The crystal structure described by Mg3ScZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 16-coordinate geometry to one Mg(2), three equivalent Sc(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the second Mg site, Mg(2) is bonded in a 16-coordinate geometry to one Mg(1), three equivalent Mg(3), three equivalent Zn(1), three equivalent Zn(4), and six equivalent Zn(2) atoms. In the third Mg site, Mg(3) is bonded in a 16-coordinate geometry to three equivalent Mg(2), one Sc(1), three equivalent Zn(2), three equivalent Zn(4), and six equivalent Zn(1) atoms. Sc(1) is bonded in a 16-coordinate geometry to one Mg(3), three equivalent Mg(1), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Mg(1), one Mg(2), two equivalent Mg(3), two equivalent Sc(1), one Zn(3), one Zn(4), and four equivalent Zn(1) atoms to form ZnMg4Sc2Zn6 cuboctahedra that share corners with two equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, corners with two equivalent Zn(4)Mg6Zn6 cuboctahedra, corners with four equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, corners with ten equivalent Zn(2)Mg5ScZn6 cuboctahedra, edges with two equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, edges with four equivalent Zn(2)Mg5ScZn6 cuboctahedra, faces with three equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, faces with three equivalent Zn(4)Mg6Zn6 cuboctahedra, faces with four equivalent Zn(2)Mg5ScZn6 cuboctahedra, and faces with eight equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), one Sc(1), one Zn(3), one Zn(4), and four equivalent Zn(2) atoms to form ZnMg5ScZn6 cuboctahedra that share corners with two equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, corners with two equivalent Zn(4)Mg6Zn6 cuboctahedra, corners with four equivalent Zn(2)Mg5ScZn6 cuboctahedra, corners with ten equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, edges with two equivalent Zn(2)Mg5ScZn6 cuboctahedra, edges with four equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, faces with three equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, faces with three equivalent Zn(4)Mg6Zn6 cuboctahedra, faces with four equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, and faces with eight equivalent Zn(2)Mg5ScZn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to three equivalent Mg(1), three equivalent Sc(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnMg3Sc3Zn6 cuboctahedra that share corners with six equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, corners with six equivalent Zn(2)Mg5ScZn6 cuboctahedra, edges with six equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, faces with two equivalent Zn(4)Mg6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Mg5ScZn6 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to three equivalent Mg(2), three equivalent Mg(3), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnMg6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, corners with six equivalent Zn(2)Mg5ScZn6 cuboctahedra, edges with six equivalent Zn(4)Mg6Zn6 cuboctahedra, faces with two equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, faces with nine equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Mg5ScZn6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3ScZn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.156
_cell_length_c   8.436
_cell_angle_alpha   89.999
_cell_angle_beta   90.002
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   194.204
_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  0.437  1.0
  Mg  Mg1  1  0.333  0.667  0.062  1.0
  Mg  Mg2  1  0.667  0.333  0.933  1.0
  Sc  Sc3  1  0.667  0.333  0.559  1.0
  Zn  Zn4  1  0.169  0.338  0.750  1.0
  Zn  Zn5  1  0.169  0.831  0.750  1.0
  Zn  Zn6  1  0.662  0.831  0.750  1.0
  Zn  Zn7  1  0.829  0.659  0.251  1.0
  Zn  Zn8  1  0.830  0.170  0.251  1.0
  Zn  Zn9  1  0.341  0.171  0.251  1.0
  Zn  Zn10  1  0.000  1.000  0.501  1.0
  Zn  Zn11  1  1.000  0.000  0.005  1.0
[/CIF]
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The crystal structure described by Mg3ScZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 16-coordinate geometry to one Mg(2), three equivalent Sc(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the second Mg site, Mg(2) is bonded in a 16-coordinate geometry to one Mg(1), three equivalent Mg(3), three equivalent Zn(1), three equivalent Zn(4), and six equivalent Zn(2) atoms. In the third Mg site, Mg(3) is bonded in a 16-coordinate geometry to three equivalent Mg(2), one Sc(1), three equivalent Zn(2), three equivalent Zn(4), and six equivalent Zn(1) atoms. Sc(1) is bonded in a 16-coordinate geometry to one Mg(3), three equivalent Mg(1), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Mg(1), one Mg(2), two equivalent Mg(3), two equivalent Sc(1), one Zn(3), one Zn(4), and four equivalent Zn(1) atoms to form ZnMg4Sc2Zn6 cuboctahedra that share corners with two equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, corners with two equivalent Zn(4)Mg6Zn6 cuboctahedra, corners with four equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, corners with ten equivalent Zn(2)Mg5ScZn6 cuboctahedra, edges with two equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, edges with four equivalent Zn(2)Mg5ScZn6 cuboctahedra, faces with three equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, faces with three equivalent Zn(4)Mg6Zn6 cuboctahedra, faces with four equivalent Zn(2)Mg5ScZn6 cuboctahedra, and faces with eight equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), one Sc(1), one Zn(3), one Zn(4), and four equivalent Zn(2) atoms to form ZnMg5ScZn6 cuboctahedra that share corners with two equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, corners with two equivalent Zn(4)Mg6Zn6 cuboctahedra, corners with four equivalent Zn(2)Mg5ScZn6 cuboctahedra, corners with ten equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, edges with two equivalent Zn(2)Mg5ScZn6 cuboctahedra, edges with four equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, faces with three equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, faces with three equivalent Zn(4)Mg6Zn6 cuboctahedra, faces with four equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, and faces with eight equivalent Zn(2)Mg5ScZn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to three equivalent Mg(1), three equivalent Sc(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnMg3Sc3Zn6 cuboctahedra that share corners with six equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, corners with six equivalent Zn(2)Mg5ScZn6 cuboctahedra, edges with six equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, faces with two equivalent Zn(4)Mg6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Mg5ScZn6 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to three equivalent Mg(2), three equivalent Mg(3), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnMg6Zn6 cuboctahedra that share corners with six equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, corners with six equivalent Zn(2)Mg5ScZn6 cuboctahedra, edges with six equivalent Zn(4)Mg6Zn6 cuboctahedra, faces with two equivalent Zn(3)Mg3Sc3Zn6 cuboctahedra, faces with nine equivalent Zn(1)Mg4Sc2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Mg5ScZn6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3ScZn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.156
_cell_length_c   8.436
_cell_angle_alpha   89.999
_cell_angle_beta   90.002
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   194.204
_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  0.437  1.0
  Mg  Mg1  1  0.333  0.667  0.062  1.0
  Mg  Mg2  1  0.667  0.333  0.933  1.0
  Sc  Sc3  1  0.667  0.333  0.559  1.0
  Zn  Zn4  1  0.169  0.338  0.750  1.0
  Zn  Zn5  1  0.169  0.831  0.750  1.0
  Zn  Zn6  1  0.662  0.831  0.750  1.0
  Zn  Zn7  1  0.829  0.659  0.251  1.0
  Zn  Zn8  1  0.830  0.170  0.251  1.0
  Zn  Zn9  1  0.341  0.171  0.251  1.0
  Zn  Zn10  1  0.000  1.000  0.501  1.0
  Zn  Zn11  1  1.000  0.000  0.005  1.0
[/CIF]
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