data_Hf2TaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaCr
_chemical_formula_sum   'Hf2 Ta1 Cr1'
_cell_volume   73.55
_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  0.66  0.66  0.66  1.0
  Hf  Hf2  1  0.99  0.99  0.99  1.0
  Ta  Ta3  1  0.33  0.33  0.33  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Hf2TaCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   11.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2TaCr
_chemical_formula_sum   'Hf6 Ta3 Cr3'
_cell_volume   220.64
_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  0.01  1.0
  Hf  Hf1  3  0.0  0.0  0.34  1.0
  Ta  Ta2  3  0.0  0.0  0.67  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Hf Hf Ta Cr
Hf2TaCr crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 11-coordinate geometry to four equivalent Hf(2), four equivalent Ta(1), and three equivalent Cr(1) atoms. There are three shorter (2.72 Å) and one longer (3.75 Å) Hf(1)-Hf(2) bond length. There are three shorter (2.72 Å) and one longer (3.89 Å) Hf(1)-Ta(1) bond length. All Hf(1)-Cr(1) bond lengths are 2.72 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to four equivalent Hf(1), three equivalent Ta(1), and one Cr(1) atom. All Hf(2)-Ta(1) bond lengths are 2.72 Å. The Hf(2)-Cr(1) bond length is 0.14 Å. Ta(1) is bonded in a 11-coordinate geometry to three equivalent Hf(2), four equivalent Hf(1), and four equivalent Cr(1) atoms. There are three shorter (2.72 Å) and one longer (3.75 Å) Ta(1)-Cr(1) bond length. Cr(1) is bonded in a single-bond geometry to one Hf(2), three equivalent Hf(1), and four equivalent Ta(1) atoms.