The material described by MgSc4(FeO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(3), one O(6), and one O(8) atom. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second Sc site, Sc(2) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted ScO6 pentagonal pyramids that share  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the third Sc site, Sc(3) is bonded to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom to form distorted ScO6 pentagonal pyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the fourth Sc site, Sc(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(2), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one Sc(3)O6 pentagonal pyramid,  an edgeedge with one Sc(2)O6 pentagonal pyramid, and  an edgeedge with one Sc(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 35-56°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(3), one O(5), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Sc(2)O6 pentagonal pyramid,  a cornercorner with one Sc(3)O6 pentagonal pyramid, corners with four equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Sc(2)O6 pentagonal pyramid, and  an edgeedge with one Sc(3)O6 pentagonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Sc(1), one Sc(2), one Fe(2), and one Fe(4) atom to form OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)MgSc2Fe tetrahedra,  a cornercorner with one O(7)Sc2Fe2 tetrahedra, corners with two equivalent O(11)Sc2Fe2 trigonal pyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(7)Sc2Fe2 tetrahedra, and edges with two equivalent O(4)Sc2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded to one Sc(1), one Sc(2), one Fe(2), and one Fe(4) atom to form distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)MgSc2Fe tetrahedra, corners with three equivalent O(7)Sc2Fe2 tetrahedra, corners with two equivalent O(11)Sc2Fe2 trigonal pyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(2)Sc2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Sc(3), one Sc(4), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgSc2Fe tetrahedra. In the seventh O site, O(7) is bonded to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom to form distorted OSc2Fe2 tetrahedra that share  a cornercorner with one O(6)MgSc2Fe tetrahedra,  a cornercorner with one O(11)Sc2Fe2 trigonal pyramid,  a cornercorner with one O(2)Sc2Fe2 trigonal pyramid,  a cornercorner with one O(9)Sc2Fe2 trigonal pyramid, corners with three equivalent O(4)Sc2Fe2 trigonal pyramids, and  an edgeedge with one O(2)Sc2Fe2 trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Mg(1), one Sc(3), one Sc(4), and one Fe(1) atom. In the ninth O site, O(9) is bonded to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(7)Sc2Fe2 tetrahedra, corners with three equivalent O(6)MgSc2Fe tetrahedra, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids, corners with two equivalent O(4)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(11)Sc2Fe2 trigonal pyramids. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom. In the eleventh O site, O(11) is bonded to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)MgSc2Fe tetrahedra,  a cornercorner with one O(7)Sc2Fe2 tetrahedra, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids, corners with two equivalent O(4)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(6)MgSc2Fe tetrahedra, and edges with two equivalent O(9)Sc2Fe2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgSc4(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.453
_cell_length_c   8.609
_cell_angle_alpha   88.689
_cell_angle_beta   92.706
_cell_angle_gamma   88.581
_symmetry_Int_Tables_number   1
_cell_volume   241.313
_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  0.403  0.149  0.121  1.0
  Sc  Sc1  1  0.057  0.924  0.744  1.0
  Sc  Sc2  1  0.448  0.422  0.755  1.0
  Sc  Sc3  1  0.544  0.610  0.264  1.0
  Sc  Sc4  1  0.922  0.081  0.274  1.0
  Fe  Fe5  1  0.985  0.494  0.996  1.0
  Fe  Fe6  1  0.037  0.505  0.471  1.0
  Fe  Fe7  1  0.587  0.881  0.895  1.0
  Fe  Fe8  1  0.496  0.013  0.508  1.0
  O  O9  1  0.186  0.419  0.263  1.0
  O  O10  1  0.203  0.217  0.587  1.0
  O  O11  1  0.235  0.164  0.909  1.0
  O  O12  1  0.291  0.709  0.593  1.0
  O  O13  1  0.275  0.669  0.904  1.0
  O  O14  1  0.300  0.935  0.298  1.0
  O  O15  1  0.681  0.093  0.715  1.0
  O  O16  1  0.701  0.359  0.114  1.0
  O  O17  1  0.710  0.309  0.418  1.0
  O  O18  1  0.716  0.872  0.116  1.0
  O  O19  1  0.793  0.800  0.426  1.0
  O  O20  1  0.793  0.611  0.779  1.0
[/CIF]
.
The material described by MgSc4(FeO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(3), one O(6), and one O(8) atom. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second Sc site, Sc(2) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted ScO6 pentagonal pyramids that share  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the third Sc site, Sc(3) is bonded to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom to form distorted ScO6 pentagonal pyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the fourth Sc site, Sc(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(2), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one Sc(3)O6 pentagonal pyramid,  an edgeedge with one Sc(2)O6 pentagonal pyramid, and  an edgeedge with one Sc(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 35-56°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(3), one O(5), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Sc(2)O6 pentagonal pyramid,  a cornercorner with one Sc(3)O6 pentagonal pyramid, corners with four equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Sc(2)O6 pentagonal pyramid, and  an edgeedge with one Sc(3)O6 pentagonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Sc(1), one Sc(2), one Fe(2), and one Fe(4) atom to form OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)MgSc2Fe tetrahedra,  a cornercorner with one O(7)Sc2Fe2 tetrahedra, corners with two equivalent O(11)Sc2Fe2 trigonal pyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(7)Sc2Fe2 tetrahedra, and edges with two equivalent O(4)Sc2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded to one Sc(1), one Sc(2), one Fe(2), and one Fe(4) atom to form distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)MgSc2Fe tetrahedra, corners with three equivalent O(7)Sc2Fe2 tetrahedra, corners with two equivalent O(11)Sc2Fe2 trigonal pyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(2)Sc2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Sc(3), one Sc(4), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgSc2Fe tetrahedra. In the seventh O site, O(7) is bonded to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom to form distorted OSc2Fe2 tetrahedra that share  a cornercorner with one O(6)MgSc2Fe tetrahedra,  a cornercorner with one O(11)Sc2Fe2 trigonal pyramid,  a cornercorner with one O(2)Sc2Fe2 trigonal pyramid,  a cornercorner with one O(9)Sc2Fe2 trigonal pyramid, corners with three equivalent O(4)Sc2Fe2 trigonal pyramids, and  an edgeedge with one O(2)Sc2Fe2 trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Mg(1), one Sc(3), one Sc(4), and one Fe(1) atom. In the ninth O site, O(9) is bonded to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(7)Sc2Fe2 tetrahedra, corners with three equivalent O(6)MgSc2Fe tetrahedra, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids, corners with two equivalent O(4)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(11)Sc2Fe2 trigonal pyramids. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mg(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom. In the eleventh O site, O(11) is bonded to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)MgSc2Fe tetrahedra,  a cornercorner with one O(7)Sc2Fe2 tetrahedra, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids, corners with two equivalent O(4)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(6)MgSc2Fe tetrahedra, and edges with two equivalent O(9)Sc2Fe2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom. is represented by the CIF card [CIF]
data_MgSc4(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.453
_cell_length_c   8.609
_cell_angle_alpha   88.689
_cell_angle_beta   92.706
_cell_angle_gamma   88.581
_symmetry_Int_Tables_number   1
_cell_volume   241.313
_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  0.403  0.149  0.121  1.0
  Sc  Sc1  1  0.057  0.924  0.744  1.0
  Sc  Sc2  1  0.448  0.422  0.755  1.0
  Sc  Sc3  1  0.544  0.610  0.264  1.0
  Sc  Sc4  1  0.922  0.081  0.274  1.0
  Fe  Fe5  1  0.985  0.494  0.996  1.0
  Fe  Fe6  1  0.037  0.505  0.471  1.0
  Fe  Fe7  1  0.587  0.881  0.895  1.0
  Fe  Fe8  1  0.496  0.013  0.508  1.0
  O  O9  1  0.186  0.419  0.263  1.0
  O  O10  1  0.203  0.217  0.587  1.0
  O  O11  1  0.235  0.164  0.909  1.0
  O  O12  1  0.291  0.709  0.593  1.0
  O  O13  1  0.275  0.669  0.904  1.0
  O  O14  1  0.300  0.935  0.298  1.0
  O  O15  1  0.681  0.093  0.715  1.0
  O  O16  1  0.701  0.359  0.114  1.0
  O  O17  1  0.710  0.309  0.418  1.0
  O  O18  1  0.716  0.872  0.116  1.0
  O  O19  1  0.793  0.800  0.426  1.0
  O  O20  1  0.793  0.611  0.779  1.0
[/CIF]
.