The compound described by ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Th(1) is bonded in a 16-coordinate geometry to three equivalent Th(1), one Y(1), three equivalent Re(1), and nine equivalent Re(3) atoms. Y(1) is bonded in a 12-coordinate geometry to one Th(1), three equivalent Re(2), and nine equivalent Re(3) atoms. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to six equivalent Th(1) and six equivalent Re(3) atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent Re(3)Y3Th3Re6 cuboctahedra, edges with six equivalent Re(1)Th6Re6 cuboctahedra, faces with two equivalent Re(2)Y6Re6 cuboctahedra, and faces with eighteen equivalent Re(3)Y3Th3Re6 cuboctahedra. In the second Re site, Re(2) is bonded to six equivalent Y(1) and six equivalent Re(3) atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent Re(3)Y3Th3Re6 cuboctahedra, edges with six equivalent Re(2)Y6Re6 cuboctahedra, faces with two equivalent Re(1)Th6Re6 cuboctahedra, and faces with eighteen equivalent Re(3)Y3Th3Re6 cuboctahedra. In the third Re site, Re(3) is bonded to three equivalent Th(1), three equivalent Y(1), one Re(1), one Re(2), and four equivalent Re(3) atoms to form ReY3Th3Re6 cuboctahedra that share corners with two equivalent Re(1)Th6Re6 cuboctahedra, corners with two equivalent Re(2)Y6Re6 cuboctahedra, corners with fourteen equivalent Re(3)Y3Th3Re6 cuboctahedra, edges with six equivalent Re(3)Y3Th3Re6 cuboctahedra, faces with three equivalent Re(1)Th6Re6 cuboctahedra, faces with three equivalent Re(2)Y6Re6 cuboctahedra, and faces with twelve equivalent Re(3)Y3Th3Re6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YThRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.411
_cell_length_b   5.411
_cell_length_c   9.185
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   232.899
_cell_formula_units_Z   2
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
  Y  Y0  1  0.667  0.333  0.937  1.0
  Y  Y1  1  0.333  0.667  0.063  1.0
  Th  Th2  1  0.333  0.667  0.440  1.0
  Th  Th3  1  0.667  0.333  0.560  1.0
  Re  Re4  1  0.000  0.000  0.500  1.0
  Re  Re5  1  0.000  0.000  0.000  1.0
  Re  Re6  1  0.830  0.170  0.242  1.0
  Re  Re7  1  0.830  0.660  0.242  1.0
  Re  Re8  1  0.340  0.170  0.242  1.0
  Re  Re9  1  0.170  0.830  0.758  1.0
  Re  Re10  1  0.170  0.340  0.758  1.0
  Re  Re11  1  0.660  0.830  0.758  1.0
[/CIF]
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The compound described by ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Th(1) is bonded in a 16-coordinate geometry to three equivalent Th(1), one Y(1), three equivalent Re(1), and nine equivalent Re(3) atoms. Y(1) is bonded in a 12-coordinate geometry to one Th(1), three equivalent Re(2), and nine equivalent Re(3) atoms. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to six equivalent Th(1) and six equivalent Re(3) atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent Re(3)Y3Th3Re6 cuboctahedra, edges with six equivalent Re(1)Th6Re6 cuboctahedra, faces with two equivalent Re(2)Y6Re6 cuboctahedra, and faces with eighteen equivalent Re(3)Y3Th3Re6 cuboctahedra. In the second Re site, Re(2) is bonded to six equivalent Y(1) and six equivalent Re(3) atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent Re(3)Y3Th3Re6 cuboctahedra, edges with six equivalent Re(2)Y6Re6 cuboctahedra, faces with two equivalent Re(1)Th6Re6 cuboctahedra, and faces with eighteen equivalent Re(3)Y3Th3Re6 cuboctahedra. In the third Re site, Re(3) is bonded to three equivalent Th(1), three equivalent Y(1), one Re(1), one Re(2), and four equivalent Re(3) atoms to form ReY3Th3Re6 cuboctahedra that share corners with two equivalent Re(1)Th6Re6 cuboctahedra, corners with two equivalent Re(2)Y6Re6 cuboctahedra, corners with fourteen equivalent Re(3)Y3Th3Re6 cuboctahedra, edges with six equivalent Re(3)Y3Th3Re6 cuboctahedra, faces with three equivalent Re(1)Th6Re6 cuboctahedra, faces with three equivalent Re(2)Y6Re6 cuboctahedra, and faces with twelve equivalent Re(3)Y3Th3Re6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YThRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.411
_cell_length_b   5.411
_cell_length_c   9.185
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   232.899
_cell_formula_units_Z   2
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
  Y  Y0  1  0.667  0.333  0.937  1.0
  Y  Y1  1  0.333  0.667  0.063  1.0
  Th  Th2  1  0.333  0.667  0.440  1.0
  Th  Th3  1  0.667  0.333  0.560  1.0
  Re  Re4  1  0.000  0.000  0.500  1.0
  Re  Re5  1  0.000  0.000  0.000  1.0
  Re  Re6  1  0.830  0.170  0.242  1.0
  Re  Re7  1  0.830  0.660  0.242  1.0
  Re  Re8  1  0.340  0.170  0.242  1.0
  Re  Re9  1  0.170  0.830  0.758  1.0
  Re  Re10  1  0.170  0.340  0.758  1.0
  Re  Re11  1  0.660  0.830  0.758  1.0
[/CIF]
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