The structure described by HfCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Cr(2), three equivalent Cr(3), and six equivalent Cr(1) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Cr(1), three equivalent Cr(2), and six equivalent Cr(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Cr(2), and four equivalent Cr(1) atoms to form a mixture of corner, edge, and face-sharing CrHf6Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Cr(1), and three equivalent Cr(3) atoms to form a mixture of corner, edge, and face-sharing CrHf6Cr6 cuboctahedra. In the third Cr site, Cr(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Cr(2), and four equivalent Cr(3) atoms to form a mixture of corner, edge, and face-sharing CrHf6Cr6 cuboctahedra. is represented by the CIF card [CIF]
data_HfCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.002
_cell_length_b   5.002
_cell_length_c   16.192
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   350.866
_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
  Hf  Hf0  1  1.000  0.000  0.095  1.0
  Hf  Hf1  1  0.000  1.000  0.595  1.0
  Hf  Hf2  1  1.000  1.000  0.905  1.0
  Hf  Hf3  1  0.000  0.000  0.405  1.0
  Hf  Hf4  1  0.333  0.667  0.844  1.0
  Hf  Hf5  1  0.667  0.333  0.344  1.0
  Hf  Hf6  1  0.667  0.333  0.156  1.0
  Hf  Hf7  1  0.333  0.667  0.656  1.0
  Cr  Cr8  1  0.500  0.000  1.000  1.0
  Cr  Cr9  1  0.500  1.000  0.500  1.0
  Cr  Cr10  1  1.000  0.500  1.000  1.0
  Cr  Cr11  1  0.500  0.500  1.000  1.0
  Cr  Cr12  1  0.500  0.500  0.500  1.0
  Cr  Cr13  1  0.000  0.500  0.500  1.0
  Cr  Cr14  1  0.333  0.667  0.123  1.0
  Cr  Cr15  1  0.667  0.333  0.623  1.0
  Cr  Cr16  1  0.667  0.333  0.877  1.0
  Cr  Cr17  1  0.333  0.667  0.377  1.0
  Cr  Cr18  1  0.165  0.330  0.250  1.0
  Cr  Cr19  1  0.835  0.670  0.750  1.0
  Cr  Cr20  1  0.670  0.835  0.250  1.0
  Cr  Cr21  1  0.165  0.835  0.250  1.0
  Cr  Cr22  1  0.835  0.165  0.750  1.0
  Cr  Cr23  1  0.330  0.165  0.750  1.0
[/CIF]
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The structure described by HfCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), three equivalent Cr(2), three equivalent Cr(3), and six equivalent Cr(1) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), three equivalent Cr(1), three equivalent Cr(2), and six equivalent Cr(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Cr(2), and four equivalent Cr(1) atoms to form a mixture of corner, edge, and face-sharing CrHf6Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Cr(1), and three equivalent Cr(3) atoms to form a mixture of corner, edge, and face-sharing CrHf6Cr6 cuboctahedra. In the third Cr site, Cr(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Cr(2), and four equivalent Cr(3) atoms to form a mixture of corner, edge, and face-sharing CrHf6Cr6 cuboctahedra. is represented by the CIF card [CIF]
data_HfCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.002
_cell_length_b   5.002
_cell_length_c   16.192
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   350.866
_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
  Hf  Hf0  1  1.000  0.000  0.095  1.0
  Hf  Hf1  1  0.000  1.000  0.595  1.0
  Hf  Hf2  1  1.000  1.000  0.905  1.0
  Hf  Hf3  1  0.000  0.000  0.405  1.0
  Hf  Hf4  1  0.333  0.667  0.844  1.0
  Hf  Hf5  1  0.667  0.333  0.344  1.0
  Hf  Hf6  1  0.667  0.333  0.156  1.0
  Hf  Hf7  1  0.333  0.667  0.656  1.0
  Cr  Cr8  1  0.500  0.000  1.000  1.0
  Cr  Cr9  1  0.500  1.000  0.500  1.0
  Cr  Cr10  1  1.000  0.500  1.000  1.0
  Cr  Cr11  1  0.500  0.500  1.000  1.0
  Cr  Cr12  1  0.500  0.500  0.500  1.0
  Cr  Cr13  1  0.000  0.500  0.500  1.0
  Cr  Cr14  1  0.333  0.667  0.123  1.0
  Cr  Cr15  1  0.667  0.333  0.623  1.0
  Cr  Cr16  1  0.667  0.333  0.877  1.0
  Cr  Cr17  1  0.333  0.667  0.377  1.0
  Cr  Cr18  1  0.165  0.330  0.250  1.0
  Cr  Cr19  1  0.835  0.670  0.750  1.0
  Cr  Cr20  1  0.670  0.835  0.250  1.0
  Cr  Cr21  1  0.165  0.835  0.250  1.0
  Cr  Cr22  1  0.835  0.165  0.750  1.0
  Cr  Cr23  1  0.330  0.165  0.750  1.0
[/CIF]
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