data_MgTiFe(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51
_cell_length_b   8.51
_cell_length_c   8.51
_cell_angle_alpha   60.88
_cell_angle_beta   60.88
_cell_angle_gamma   60.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiFe(PO4)3
_chemical_formula_sum   'Mg2 Ti2 Fe2 P6 O24'
_cell_volume   444.14
_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
  Mg  Mg0  1  0.0  0.0  0.66  1.0
  Mg  Mg1  1  0.0  0.0  0.31  1.0
  Ti  Ti2  1  0.0  0.0  0.99  1.0
  Ti  Ti3  1  0.0  0.0  0.34  1.0
  Fe  Fe4  1  0.0  0.0  0.36  1.0
  Fe  Fe5  1  0.0  0.0  0.71  1.0
  P  P6  1  0.24  0.51  0.64  1.0
  P  P7  1  0.73  0.77  0.64  1.0
  P  P8  1  0.04  0.72  0.64  1.0
  P  P9  1  0.96  0.28  0.09  1.0
  P  P10  1  0.27  0.23  0.09  1.0
  P  P11  1  0.76  0.49  0.09  1.0
  O  O12  1  0.31  0.94  0.44  1.0
  O  O13  1  0.9  0.56  0.44  1.0
  O  O14  1  0.12  0.24  0.45  1.0
  O  O15  1  0.79  0.5  0.44  1.0
  O  O16  1  0.38  0.45  0.89  1.0
  O  O17  1  0.14  0.75  0.78  1.0
  O  O18  1  0.18  0.64  0.45  1.0
  O  O19  1  0.35  0.37  0.78  1.0
  O  O20  1  0.78  0.58  0.93  1.0
  O  O21  1  0.51  0.88  0.78  1.0
  O  O22  1  0.34  0.88  0.23  1.0
  O  O23  1  0.84  0.39  0.93  1.0
  O  O24  1  0.1  0.54  0.89  1.0
  O  O25  1  0.7  0.12  0.45  1.0
  O  O26  1  0.51  0.16  0.9  1.0
  O  O27  1  0.52  0.01  0.89  1.0
  O  O28  1  0.61  0.63  0.9  1.0
  O  O29  1  0.8  0.39  0.23  1.0
  O  O30  1  0.88  0.21  0.9  1.0
  O  O31  1  0.38  0.03  0.93  1.0
  O  O32  1  0.22  0.58  0.28  1.0
  O  O33  1  0.86  0.73  0.23  1.0
  O  O34  1  0.16  0.39  0.28  1.0
  O  O35  1  0.62  0.03  0.28  1.0

data_MgTiFe(PO4)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.51
_cell_length_b   8.51
_cell_length_c   8.51
_cell_angle_alpha   60.88
_cell_angle_beta   60.88
_cell_angle_gamma   60.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiFe(PO4)3
_chemical_formula_sum   'Mg2 Ti2 Fe2 P6 O24'
_cell_volume   444.14
_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
  Mg  Mg0  1  0.0  0.0  0.34  1.0
  Mg  Mg1  1  0.0  0.0  0.69  1.0
  Ti  Ti2  1  0.0  0.0  0.01  1.0
  Ti  Ti3  1  0.0  0.0  0.66  1.0
  Fe  Fe4  1  0.0  0.0  0.29  1.0
  Fe  Fe5  1  0.0  0.0  0.64  1.0
  P  P6  1  0.23  0.27  0.36  1.0
  P  P7  1  0.28  0.96  0.36  1.0
  P  P8  1  0.49  0.76  0.36  1.0
  P  P9  1  0.51  0.24  0.91  1.0
  P  P10  1  0.72  0.04  0.91  1.0
  P  P11  1  0.77  0.73  0.91  1.0
  O  O12  1  0.06  0.69  0.56  1.0
  O  O13  1  0.12  0.49  0.22  1.0
  O  O14  1  0.12  0.66  0.77  1.0
  O  O15  1  0.25  0.86  0.22  1.0
  O  O16  1  0.27  0.14  0.77  1.0
  O  O17  1  0.36  0.82  0.55  1.0
  O  O18  1  0.37  0.39  0.1  1.0
  O  O19  1  0.42  0.22  0.07  1.0
  O  O20  1  0.42  0.78  0.72  1.0
  O  O21  1  0.44  0.1  0.56  1.0
  O  O22  1  0.46  0.9  0.11  1.0
  O  O23  1  0.5  0.21  0.56  1.0
  O  O24  1  0.55  0.62  0.11  1.0
  O  O25  1  0.61  0.2  0.77  1.0
  O  O26  1  0.61  0.16  0.07  1.0
  O  O27  1  0.61  0.84  0.72  1.0
  O  O28  1  0.63  0.65  0.22  1.0
  O  O29  1  0.76  0.88  0.55  1.0
  O  O30  1  0.79  0.12  0.1  1.0
  O  O31  1  0.84  0.49  0.1  1.0
  O  O32  1  0.88  0.3  0.55  1.0
  O  O33  1  0.97  0.38  0.72  1.0
  O  O34  1  0.97  0.62  0.07  1.0
  O  O35  1  0.99  0.48  0.11  1.0

Mg Mg Ti Ti 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
Mg Mg Ti Ti 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 5 o o o 0 12 o - o 0 17 o - o 1 3 o o o 1 22 o - o 1 25 - o o 2 30 - o o 2 35 - o + 3 4 o o o 3 22 o - o 3 25 - o o 4 22 o - o 4 25 - o o 5 12 o - o 5 17 o - o 6 18 o o o 6 8 o o o 6 19 o o o 6 24 o o o 7 28 o o o 7 21 o o o 7 25 o + o 8 18 o o o 8 24 o o o 8 17 o o o 9 23 o o - 9 29 o o o 9 11 o o o 9 10 + o o 10 22 o - o 10 24 o o - 10 34 o o o 10 31 o o - 10 26 o o - 10 19 o o - 10 16 o o - 11 29 o o o 11 20 o o - 11 23 o o - 12 14 o + o 12 22 o o o 12 35 o + o 13 15 o o o 13 33 o o o 14 34 o o o 15 33 o o o 16 19 o o o 16 24 o o o 17 24 o o o 18 32 o o o 18 22 o o o 19 26 o o o 19 24 o o o 20 28 o o o 20 23 o o o 21 31 o + o 21 28 o o o 21 27 o + o 22 31 o + - 22 27 o + - 23 30 o o o 25 35 o o o 25 29 o o o 26 27 o o o 27 31 o o o 32 34 o o o 33 35 o + o 
MgTiFe(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Fe(2), one O(1), and one O(3) atom. The Mg(1)-Fe(2) bond length is 0.41 Å. The Mg(1)-O(1) bond length is 2.33 Å. The Mg(1)-O(3) bond length is 2.24 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Ti(2), one P(4), one O(11), and one O(14) atom. The Mg(2)-Ti(2) bond length is 0.27 Å. The Mg(2)-P(4) bond length is 2.20 Å. The Mg(2)-O(11) bond length is 2.42 Å. The Mg(2)-O(14) bond length is 2.16 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one O(19), one O(22), and one O(24) atom. The Ti(1)-O(19) bond length is 1.60 Å. The Ti(1)-O(22) bond length is 2.59 Å. The Ti(1)-O(24) bond length is 2.93 Å. In the second Ti site, Ti(2) is bonded in a linear geometry to one Mg(2) and one Fe(1) atom. The Ti(2)-Fe(1) bond length is 0.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Ti(2), one O(11), and one O(14) atom. The Fe(1)-O(11) bond length is 2.41 Å. The Fe(1)-O(14) bond length is 2.12 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Mg(1), one O(3), and one O(6) atom. The Fe(2)-O(3) bond length is 2.33 Å. The Fe(2)-O(6) bond length is 1.82 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one O(13), one O(7), and one O(8) atom. The P(1)-O(13) bond length is 1.95 Å. The P(1)-O(7) bond length is 1.62 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded in a 2-coordinate geometry to one O(10), one O(17), and one O(2) atom. The P(2)-O(10) bond length is 1.72 Å. The P(2)-O(17) bond length is 1.92 Å. The P(2)-O(2) bond length is 2.48 Å. In the third P site, P(3) is bonded in a 1-coordinate geometry to one O(13), one O(6), and one O(7) atom. The P(3)-O(13) bond length is 2.06 Å. The P(3)-O(6) bond length is 1.99 Å. The P(3)-O(7) bond length is 1.70 Å. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one Mg(2), one O(12), and one O(18) atom. The P(4)-O(12) bond length is 1.76 Å. The P(4)-O(18) bond length is 1.56 Å. In the fifth P site, P(5) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(20), one O(23), one O(5), and one O(8) atom. The P(5)-O(11) bond length is 2.48 Å. The P(5)-O(15) bond length is 1.92 Å. The P(5)-O(20) bond length is 2.25 Å. The P(5)-O(23) bond length is 2.18 Å. The P(5)-O(5) bond length is 2.09 Å. The P(5)-O(8) bond length is 2.18 Å. In the sixth P site, P(6) is bonded in a 2-coordinate geometry to one O(12), one O(18), and one O(9) atom. The P(6)-O(12) bond length is 1.66 Å. The P(6)-O(18) bond length is 1.17 Å. The P(6)-O(9) bond length is 1.17 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Mg(1) and one O(11) atom. The O(1)-O(11) bond length is 1.93 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one P(2), one O(22), and one O(4) atom. The O(2)-O(22) bond length is 1.72 Å. The O(2)-O(4) bond length is 1.29 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one O(23) atom. The O(3)-O(23) bond length is 1.41 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one P(5) and one O(8) atom. The O(5)-O(8) bond length is 1.59 Å. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Fe(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one P(1), one P(3), and one O(21) atom. The O(7)-O(21) bond length is 1.62 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one P(1), one P(5), and one O(5) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(6), one O(12), and one O(17) atom. The O(9)-O(12) bond length is 1.46 Å. The O(9)-O(17) bond length is 1.45 Å. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(2) and one O(16) atom. The O(10)-O(16) bond length is 1.76 Å. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Mg(2), one Fe(1), one P(5), and one O(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one P(4), one P(6), one O(19), and one O(9) atom. The O(12)-O(19) bond length is 1.48 Å. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one P(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Mg(2) and one Fe(1) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one P(5) and one O(16) atom. The O(15)-O(16) bond length is 1.24 Å. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one O(10), one O(15), and one O(20) atom. The O(16)-O(20) bond length is 1.01 Å. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one P(2) and one O(9) atom. In the eighteenth O site, O(18) is bonded in a distorted L-shaped geometry to one P(4) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Ti(1) and one O(12) atom. In the twentieth O site, O(20) is bonded in a 1-coordinate geometry to one P(5) and one O(16) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one O(23) and one O(7) atom. The O(21)-O(23) bond length is 1.89 Å. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one O(2) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one P(5), one O(21), and one O(3) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one Ti(1) atom.