The material structure described by ThMg2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(3); four equivalent Mg(1); two equivalent Th(1); and four Th(2,2) atoms to form a mixture of face, corner, and edge-sharing MgTh6Mg6 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(3); four equivalent Mg(2); two equivalent Th(2); and four Th(1,1) atoms to form a mixture of face, corner, and edge-sharing MgTh6Mg6 cuboctahedra. In the third Mg site, Mg(3) is bonded to three equivalent Mg(1), three equivalent Mg(2), three equivalent Th(1), and three equivalent Th(2) atoms to form a mixture of face, corner, and edge-sharing MgTh6Mg6 cuboctahedra. There are four inequivalent Th sites. In the first Th site, Th(1) is bonded in a 16-coordinate geometry to three equivalent Mg(1), three equivalent Mg(3), six equivalent Mg(2), one Th(1), and three equivalent Th(2) atoms. In the second Th site, Th(2) is bonded in a 16-coordinate geometry to three equivalent Mg(2), three equivalent Mg(3), six equivalent Mg(1), one Th(2), and three equivalent Th(1) atoms. In the third Th site, Th(1) is bonded in a 16-coordinate geometry to three equivalent Mg(1), three equivalent Mg(3), six equivalent Mg(2), one Th(1), and three equivalent Th(2) atoms. In the fourth Th site, Th(2) is bonded in a 16-coordinate geometry to three equivalent Mg(2), three equivalent Mg(3), six equivalent Mg(1), one Th(2), and three equivalent Th(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.081
_cell_length_b   6.081
_cell_length_c   19.470
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   623.484
_cell_formula_units_Z   8
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
  Th  Th0  1  0.333  0.667  0.843  1.0
  Th  Th1  1  0.000  0.000  0.091  1.0
  Th  Th2  1  0.000  0.000  0.909  1.0
  Th  Th3  1  0.667  0.333  0.157  1.0
  Th  Th4  1  0.000  0.000  0.591  1.0
  Th  Th5  1  0.667  0.333  0.343  1.0
  Th  Th6  1  0.000  0.000  0.409  1.0
  Th  Th7  1  0.333  0.667  0.657  1.0
  Mg  Mg8  1  0.500  0.500  0.500  1.0
  Mg  Mg9  1  0.839  0.161  0.750  1.0
  Mg  Mg10  1  0.667  0.333  0.874  1.0
  Mg  Mg11  1  0.161  0.322  0.250  1.0
  Mg  Mg12  1  0.322  0.161  0.750  1.0
  Mg  Mg13  1  0.839  0.678  0.750  1.0
  Mg  Mg14  1  0.500  0.000  0.500  1.0
  Mg  Mg15  1  0.678  0.839  0.250  1.0
  Mg  Mg16  1  0.500  0.500  0.000  1.0
  Mg  Mg17  1  0.161  0.839  0.250  1.0
  Mg  Mg18  1  0.333  0.667  0.374  1.0
  Mg  Mg19  1  0.000  0.500  0.000  1.0
  Mg  Mg20  1  0.667  0.333  0.626  1.0
  Mg  Mg21  1  0.000  0.500  0.500  1.0
  Mg  Mg22  1  0.333  0.667  0.126  1.0
  Mg  Mg23  1  0.500  0.000  0.000  1.0
[/CIF]
.
The material structure described by ThMg2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(3); four equivalent Mg(1); two equivalent Th(1); and four Th(2,2) atoms to form a mixture of face, corner, and edge-sharing MgTh6Mg6 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(3); four equivalent Mg(2); two equivalent Th(2); and four Th(1,1) atoms to form a mixture of face, corner, and edge-sharing MgTh6Mg6 cuboctahedra. In the third Mg site, Mg(3) is bonded to three equivalent Mg(1), three equivalent Mg(2), three equivalent Th(1), and three equivalent Th(2) atoms to form a mixture of face, corner, and edge-sharing MgTh6Mg6 cuboctahedra. There are four inequivalent Th sites. In the first Th site, Th(1) is bonded in a 16-coordinate geometry to three equivalent Mg(1), three equivalent Mg(3), six equivalent Mg(2), one Th(1), and three equivalent Th(2) atoms. In the second Th site, Th(2) is bonded in a 16-coordinate geometry to three equivalent Mg(2), three equivalent Mg(3), six equivalent Mg(1), one Th(2), and three equivalent Th(1) atoms. In the third Th site, Th(1) is bonded in a 16-coordinate geometry to three equivalent Mg(1), three equivalent Mg(3), six equivalent Mg(2), one Th(1), and three equivalent Th(2) atoms. In the fourth Th site, Th(2) is bonded in a 16-coordinate geometry to three equivalent Mg(2), three equivalent Mg(3), six equivalent Mg(1), one Th(2), and three equivalent Th(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.081
_cell_length_b   6.081
_cell_length_c   19.470
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   623.484
_cell_formula_units_Z   8
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
  Th  Th0  1  0.333  0.667  0.843  1.0
  Th  Th1  1  0.000  0.000  0.091  1.0
  Th  Th2  1  0.000  0.000  0.909  1.0
  Th  Th3  1  0.667  0.333  0.157  1.0
  Th  Th4  1  0.000  0.000  0.591  1.0
  Th  Th5  1  0.667  0.333  0.343  1.0
  Th  Th6  1  0.000  0.000  0.409  1.0
  Th  Th7  1  0.333  0.667  0.657  1.0
  Mg  Mg8  1  0.500  0.500  0.500  1.0
  Mg  Mg9  1  0.839  0.161  0.750  1.0
  Mg  Mg10  1  0.667  0.333  0.874  1.0
  Mg  Mg11  1  0.161  0.322  0.250  1.0
  Mg  Mg12  1  0.322  0.161  0.750  1.0
  Mg  Mg13  1  0.839  0.678  0.750  1.0
  Mg  Mg14  1  0.500  0.000  0.500  1.0
  Mg  Mg15  1  0.678  0.839  0.250  1.0
  Mg  Mg16  1  0.500  0.500  0.000  1.0
  Mg  Mg17  1  0.161  0.839  0.250  1.0
  Mg  Mg18  1  0.333  0.667  0.374  1.0
  Mg  Mg19  1  0.000  0.500  0.000  1.0
  Mg  Mg20  1  0.667  0.333  0.626  1.0
  Mg  Mg21  1  0.000  0.500  0.500  1.0
  Mg  Mg22  1  0.333  0.667  0.126  1.0
  Mg  Mg23  1  0.500  0.000  0.000  1.0
[/CIF]
.