The crystal structure described by MgSc3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent Mg(1) and six equivalent Sc(1) atoms to form MgMg6Sc6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Sc6 cuboctahedra, corners with twelve equivalent Sc(2)Sc12 cuboctahedra, edges with six equivalent Mg(1)Mg6Sc6 cuboctahedra, edges with twelve equivalent Sc(1)Mg3Sc9 cuboctahedra, faces with two equivalent Sc(2)Sc12 cuboctahedra, faces with six equivalent Mg(1)Mg6Sc6 cuboctahedra, and faces with twelve equivalent Sc(1)Mg3Sc9 cuboctahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent Mg(1), three equivalent Sc(2), and six equivalent Sc(1) atoms to form ScMg3Sc9 cuboctahedra that share corners with eighteen equivalent Sc(1)Mg3Sc9 cuboctahedra, edges with six equivalent Mg(1)Mg6Sc6 cuboctahedra, edges with six equivalent Sc(1)Mg3Sc9 cuboctahedra, edges with six equivalent Sc(2)Sc12 cuboctahedra, faces with six equivalent Mg(1)Mg6Sc6 cuboctahedra, faces with six equivalent Sc(2)Sc12 cuboctahedra, and faces with eight equivalent Sc(1)Mg3Sc9 cuboctahedra. In the second Sc site, Sc(2) is bonded to six equivalent Sc(1) and six equivalent Sc(2) atoms to form ScSc12 cuboctahedra that share corners with six equivalent Sc(2)Sc12 cuboctahedra, corners with twelve equivalent Mg(1)Mg6Sc6 cuboctahedra, edges with six equivalent Sc(2)Sc12 cuboctahedra, edges with twelve equivalent Sc(1)Mg3Sc9 cuboctahedra, faces with two equivalent Mg(1)Mg6Sc6 cuboctahedra, faces with six equivalent Sc(2)Sc12 cuboctahedra, and faces with twelve equivalent Sc(1)Mg3Sc9 cuboctahedra. is represented by the CIF file [CIF]
data_MgSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.281
_cell_length_b   3.281
_cell_length_c   10.645
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   99.225
_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  0.333  0.667  0.500  1.0
  Sc  Sc1  1  0.667  0.333  0.754  1.0
  Sc  Sc2  1  0.333  0.667  0.000  1.0
  Sc  Sc3  1  0.667  0.333  0.246  1.0
[/CIF]
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The crystal structure described by MgSc3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent Mg(1) and six equivalent Sc(1) atoms to form MgMg6Sc6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Sc6 cuboctahedra, corners with twelve equivalent Sc(2)Sc12 cuboctahedra, edges with six equivalent Mg(1)Mg6Sc6 cuboctahedra, edges with twelve equivalent Sc(1)Mg3Sc9 cuboctahedra, faces with two equivalent Sc(2)Sc12 cuboctahedra, faces with six equivalent Mg(1)Mg6Sc6 cuboctahedra, and faces with twelve equivalent Sc(1)Mg3Sc9 cuboctahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent Mg(1), three equivalent Sc(2), and six equivalent Sc(1) atoms to form ScMg3Sc9 cuboctahedra that share corners with eighteen equivalent Sc(1)Mg3Sc9 cuboctahedra, edges with six equivalent Mg(1)Mg6Sc6 cuboctahedra, edges with six equivalent Sc(1)Mg3Sc9 cuboctahedra, edges with six equivalent Sc(2)Sc12 cuboctahedra, faces with six equivalent Mg(1)Mg6Sc6 cuboctahedra, faces with six equivalent Sc(2)Sc12 cuboctahedra, and faces with eight equivalent Sc(1)Mg3Sc9 cuboctahedra. In the second Sc site, Sc(2) is bonded to six equivalent Sc(1) and six equivalent Sc(2) atoms to form ScSc12 cuboctahedra that share corners with six equivalent Sc(2)Sc12 cuboctahedra, corners with twelve equivalent Mg(1)Mg6Sc6 cuboctahedra, edges with six equivalent Sc(2)Sc12 cuboctahedra, edges with twelve equivalent Sc(1)Mg3Sc9 cuboctahedra, faces with two equivalent Mg(1)Mg6Sc6 cuboctahedra, faces with six equivalent Sc(2)Sc12 cuboctahedra, and faces with twelve equivalent Sc(1)Mg3Sc9 cuboctahedra. is represented by the CIF file [CIF]
data_MgSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.281
_cell_length_b   3.281
_cell_length_c   10.645
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   99.225
_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  0.333  0.667  0.500  1.0
  Sc  Sc1  1  0.667  0.333  0.754  1.0
  Sc  Sc2  1  0.333  0.667  0.000  1.0
  Sc  Sc3  1  0.667  0.333  0.246  1.0
[/CIF]
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