The material described by HfZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to twelve equivalent Zr(1) atoms to form HfZr12 cuboctahedra that share corners with six equivalent Hf(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra, edges with eighteen equivalent Zr(1)Hf4Zr8 cuboctahedra, faces with eight equivalent Hf(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra. Zr(1) is bonded to four equivalent Hf(1) and eight equivalent Zr(1) atoms to form ZrHf4Zr8 cuboctahedra that share corners with four equivalent Hf(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Hf4Zr8 cuboctahedra, edges with six equivalent Hf(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra, faces with four equivalent Hf(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Hf4Zr8 cuboctahedra. is represented by the CIF card [CIF]
data_HfZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.459
_cell_length_b   6.459
_cell_length_c   5.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   185.365
_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  0.333  0.667  0.750  1.0
  Hf  Hf1  1  0.667  0.333  0.250  1.0
  Zr  Zr2  1  0.167  0.335  0.250  1.0
  Zr  Zr3  1  0.665  0.833  0.250  1.0
  Zr  Zr4  1  0.167  0.833  0.250  1.0
  Zr  Zr5  1  0.833  0.665  0.750  1.0
  Zr  Zr6  1  0.335  0.167  0.750  1.0
  Zr  Zr7  1  0.833  0.167  0.750  1.0
[/CIF]
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The material described by HfZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded to twelve equivalent Zr(1) atoms to form HfZr12 cuboctahedra that share corners with six equivalent Hf(1)Zr12 cuboctahedra, corners with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra, edges with eighteen equivalent Zr(1)Hf4Zr8 cuboctahedra, faces with eight equivalent Hf(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra. Zr(1) is bonded to four equivalent Hf(1) and eight equivalent Zr(1) atoms to form ZrHf4Zr8 cuboctahedra that share corners with four equivalent Hf(1)Zr12 cuboctahedra, corners with fourteen equivalent Zr(1)Hf4Zr8 cuboctahedra, edges with six equivalent Hf(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Hf4Zr8 cuboctahedra, faces with four equivalent Hf(1)Zr12 cuboctahedra, and faces with sixteen equivalent Zr(1)Hf4Zr8 cuboctahedra. is represented by the CIF card [CIF]
data_HfZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.459
_cell_length_b   6.459
_cell_length_c   5.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   185.365
_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  0.333  0.667  0.750  1.0
  Hf  Hf1  1  0.667  0.333  0.250  1.0
  Zr  Zr2  1  0.167  0.335  0.250  1.0
  Zr  Zr3  1  0.665  0.833  0.250  1.0
  Zr  Zr4  1  0.167  0.833  0.250  1.0
  Zr  Zr5  1  0.833  0.665  0.750  1.0
  Zr  Zr6  1  0.335  0.167  0.750  1.0
  Zr  Zr7  1  0.833  0.167  0.750  1.0
[/CIF]
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