The structure described by ThHf3 crystallizes in the hexagonal P6_3/mmc space group. Th(1) is bonded to twelve equivalent Hf(1) atoms to form ThHf12 cuboctahedra that share corners with six equivalent Th(1)Hf12 cuboctahedra, corners with twelve equivalent Hf(1)Hf8Th4 cuboctahedra, edges with eighteen equivalent Hf(1)Hf8Th4 cuboctahedra, faces with eight equivalent Th(1)Hf12 cuboctahedra, and faces with twelve equivalent Hf(1)Hf8Th4 cuboctahedra. Hf(1) is bonded to four equivalent Th(1) and eight equivalent Hf(1) atoms to form HfHf8Th4 cuboctahedra that share corners with four equivalent Th(1)Hf12 cuboctahedra, corners with fourteen equivalent Hf(1)Hf8Th4 cuboctahedra, edges with six equivalent Th(1)Hf12 cuboctahedra, edges with twelve equivalent Hf(1)Hf8Th4 cuboctahedra, faces with four equivalent Th(1)Hf12 cuboctahedra, and faces with sixteen equivalent Hf(1)Hf8Th4 cuboctahedra. is represented by the CIF card [CIF]
data_Hf3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.653
_cell_length_b   6.653
_cell_length_c   5.274
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   202.142
_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
  Hf  Hf0  1  0.155  0.311  0.250  1.0
  Hf  Hf1  1  0.689  0.845  0.250  1.0
  Hf  Hf2  1  0.155  0.845  0.250  1.0
  Hf  Hf3  1  0.845  0.689  0.750  1.0
  Hf  Hf4  1  0.311  0.155  0.750  1.0
  Hf  Hf5  1  0.845  0.155  0.750  1.0
  Th  Th6  1  0.333  0.667  0.750  1.0
  Th  Th7  1  0.667  0.333  0.250  1.0
[/CIF]
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The structure described by ThHf3 crystallizes in the hexagonal P6_3/mmc space group. Th(1) is bonded to twelve equivalent Hf(1) atoms to form ThHf12 cuboctahedra that share corners with six equivalent Th(1)Hf12 cuboctahedra, corners with twelve equivalent Hf(1)Hf8Th4 cuboctahedra, edges with eighteen equivalent Hf(1)Hf8Th4 cuboctahedra, faces with eight equivalent Th(1)Hf12 cuboctahedra, and faces with twelve equivalent Hf(1)Hf8Th4 cuboctahedra. Hf(1) is bonded to four equivalent Th(1) and eight equivalent Hf(1) atoms to form HfHf8Th4 cuboctahedra that share corners with four equivalent Th(1)Hf12 cuboctahedra, corners with fourteen equivalent Hf(1)Hf8Th4 cuboctahedra, edges with six equivalent Th(1)Hf12 cuboctahedra, edges with twelve equivalent Hf(1)Hf8Th4 cuboctahedra, faces with four equivalent Th(1)Hf12 cuboctahedra, and faces with sixteen equivalent Hf(1)Hf8Th4 cuboctahedra. is represented by the CIF card [CIF]
data_Hf3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.653
_cell_length_b   6.653
_cell_length_c   5.274
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   202.142
_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
  Hf  Hf0  1  0.155  0.311  0.250  1.0
  Hf  Hf1  1  0.689  0.845  0.250  1.0
  Hf  Hf2  1  0.155  0.845  0.250  1.0
  Hf  Hf3  1  0.845  0.689  0.750  1.0
  Hf  Hf4  1  0.311  0.155  0.750  1.0
  Hf  Hf5  1  0.845  0.155  0.750  1.0
  Th  Th6  1  0.333  0.667  0.750  1.0
  Th  Th7  1  0.667  0.333  0.250  1.0
[/CIF]
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