data_Fe4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   6.56
_cell_angle_alpha   106.87
_cell_angle_beta   106.87
_cell_angle_gamma   92.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4(PO4)3
_chemical_formula_sum   'Fe8 P6 O24'
_cell_volume   466.11
_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
  Fe  Fe0  1  0.85  0.84  0.67  1.0
  Fe  Fe1  1  0.41  0.26  0.47  1.0
  Fe  Fe2  1  0.01  0.96  0.41  1.0
  Fe  Fe3  1  0.23  0.16  0.7  1.0
  Fe  Fe4  1  0.16  0.98  0.25  1.0
  Fe  Fe5  1  0.39  0.04  0.43  1.0
  Fe  Fe6  1  0.03  0.74  0.45  1.0
  Fe  Fe7  1  0.54  0.02  0.28  1.0
  P  P8  1  0.9  0.63  0.18  1.0
  P  P9  1  0.43  0.3  0.48  1.0
  P  P10  1  0.28  0.37  0.21  1.0
  P  P11  1  0.18  0.47  0.76  1.0
  P  P12  1  0.05  0.7  0.45  1.0
  P  P13  1  0.56  0.53  0.78  1.0
  O  O14  1  0.75  0.37  0.86  1.0
  O  O15  1  0.11  0.6  0.19  1.0
  O  O16  1  0.63  0.87  0.93  1.0
  O  O17  1  0.88  0.65  0.39  1.0
  O  O18  1  0.01  0.13  0.95  1.0
  O  O19  1  0.12  0.53  0.02  1.0
  O  O20  1  0.61  0.71  0.33  1.0
  O  O21  1  0.93  0.47  0.86  1.0
  O  O22  1  0.84  0.95  0.63  1.0
  O  O23  1  0.64  0.79  0.1  1.0
  O  O24  1  0.49  0.4  0.21  1.0
  O  O25  1  0.34  0.46  0.76  1.0
  O  O26  1  0.81  0.93  0.27  1.0
  O  O27  1  0.65  0.31  0.48  1.0
  O  O28  1  0.55  0.53  0.84  1.0
  O  O29  1  0.37  0.63  0.84  1.0
  O  O30  1  0.02  0.21  0.13  1.0
  O  O31  1  0.46  0.05  0.6  1.0
  O  O32  1  0.26  0.35  0.42  1.0
  O  O33  1  0.96  0.54  0.73  1.0
  O  O34  1  0.74  0.47  0.0  1.0
  O  O35  1  0.27  0.69  0.46  1.0
  O  O36  1  0.99  0.29  0.35  1.0
  O  O37  1  0.43  0.07  0.24  1.0

data_Fe4(PO4)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.56
_cell_length_b   8.85
_cell_length_c   8.85
_cell_angle_alpha   92.77
_cell_angle_beta   106.87
_cell_angle_gamma   106.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4(PO4)3
_chemical_formula_sum   'Fe8 P6 O24'
_cell_volume   466.11
_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
  Fe  Fe0  1  0.25  0.16  0.98  1.0
  Fe  Fe1  1  0.28  0.54  0.02  1.0
  Fe  Fe2  1  0.41  0.01  0.96  1.0
  Fe  Fe3  1  0.43  0.39  0.04  1.0
  Fe  Fe4  1  0.45  0.03  0.74  1.0
  Fe  Fe5  1  0.47  0.41  0.26  1.0
  Fe  Fe6  1  0.67  0.85  0.84  1.0
  Fe  Fe7  1  0.7  0.23  0.16  1.0
  P  P8  1  0.18  0.9  0.63  1.0
  P  P9  1  0.21  0.28  0.37  1.0
  P  P10  1  0.45  0.05  0.7  1.0
  P  P11  1  0.48  0.43  0.3  1.0
  P  P12  1  0.76  0.18  0.47  1.0
  P  P13  1  0.78  0.56  0.53  1.0
  O  O14  1  0.0  0.74  0.47  1.0
  O  O15  1  0.02  0.12  0.53  1.0
  O  O16  1  0.1  0.64  0.79  1.0
  O  O17  1  0.13  0.02  0.21  1.0
  O  O18  1  0.19  0.11  0.6  1.0
  O  O19  1  0.21  0.49  0.4  1.0
  O  O20  1  0.24  0.43  0.07  1.0
  O  O21  1  0.27  0.81  0.93  1.0
  O  O22  1  0.33  0.61  0.71  1.0
  O  O23  1  0.35  0.99  0.29  1.0
  O  O24  1  0.39  0.88  0.65  1.0
  O  O25  1  0.42  0.26  0.35  1.0
  O  O26  1  0.46  0.27  0.69  1.0
  O  O27  1  0.48  0.65  0.31  1.0
  O  O28  1  0.6  0.46  0.05  1.0
  O  O29  1  0.63  0.84  0.95  1.0
  O  O30  1  0.73  0.96  0.54  1.0
  O  O31  1  0.76  0.34  0.46  1.0
  O  O32  1  0.84  0.37  0.63  1.0
  O  O33  1  0.84  0.55  0.53  1.0
  O  O34  1  0.86  0.75  0.37  1.0
  O  O35  1  0.86  0.93  0.47  1.0
  O  O36  1  0.93  0.63  0.87  1.0
  O  O37  1  0.95  0.01  0.13  1.0

Fe Fe Fe Fe 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
Fe Fe Fe Fe 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 22 o o o 1 9 o o o 1 3 o o o 1 27 o o o 1 32 o o o 2 26 - o o 2 6 o o o 2 4 o o o 2 3 o + o 3 4 o - o 3 18 o o o 3 32 o o o 3 11 o o o 3 31 o o o 3 5 o o o 3 25 o o o 3 9 o o o 4 5 o + o 5 31 o o o 6 12 o o o 6 8 - o o 6 17 - o o 6 35 o o o 7 37 o o o 7 27 o o o 8 34 o o o 8 17 o o o 8 12 + o o 9 27 o o o 9 32 o o o 10 32 o o o 10 24 o o o 11 25 o o o 12 17 - o o 12 35 o o o 13 28 o o o 14 34 o o + 14 27 o o o 15 19 o o o 15 35 o o o 16 23 o o + 18 30 o o + 20 23 o o o 21 33 o o o 23 26 o o o 24 27 o o o 25 29 o o o 30 36 - o o 
Fe4(PO4)3 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one O(4), one O(7), and one O(9) atom. The Fe(1)-O(4) bond length is 2.17 Å. The Fe(1)-O(7) bond length is 2.53 Å. The Fe(1)-O(9) bond length is 1.07 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one P(2) and one O(19) atom. The Fe(2)-P(2) bond length is 0.36 Å. The Fe(2)-O(19) bond length is 1.55 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Fe(5) and one O(13) atom. The Fe(3)-Fe(5) bond length is 1.92 Å. The Fe(3)-O(13) bond length is 1.70 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one O(12) and one O(18) atom. The Fe(4)-O(12) bond length is 2.68 Å. The Fe(4)-O(18) bond length is 2.43 Å. In the fifth Fe site, Fe(5) is bonded in a 5-coordinate geometry to one Fe(3), one Fe(6), one O(17), one O(24), and one O(5) atom. The Fe(5)-Fe(6) bond length is 1.98 Å. The Fe(5)-O(17) bond length is 2.62 Å. The Fe(5)-O(24) bond length is 2.52 Å. The Fe(5)-O(5) bond length is 2.74 Å. In the sixth Fe site, Fe(6) is bonded in a distorted bent 120 degrees geometry to one Fe(5), one O(18), and one O(24) atom. The Fe(6)-O(18) bond length is 1.13 Å. The Fe(6)-O(24) bond length is 1.46 Å. In the seventh Fe site, Fe(7) is bonded in a distorted L-shaped geometry to one P(5) and one O(4) atom. The Fe(7)-P(5) bond length is 0.40 Å. The Fe(7)-O(4) bond length is 1.38 Å. In the eighth Fe site, Fe(8) is bonded in a single-bond geometry to one O(10), one O(14), one O(24), and one O(3) atom. The Fe(8)-O(10) bond length is 2.38 Å. The Fe(8)-O(14) bond length is 2.53 Å. The Fe(8)-O(24) bond length is 1.06 Å. The Fe(8)-O(3) bond length is 2.67 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(2), one O(21), one O(4), and one O(8) atom. The P(1)-O(2) bond length is 1.87 Å. The P(1)-O(21) bond length is 1.78 Å. The P(1)-O(4) bond length is 1.39 Å. The P(1)-O(8) bond length is 2.26 Å. In the second P site, P(2) is bonded in a single-bond geometry to one Fe(2), one O(14), and one O(19) atom. The P(2)-O(14) bond length is 1.95 Å. The P(2)-O(19) bond length is 1.53 Å. In the third P site, P(3) is bonded in a 2-coordinate geometry to one O(11), one O(17), one O(19), and one O(6) atom. The P(3)-O(11) bond length is 1.84 Å. The P(3)-O(17) bond length is 2.48 Å. The P(3)-O(19) bond length is 1.50 Å. The P(3)-O(6) bond length is 2.35 Å. In the fourth P site, P(4) is bonded in a 1-coordinate geometry to one O(12), one O(16), one O(20), and one O(6) atom. The P(4)-O(12) bond length is 1.43 Å. The P(4)-O(16) bond length is 2.00 Å. The P(4)-O(20) bond length is 2.04 Å. The P(4)-O(6) bond length is 1.87 Å. In the fifth P site, P(5) is bonded in a single-bond geometry to one Fe(7), one O(2), one O(22), and one O(4) atom. The P(5)-O(2) bond length is 1.94 Å. The P(5)-O(22) bond length is 1.96 Å. The P(5)-O(4) bond length is 1.43 Å. In the sixth P site, P(6) is bonded in a single-bond geometry to one O(1), one O(15), and one O(16) atom. The P(6)-O(1) bond length is 2.30 Å. The P(6)-O(15) bond length is 0.41 Å. The P(6)-O(16) bond length is 1.95 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one P(6), one O(21), and one O(8) atom. The O(1)-O(21) bond length is 1.08 Å. The O(1)-O(8) bond length is 1.74 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one P(1), one P(5), and one O(6) atom. The O(2)-O(6) bond length is 1.14 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Fe(8) and one O(10) atom. The O(3)-O(10) bond length is 1.50 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(7), one P(1), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Fe(5) and one O(17) atom. The O(5)-O(17) bond length is 1.14 Å. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one P(3), one P(4), one O(2), and one O(8) atom. The O(6)-O(8) bond length is 1.71 Å. In the seventh O site, O(7) is bonded in a water-like geometry to one Fe(1) and one O(10) atom. The O(7)-O(10) bond length is 1.91 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one P(1), one O(1), one O(20), and one O(6) atom. The O(8)-O(20) bond length is 1.23 Å. In the ninth O site, O(9) is bonded in a single-bond geometry to one Fe(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Fe(8), one O(13), one O(3), and one O(7) atom. The O(10)-O(13) bond length is 1.73 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Fe(4), one P(4), and one O(16) atom. The O(12)-O(16) bond length is 1.38 Å. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Fe(3) and one O(10) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Fe(8) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one P(6) and one O(16) atom. The O(15)-O(16) bond length is 1.81 Å. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one P(4), one P(6), one O(12), and one O(15) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Fe(5), one P(3), one O(23), and one O(5) atom. The O(17)-O(23) bond length is 1.56 Å. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Fe(4) and one Fe(6) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Fe(2), one P(2), and one P(3) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to one P(4) and one O(8) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one P(1) and one O(1) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one P(5) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one O(17) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Fe(5), one Fe(6), and one Fe(8) atom.