data_HfNb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb2Cr
_chemical_formula_sum   'Hf1 Nb2 Cr1'
_cell_volume   68.58
_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
  Hf  Hf1  1  0.25  0.25  0.25  1.0
  Nb  Nb2  1  0.62  0.62  0.62  1.0
  Nb  Nb3  1  0.87  0.87  0.87  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_HfNb2Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfNb2Cr
_chemical_formula_sum   'Hf3 Nb6 Cr3'
_cell_volume   205.74
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.75  1.0
  Nb  Nb1  3  0.0  0.0  0.13  1.0
  Nb  Nb2  3  0.0  0.0  0.38  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Hf Nb Nb Cr
HfNb2Cr crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), three equivalent Nb(2), and four equivalent Cr(1) atoms. All Hf(1)-Nb(1) bond lengths are 2.69 Å. All Hf(1)-Nb(2) bond lengths are 2.69 Å. There is one shorter (2.80 Å) and three longer (2.82 Å) Hf(1)-Cr(1) bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 10-coordinate geometry to three equivalent Hf(1), four equivalent Nb(2), and three equivalent Cr(1) atoms. There is one shorter (2.80 Å) and three longer (2.82 Å) Nb(1)-Nb(2) bond lengths. All Nb(1)-Cr(1) bond lengths are 2.69 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to three equivalent Hf(1), four equivalent Nb(1), and one Cr(1) atom. The Nb(2)-Cr(1) bond length is 1.43 Å. Cr(1) is bonded in a distorted single-bond geometry to four equivalent Hf(1), one Nb(2), and three equivalent Nb(1) atoms.