The material structure described by MgFe4(PO3)12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(21), one O(26), one O(29), one O(30), and one O(4) atom to form MgO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(11)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(9)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(33), one O(34), one O(4), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(11)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(19), one O(24), one O(25), one O(29), one O(30), and one O(36) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(10)O4 tetrahedra,  a cornercorner with one P(12)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(9)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(16), one O(20), one O(21), one O(26), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(11)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one P(9)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(18), one O(27), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one P(10)O4 tetrahedra,  a cornercorner with one P(12)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are twelve inequivalent P sites. In the first P site, P(1) is bonded to one O(26), one O(31), one O(35), and one O(36) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(12)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the second P site, P(2) is bonded to one O(23), one O(29), one O(32), and one O(33) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(10)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the third P site, P(3) is bonded to one O(2), one O(30), one O(31), and one O(34) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-54°. In the fourth P site, P(4) is bonded to one O(27), one O(28), one O(3), and one O(32) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(11)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fifth P site, P(5) is bonded to one O(10), one O(2), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the sixth P site, P(6) is bonded to one O(13), one O(17), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(10)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the seventh P site, P(7) is bonded to one O(11), one O(14), one O(15), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(12)O4 tetrahedra, and  a cornercorner with one P(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-41°. In the eighth P site, P(8) is bonded to one O(12), one O(13), one O(16), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(11)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-36°. In the ninth P site, P(9) is bonded to one O(10), one O(14), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-58°. In the tenth P site, P(10) is bonded to one O(17), one O(18), one O(23), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh P site, P(11) is bonded to one O(1), one O(20), one O(22), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the twelfth P site, P(12) is bonded to one O(24), one O(35), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(11) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(12) and one P(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one P(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(12) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(5) and one P(9) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Fe(4) and one P(7) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(8) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(6) and one P(8) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(7) and one P(9) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a distorted linear geometry to one Fe(3) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one P(10) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(10) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(9) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(11) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(3), and one P(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one P(11) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one P(10) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(12) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(10) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(3), and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one P(11) and one P(4) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one P(2) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(2), and one P(3) atom. In the thirty-first O site, O(31) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the thirty-second O site, O(32) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the thirty-third O site, O(33) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the thirty-fourth O site, O(34) is bonded in a linear geometry to one Fe(1) and one P(3) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one P(1) and one P(12) atom. In the thirty-sixth O site, O(36) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(1) atom. is represented by the CIF file [CIF]
data_MgFe4(PO3)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.565
_cell_length_b   8.644
_cell_length_c   8.759
_cell_angle_alpha   91.135
_cell_angle_beta   90.608
_cell_angle_gamma   91.389
_symmetry_Int_Tables_number   1
_cell_volume   648.086
_cell_formula_units_Z   1
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  0.652  0.628  0.611  1.0
  Fe  Fe1  1  0.882  0.652  0.337  1.0
  Fe  Fe2  1  0.628  0.349  0.853  1.0
  Fe  Fe3  1  0.361  0.867  0.657  1.0
  Fe  Fe4  1  0.129  0.140  0.148  1.0
  P  P5  1  0.686  0.974  0.807  1.0
  P  P6  1  0.703  0.320  0.433  1.0
  P  P7  1  0.803  0.696  0.944  1.0
  P  P8  1  0.818  0.021  0.326  1.0
  P  P9  1  0.033  0.681  0.693  1.0
  P  P10  1  0.189  0.512  0.194  1.0
  P  P11  1  0.205  0.188  0.551  1.0
  P  P12  1  0.298  0.803  0.055  1.0
  P  P13  1  0.313  0.484  0.691  1.0
  P  P14  1  0.464  0.320  0.185  1.0
  P  P15  1  0.530  0.826  0.322  1.0
  P  P16  1  0.964  0.173  0.805  1.0
  O  O17  1  0.626  0.695  0.382  1.0
  O  O18  1  0.968  0.725  0.858  1.0
  O  O19  1  0.896  0.889  0.401  1.0
  O  O20  1  0.896  0.636  0.591  1.0
  O  O21  1  0.049  0.210  0.647  1.0
  O  O22  1  0.103  0.371  0.127  1.0
  O  O23  1  0.081  0.118  0.920  1.0
  O  O24  1  0.119  0.598  0.325  1.0
  O  O25  1  0.138  0.811  0.640  1.0
  O  O26  1  0.138  0.535  0.731  1.0
  O  O27  1  0.162  0.151  0.389  1.0
  O  O28  1  0.190  0.913  0.132  1.0
  O  O29  1  0.224  0.630  0.056  1.0
  O  O30  1  0.279  0.362  0.553  1.0
  O  O31  1  0.314  0.087  0.640  1.0
  O  O32  1  0.349  0.831  0.894  1.0
  O  O33  1  0.362  0.464  0.244  1.0
  O  O34  1  0.357  0.187  0.135  1.0
  O  O35  1  0.386  0.406  0.823  1.0
  O  O36  1  0.407  0.881  0.430  1.0
  O  O37  1  0.404  0.623  0.628  1.0
  O  O38  1  0.455  0.781  0.159  1.0
  O  O39  1  0.542  0.274  0.344  1.0
  O  O40  1  0.864  0.306  0.845  1.0
  O  O41  1  0.588  0.375  0.080  1.0
  O  O42  1  0.608  0.868  0.683  1.0
  O  O43  1  0.899  0.097  0.194  1.0
  O  O44  1  0.644  0.965  0.268  1.0
  O  O45  1  0.655  0.385  0.588  1.0
  O  O46  1  0.697  0.595  0.841  1.0
  O  O47  1  0.732  0.867  0.947  1.0
  O  O48  1  0.773  0.150  0.454  1.0
  O  O49  1  0.811  0.420  0.343  1.0
  O  O50  1  0.837  0.655  0.103  1.0
  O  O51  1  0.855  0.025  0.746  1.0
  O  O52  1  0.592  0.106  0.859  1.0
[/CIF]
.
The material structure described by MgFe4(PO3)12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(21), one O(26), one O(29), one O(30), and one O(4) atom to form MgO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(11)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(9)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(33), one O(34), one O(4), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(11)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(19), one O(24), one O(25), one O(29), one O(30), and one O(36) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(10)O4 tetrahedra,  a cornercorner with one P(12)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(9)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(16), one O(20), one O(21), one O(26), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(11)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one P(9)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(18), one O(27), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one P(10)O4 tetrahedra,  a cornercorner with one P(12)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are twelve inequivalent P sites. In the first P site, P(1) is bonded to one O(26), one O(31), one O(35), and one O(36) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(12)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the second P site, P(2) is bonded to one O(23), one O(29), one O(32), and one O(33) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(10)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-64°. In the third P site, P(3) is bonded to one O(2), one O(30), one O(31), and one O(34) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-54°. In the fourth P site, P(4) is bonded to one O(27), one O(28), one O(3), and one O(32) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(11)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fifth P site, P(5) is bonded to one O(10), one O(2), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the sixth P site, P(6) is bonded to one O(13), one O(17), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(10)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the seventh P site, P(7) is bonded to one O(11), one O(14), one O(15), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(12)O4 tetrahedra, and  a cornercorner with one P(9)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-41°. In the eighth P site, P(8) is bonded to one O(12), one O(13), one O(16), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(11)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-36°. In the ninth P site, P(9) is bonded to one O(10), one O(14), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-58°. In the tenth P site, P(10) is bonded to one O(17), one O(18), one O(23), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh P site, P(11) is bonded to one O(1), one O(20), one O(22), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the twelfth P site, P(12) is bonded to one O(24), one O(35), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(11) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one P(3) and one P(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(12) and one P(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one P(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(12) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(5) and one P(9) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Fe(4) and one P(7) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(8) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(6) and one P(8) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(7) and one P(9) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a distorted linear geometry to one Fe(3) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one P(10) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(10) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(9) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(11) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(3), and one P(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one P(11) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one P(10) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(12) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(10) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(3), and one P(1) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one P(11) and one P(4) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one P(2) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(2), and one P(3) atom. In the thirty-first O site, O(31) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the thirty-second O site, O(32) is bonded in a bent 120 degrees geometry to one P(2) and one P(4) atom. In the thirty-third O site, O(33) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the thirty-fourth O site, O(34) is bonded in a linear geometry to one Fe(1) and one P(3) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one P(1) and one P(12) atom. In the thirty-sixth O site, O(36) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(1) atom. is represented by the CIF file [CIF]
data_MgFe4(PO3)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.565
_cell_length_b   8.644
_cell_length_c   8.759
_cell_angle_alpha   91.135
_cell_angle_beta   90.608
_cell_angle_gamma   91.389
_symmetry_Int_Tables_number   1
_cell_volume   648.086
_cell_formula_units_Z   1
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  0.652  0.628  0.611  1.0
  Fe  Fe1  1  0.882  0.652  0.337  1.0
  Fe  Fe2  1  0.628  0.349  0.853  1.0
  Fe  Fe3  1  0.361  0.867  0.657  1.0
  Fe  Fe4  1  0.129  0.140  0.148  1.0
  P  P5  1  0.686  0.974  0.807  1.0
  P  P6  1  0.703  0.320  0.433  1.0
  P  P7  1  0.803  0.696  0.944  1.0
  P  P8  1  0.818  0.021  0.326  1.0
  P  P9  1  0.033  0.681  0.693  1.0
  P  P10  1  0.189  0.512  0.194  1.0
  P  P11  1  0.205  0.188  0.551  1.0
  P  P12  1  0.298  0.803  0.055  1.0
  P  P13  1  0.313  0.484  0.691  1.0
  P  P14  1  0.464  0.320  0.185  1.0
  P  P15  1  0.530  0.826  0.322  1.0
  P  P16  1  0.964  0.173  0.805  1.0
  O  O17  1  0.626  0.695  0.382  1.0
  O  O18  1  0.968  0.725  0.858  1.0
  O  O19  1  0.896  0.889  0.401  1.0
  O  O20  1  0.896  0.636  0.591  1.0
  O  O21  1  0.049  0.210  0.647  1.0
  O  O22  1  0.103  0.371  0.127  1.0
  O  O23  1  0.081  0.118  0.920  1.0
  O  O24  1  0.119  0.598  0.325  1.0
  O  O25  1  0.138  0.811  0.640  1.0
  O  O26  1  0.138  0.535  0.731  1.0
  O  O27  1  0.162  0.151  0.389  1.0
  O  O28  1  0.190  0.913  0.132  1.0
  O  O29  1  0.224  0.630  0.056  1.0
  O  O30  1  0.279  0.362  0.553  1.0
  O  O31  1  0.314  0.087  0.640  1.0
  O  O32  1  0.349  0.831  0.894  1.0
  O  O33  1  0.362  0.464  0.244  1.0
  O  O34  1  0.357  0.187  0.135  1.0
  O  O35  1  0.386  0.406  0.823  1.0
  O  O36  1  0.407  0.881  0.430  1.0
  O  O37  1  0.404  0.623  0.628  1.0
  O  O38  1  0.455  0.781  0.159  1.0
  O  O39  1  0.542  0.274  0.344  1.0
  O  O40  1  0.864  0.306  0.845  1.0
  O  O41  1  0.588  0.375  0.080  1.0
  O  O42  1  0.608  0.868  0.683  1.0
  O  O43  1  0.899  0.097  0.194  1.0
  O  O44  1  0.644  0.965  0.268  1.0
  O  O45  1  0.655  0.385  0.588  1.0
  O  O46  1  0.697  0.595  0.841  1.0
  O  O47  1  0.732  0.867  0.947  1.0
  O  O48  1  0.773  0.150  0.454  1.0
  O  O49  1  0.811  0.420  0.343  1.0
  O  O50  1  0.837  0.655  0.103  1.0
  O  O51  1  0.855  0.025  0.746  1.0
  O  O52  1  0.592  0.106  0.859  1.0
[/CIF]
.