The structure described by MgScBO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Mg site, Mg(2) is bonded to one O(1), one O(7), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form ScO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), and two equivalent Sc(2) atoms to form OMg2Sc2 tetrahedra that share  a cornercorner with one O(7)MgSc2B tetrahedra, corners with two equivalent O(1)Mg2Sc2 tetrahedra, corners with two equivalent O(4)Mg2ScB tetrahedra, corners with four equivalent O(8)Mg2ScB tetrahedra, and edges with two equivalent O(2)Mg2Sc2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Mg(2), one Sc(1), and one Sc(2) atom to form distorted OMg2Sc2 trigonal pyramids that share  a cornercorner with one O(8)Mg2ScB tetrahedra, corners with three equivalent O(4)Mg2ScB tetrahedra, corners with four equivalent O(7)MgSc2B tetrahedra, corners with two equivalent O(2)Mg2Sc2 trigonal pyramids,  an edgeedge with one O(4)Mg2ScB tetrahedra, and edges with two equivalent O(1)Mg2Sc2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Sc(2), and one B(1) atom. In the fourth O site, O(4) is bonded to two equivalent Mg(2), one Sc(1), and one B(2) atom to form distorted OMg2ScB tetrahedra that share  a cornercorner with one O(8)Mg2ScB tetrahedra, corners with two equivalent O(1)Mg2Sc2 tetrahedra, corners with two equivalent O(4)Mg2ScB tetrahedra, corners with three equivalent O(2)Mg2Sc2 trigonal pyramids, edges with two equivalent O(7)MgSc2B tetrahedra, and  an edgeedge with one O(2)Mg2Sc2 trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one B(2) atom. In the seventh O site, O(7) is bonded to one Mg(2), two equivalent Sc(1), and one B(1) atom to form distorted OMgSc2B tetrahedra that share  a cornercorner with one O(1)Mg2Sc2 tetrahedra, corners with two equivalent O(7)MgSc2B tetrahedra, corners with four equivalent O(2)Mg2Sc2 trigonal pyramids, and edges with two equivalent O(4)Mg2ScB tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Mg(1), one Sc(2), and one B(2) atom to form distorted OMg2ScB tetrahedra that share  a cornercorner with one O(4)Mg2ScB tetrahedra, corners with two equivalent O(8)Mg2ScB tetrahedra, corners with four equivalent O(1)Mg2Sc2 tetrahedra, and  a cornercorner with one O(2)Mg2Sc2 trigonal pyramid. is represented by the CIF card [CIF]
data_MgScBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.262
_cell_length_b   9.526
_cell_length_c   9.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.569
_cell_formula_units_Z   4
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  0.500  0.442  0.098  1.0
  Mg  Mg1  1  0.500  0.558  0.598  1.0
  Mg  Mg2  1  0.500  0.819  0.119  1.0
  Mg  Mg3  1  0.500  0.181  0.619  1.0
  Sc  Sc4  1  0.000  0.057  0.903  1.0
  Sc  Sc5  1  0.000  0.943  0.403  1.0
  Sc  Sc6  1  0.000  0.667  0.892  1.0
  Sc  Sc7  1  0.000  0.333  0.392  1.0
  B  B8  1  0.500  0.128  0.175  1.0
  B  B9  1  0.500  0.872  0.675  1.0
  B  B10  1  0.000  0.374  0.826  1.0
  B  B11  1  0.000  0.626  0.326  1.0
  O  O12  1  0.500  0.366  0.510  1.0
  O  O13  1  0.500  0.634  0.010  1.0
  O  O14  1  0.000  0.132  0.486  1.0
  O  O15  1  0.000  0.868  0.986  1.0
  O  O16  1  0.500  0.259  0.234  1.0
  O  O17  1  0.500  0.741  0.734  1.0
  O  O18  1  0.000  0.241  0.763  1.0
  O  O19  1  0.000  0.759  0.263  1.0
  O  O20  1  0.500  0.115  0.029  1.0
  O  O21  1  0.500  0.885  0.529  1.0
  O  O22  1  0.000  0.390  0.969  1.0
  O  O23  1  0.000  0.610  0.469  1.0
  O  O24  1  0.500  0.003  0.253  1.0
  O  O25  1  0.500  0.997  0.753  1.0
  O  O26  1  0.000  0.496  0.743  1.0
  O  O27  1  0.000  0.504  0.243  1.0
[/CIF]
.
The structure described by MgScBO4 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Mg site, Mg(2) is bonded to one O(1), one O(7), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form ScO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(6), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), and two equivalent Sc(2) atoms to form OMg2Sc2 tetrahedra that share  a cornercorner with one O(7)MgSc2B tetrahedra, corners with two equivalent O(1)Mg2Sc2 tetrahedra, corners with two equivalent O(4)Mg2ScB tetrahedra, corners with four equivalent O(8)Mg2ScB tetrahedra, and edges with two equivalent O(2)Mg2Sc2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Mg(2), one Sc(1), and one Sc(2) atom to form distorted OMg2Sc2 trigonal pyramids that share  a cornercorner with one O(8)Mg2ScB tetrahedra, corners with three equivalent O(4)Mg2ScB tetrahedra, corners with four equivalent O(7)MgSc2B tetrahedra, corners with two equivalent O(2)Mg2Sc2 trigonal pyramids,  an edgeedge with one O(4)Mg2ScB tetrahedra, and edges with two equivalent O(1)Mg2Sc2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Sc(2), and one B(1) atom. In the fourth O site, O(4) is bonded to two equivalent Mg(2), one Sc(1), and one B(2) atom to form distorted OMg2ScB tetrahedra that share  a cornercorner with one O(8)Mg2ScB tetrahedra, corners with two equivalent O(1)Mg2Sc2 tetrahedra, corners with two equivalent O(4)Mg2ScB tetrahedra, corners with three equivalent O(2)Mg2Sc2 trigonal pyramids, edges with two equivalent O(7)MgSc2B tetrahedra, and  an edgeedge with one O(2)Mg2Sc2 trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one B(2) atom. In the seventh O site, O(7) is bonded to one Mg(2), two equivalent Sc(1), and one B(1) atom to form distorted OMgSc2B tetrahedra that share  a cornercorner with one O(1)Mg2Sc2 tetrahedra, corners with two equivalent O(7)MgSc2B tetrahedra, corners with four equivalent O(2)Mg2Sc2 trigonal pyramids, and edges with two equivalent O(4)Mg2ScB tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Mg(1), one Sc(2), and one B(2) atom to form distorted OMg2ScB tetrahedra that share  a cornercorner with one O(4)Mg2ScB tetrahedra, corners with two equivalent O(8)Mg2ScB tetrahedra, corners with four equivalent O(1)Mg2Sc2 tetrahedra, and  a cornercorner with one O(2)Mg2Sc2 trigonal pyramid. is represented by the CIF card [CIF]
data_MgScBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.262
_cell_length_b   9.526
_cell_length_c   9.542
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.569
_cell_formula_units_Z   4
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  0.500  0.442  0.098  1.0
  Mg  Mg1  1  0.500  0.558  0.598  1.0
  Mg  Mg2  1  0.500  0.819  0.119  1.0
  Mg  Mg3  1  0.500  0.181  0.619  1.0
  Sc  Sc4  1  0.000  0.057  0.903  1.0
  Sc  Sc5  1  0.000  0.943  0.403  1.0
  Sc  Sc6  1  0.000  0.667  0.892  1.0
  Sc  Sc7  1  0.000  0.333  0.392  1.0
  B  B8  1  0.500  0.128  0.175  1.0
  B  B9  1  0.500  0.872  0.675  1.0
  B  B10  1  0.000  0.374  0.826  1.0
  B  B11  1  0.000  0.626  0.326  1.0
  O  O12  1  0.500  0.366  0.510  1.0
  O  O13  1  0.500  0.634  0.010  1.0
  O  O14  1  0.000  0.132  0.486  1.0
  O  O15  1  0.000  0.868  0.986  1.0
  O  O16  1  0.500  0.259  0.234  1.0
  O  O17  1  0.500  0.741  0.734  1.0
  O  O18  1  0.000  0.241  0.763  1.0
  O  O19  1  0.000  0.759  0.263  1.0
  O  O20  1  0.500  0.115  0.029  1.0
  O  O21  1  0.500  0.885  0.529  1.0
  O  O22  1  0.000  0.390  0.969  1.0
  O  O23  1  0.000  0.610  0.469  1.0
  O  O24  1  0.500  0.003  0.253  1.0
  O  O25  1  0.500  0.997  0.753  1.0
  O  O26  1  0.000  0.496  0.743  1.0
  O  O27  1  0.000  0.504  0.243  1.0
[/CIF]
.