The material described by MgSc4(FeO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(10), one O(11), and one O(6) atom to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-74°. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(7) atom. In the second Sc site, Sc(2) 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 third Sc site, Sc(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. In the fourth Sc site, Sc(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), 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 in a 4-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-55°. 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 corners with two equivalent Fe(3)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-55°. 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 distorted OSc2Fe2 tetrahedra that share corners with three equivalent O(12)Sc2Fe2 tetrahedra,  a cornercorner with one O(6)MgScFe2 trigonal pyramid, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and  an edgeedge with one O(3)Sc2Fe2 tetrahedra. In the third O site, O(3) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom to form distorted OSc2Fe2 tetrahedra that share corners with three equivalent O(12)Sc2Fe2 tetrahedra,  a cornercorner with one O(6)MgScFe2 trigonal pyramid, corners with two equivalent O(8)Sc2Fe2 trigonal pyramids, and  an edgeedge with one O(2)Sc2Fe2 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), 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 Fe(3), and one Fe(4) atom to form distorted corner-sharing OMgScFe2 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded to one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom to form distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Sc2Fe2 tetrahedra, corners with two equivalent O(3)Sc2Fe2 tetrahedra, corners with two equivalent O(6)MgScFe2 trigonal pyramids, and  an edgeedge with one O(9)Sc2Fe2 trigonal pyramid. 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 distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Sc2Fe2 tetrahedra, corners with two equivalent O(2)Sc2Fe2 tetrahedra, corners with two equivalent O(6)MgScFe2 trigonal pyramids, and  an edgeedge with one O(8)Sc2Fe2 trigonal pyramid. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Mg(1), one Sc(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Mg(1), one Sc(1), one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom. In the twelfth O site, O(12) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(2) atom to form corner-sharing OSc2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_MgSc4(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.351
_cell_length_b   5.599
_cell_length_c   7.836
_cell_angle_alpha   89.956
_cell_angle_beta   90.095
_cell_angle_gamma   95.847
_symmetry_Int_Tables_number   1
_cell_volume   233.568
_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  0.056  0.729  0.254  1.0
  Sc  Sc1  1  0.988  0.935  0.750  1.0
  Sc  Sc2  1  0.456  0.421  0.750  1.0
  Sc  Sc3  1  0.524  0.555  0.251  1.0
  Sc  Sc4  1  0.867  0.137  0.249  1.0
  Fe  Fe5  1  0.993  0.461  0.963  1.0
  Fe  Fe6  1  0.992  0.457  0.541  1.0
  Fe  Fe7  1  0.483  0.981  0.990  1.0
  Fe  Fe8  1  0.485  0.980  0.510  1.0
  O  O9  1  0.152  0.409  0.248  1.0
  O  O10  1  0.201  0.160  0.583  1.0
  O  O11  1  0.201  0.162  0.915  1.0
  O  O12  1  0.320  0.662  0.568  1.0
  O  O13  1  0.320  0.666  0.926  1.0
  O  O14  1  0.381  0.908  0.249  1.0
  O  O15  1  0.648  0.073  0.750  1.0
  O  O16  1  0.666  0.312  0.077  1.0
  O  O17  1  0.668  0.312  0.423  1.0
  O  O18  1  0.810  0.830  0.082  1.0
  O  O19  1  0.809  0.832  0.421  1.0
  O  O20  1  0.819  0.579  0.750  1.0
[/CIF]
.
The material described by MgSc4(FeO3)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(10), one O(11), and one O(6) atom to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-74°. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(12), one O(2), one O(3), and one O(7) atom. In the second Sc site, Sc(2) 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 third Sc site, Sc(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. In the fourth Sc site, Sc(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), 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 in a 4-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-55°. 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 corners with two equivalent Fe(3)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-55°. 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 distorted OSc2Fe2 tetrahedra that share corners with three equivalent O(12)Sc2Fe2 tetrahedra,  a cornercorner with one O(6)MgScFe2 trigonal pyramid, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and  an edgeedge with one O(3)Sc2Fe2 tetrahedra. In the third O site, O(3) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom to form distorted OSc2Fe2 tetrahedra that share corners with three equivalent O(12)Sc2Fe2 tetrahedra,  a cornercorner with one O(6)MgScFe2 trigonal pyramid, corners with two equivalent O(8)Sc2Fe2 trigonal pyramids, and  an edgeedge with one O(2)Sc2Fe2 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), 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 Fe(3), and one Fe(4) atom to form distorted corner-sharing OMgScFe2 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded to one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom to form distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Sc2Fe2 tetrahedra, corners with two equivalent O(3)Sc2Fe2 tetrahedra, corners with two equivalent O(6)MgScFe2 trigonal pyramids, and  an edgeedge with one O(9)Sc2Fe2 trigonal pyramid. 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 distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Sc2Fe2 tetrahedra, corners with two equivalent O(2)Sc2Fe2 tetrahedra, corners with two equivalent O(6)MgScFe2 trigonal pyramids, and  an edgeedge with one O(8)Sc2Fe2 trigonal pyramid. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Mg(1), one Sc(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Mg(1), one Sc(1), one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom. In the twelfth O site, O(12) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(2) atom to form corner-sharing OSc2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_MgSc4(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.351
_cell_length_b   5.599
_cell_length_c   7.836
_cell_angle_alpha   89.956
_cell_angle_beta   90.095
_cell_angle_gamma   95.847
_symmetry_Int_Tables_number   1
_cell_volume   233.568
_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  0.056  0.729  0.254  1.0
  Sc  Sc1  1  0.988  0.935  0.750  1.0
  Sc  Sc2  1  0.456  0.421  0.750  1.0
  Sc  Sc3  1  0.524  0.555  0.251  1.0
  Sc  Sc4  1  0.867  0.137  0.249  1.0
  Fe  Fe5  1  0.993  0.461  0.963  1.0
  Fe  Fe6  1  0.992  0.457  0.541  1.0
  Fe  Fe7  1  0.483  0.981  0.990  1.0
  Fe  Fe8  1  0.485  0.980  0.510  1.0
  O  O9  1  0.152  0.409  0.248  1.0
  O  O10  1  0.201  0.160  0.583  1.0
  O  O11  1  0.201  0.162  0.915  1.0
  O  O12  1  0.320  0.662  0.568  1.0
  O  O13  1  0.320  0.666  0.926  1.0
  O  O14  1  0.381  0.908  0.249  1.0
  O  O15  1  0.648  0.073  0.750  1.0
  O  O16  1  0.666  0.312  0.077  1.0
  O  O17  1  0.668  0.312  0.423  1.0
  O  O18  1  0.810  0.830  0.082  1.0
  O  O19  1  0.809  0.832  0.421  1.0
  O  O20  1  0.819  0.579  0.750  1.0
[/CIF]
.