fe(2)-O(13) bond length is 1.54 Å. The Fe(2)-O(17) bond length is 1.91 Å. The Fe(2)-O(24) bond length is 2.15 Å. The Fe(2)-O(5) bond length is 1.69 Å. The Fe(2)-O(6) bond length is 2.28 Å. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one Na(3), one O(16), one O(20), one O(21), and one O(7) atom. The Fe(3)-O(16) bond length is 1.64 Å. The Fe(3)-O(20) bond length is 1.66 Å. The Fe(3)-O(21) bond length is 2.19 Å. The Fe(3)-O(7) bond length is 1.81 Å. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one Na(4), one O(15), one O(19), and one O(22) atom. The Fe(4)-O(15) bond length is 1.64 Å. The Fe(4)-O(19) bond length is 1.66 Å. The Fe(4)-O(22) bond length is 2.19 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one Ca(1,2) and one O(11) atom. The P(1)-O(11) bond length is 2.03 Å. In the second P site, P(2) is bonded in a single-bond geometry to one Ca(1,2) and one O(12) atom. The P(2)-Ca(1,2) bond length is 0.29 Å. The P(2)-O(12) bond length is 2.03 Å. In the third P site, P(3) is bonded in a 1-coordinate geometry to one Na(1), one O(2), and one O(7) atom. The P(3)-O(2) bond length is 2.06 Å. The P(3)-O(7) bond length is 2.41 Å. In the fourth P site, P(4) is bonded in a 1-coordinate geometry to one Na(2) and one O(1) atom. The P(4)-O(1) bond length is 2.06 Å. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one O(10), one O(4), and one O(5) atom. The P(5)-O(10) bond length is 1.26 Å. The P(5)-O(4) bond length is 1.67 Å. The P(5)-O(5) bond length is 1.92 Å. In the sixth P site, P(6) is bonded in a 3-coordinate geometry to one O(3), one O(6), and one O(9) atom. The P(6)-O(3) bond length is 1.67 Å. The P(6)-O(6) bond length is 1.92 Å. The P(6)-O(9) bond length is 1.26 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1,2) and one P(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1,2) and one P(3) atom. The O(2)-Ca(1,2) bond length is 2.44 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(2); one Ca(1,2); and one P(6) atom. The O(3)-Ca(1,2) bond length is 1.46 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1); one Ca(1,2); and one P(5) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Na(1), one Na(4), one Fe(1), one Fe(2), one P(5), and one O(13) atom. The O(5)-O(13) bond length is 1.86 Å. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(3), one Fe(1), one Fe(2), and one P(6) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Na(3), one Na(4), one Fe(3), one P(3), one O(15), and one O(20) atom. The O(7)-O(15) bond length is 1.54 Å. The O(7)-O(20) bond length is 1.67 Å. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Na(4) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one P(6) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one P(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one O(14) atom. The O(11)-O(14) bond length is 1.52 Å. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(2), one P(2), and one O(13) atom. The O(12)-O(13) bond length is 1.52 Å. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Fe(2), one O(12), and one O(5) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Fe(1) and one O(11) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Fe(4) and one O(7) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Fe(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Fe(2), and one O(19) atom. The O(17)-O(19) bond length is 1.84 Å. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one O(20) atom. The O(18)-O(20) bond length is 1.84 Å. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Fe(4), one O(17), and one O(22) atom. The O(19)-O(22) bond length is 1.65 Å. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Fe(3), one O(18), one O(21), and one O(7) atom. The O(20)-O(21) bond length is 1.65 Å. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(4), one Fe(3), and one O(20) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(3), one Fe(4), and one O(19) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Na(2) and one Fe(1) atom. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one Na(1) and one Fe(2) atom.