The crystal structure described by ThZr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded to six equivalent Th(1) and six equivalent Zr(2) atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent Th(1)Th6Zr6 cuboctahedra, corners with twelve equivalent Zr(1)Zr12 cuboctahedra, edges with six equivalent Th(1)Th6Zr6 cuboctahedra, edges with twelve equivalent Zr(2)Th3Zr9 cuboctahedra, faces with two equivalent Zr(1)Zr12 cuboctahedra, faces with six equivalent Th(1)Th6Zr6 cuboctahedra, and faces with twelve equivalent Zr(2)Th3Zr9 cuboctahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Zr(1) and six equivalent Zr(2) atoms to form ZrZr12 cuboctahedra that share corners with six equivalent Zr(1)Zr12 cuboctahedra, corners with twelve equivalent Th(1)Th6Zr6 cuboctahedra, edges with six equivalent Zr(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(2)Th3Zr9 cuboctahedra, faces with two equivalent Th(1)Th6Zr6 cuboctahedra, faces with six equivalent Zr(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(2)Th3Zr9 cuboctahedra. In the second Zr site, Zr(2) is bonded to three equivalent Th(1), three equivalent Zr(1), and six equivalent Zr(2) atoms to form ZrTh3Zr9 cuboctahedra that share corners with eighteen equivalent Zr(2)Th3Zr9 cuboctahedra, edges with six equivalent Th(1)Th6Zr6 cuboctahedra, edges with six equivalent Zr(2)Th3Zr9 cuboctahedra, edges with six equivalent Zr(1)Zr12 cuboctahedra, faces with six equivalent Th(1)Th6Zr6 cuboctahedra, faces with six equivalent Zr(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(2)Th3Zr9 cuboctahedra. is represented by the CIF card [CIF]
data_ThZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.312
_cell_length_b   3.312
_cell_length_c   10.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   102.482
_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
  Th  Th0  1  0.333  0.667  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.500  1.0
  Zr  Zr2  1  0.000  0.000  0.265  1.0
  Zr  Zr3  1  0.000  0.000  0.735  1.0
[/CIF]
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The crystal structure described by ThZr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. Th(1) is bonded to six equivalent Th(1) and six equivalent Zr(2) atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent Th(1)Th6Zr6 cuboctahedra, corners with twelve equivalent Zr(1)Zr12 cuboctahedra, edges with six equivalent Th(1)Th6Zr6 cuboctahedra, edges with twelve equivalent Zr(2)Th3Zr9 cuboctahedra, faces with two equivalent Zr(1)Zr12 cuboctahedra, faces with six equivalent Th(1)Th6Zr6 cuboctahedra, and faces with twelve equivalent Zr(2)Th3Zr9 cuboctahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Zr(1) and six equivalent Zr(2) atoms to form ZrZr12 cuboctahedra that share corners with six equivalent Zr(1)Zr12 cuboctahedra, corners with twelve equivalent Th(1)Th6Zr6 cuboctahedra, edges with six equivalent Zr(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(2)Th3Zr9 cuboctahedra, faces with two equivalent Th(1)Th6Zr6 cuboctahedra, faces with six equivalent Zr(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(2)Th3Zr9 cuboctahedra. In the second Zr site, Zr(2) is bonded to three equivalent Th(1), three equivalent Zr(1), and six equivalent Zr(2) atoms to form ZrTh3Zr9 cuboctahedra that share corners with eighteen equivalent Zr(2)Th3Zr9 cuboctahedra, edges with six equivalent Th(1)Th6Zr6 cuboctahedra, edges with six equivalent Zr(2)Th3Zr9 cuboctahedra, edges with six equivalent Zr(1)Zr12 cuboctahedra, faces with six equivalent Th(1)Th6Zr6 cuboctahedra, faces with six equivalent Zr(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(2)Th3Zr9 cuboctahedra. is represented by the CIF card [CIF]
data_ThZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.312
_cell_length_b   3.312
_cell_length_c   10.785
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   102.482
_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
  Th  Th0  1  0.333  0.667  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.500  1.0
  Zr  Zr2  1  0.000  0.000  0.265  1.0
  Zr  Zr3  1  0.000  0.000  0.735  1.0
[/CIF]
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