data_Hf2CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrRu
_chemical_formula_sum   'Hf2 Cr1 Ru1'
_cell_volume   66.11
_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  0.21  0.21  0.21  1.0
  Hf  Hf2  1  0.81  0.81  0.81  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.6  0.6  0.6  1.0

data_Hf2CrRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2CrRu
_chemical_formula_sum   'Hf6 Cr3 Ru3'
_cell_volume   198.32
_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  0.19  1.0
  Hf  Hf1  3  0.0  0.0  0.79  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.4  1.0

Hf Hf Cr Ru
Hf Hf Cr Ru 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 + + + 2 3 o - - 2 3 - o - 2 3 - - o 
Hf2CrRu crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one Cr(1) and three equivalent Ru(1) atoms to form distorted corner-sharing HfCrRu3 tetrahedra. The Hf(1)-Cr(1) bond length is 2.33 Å. All Hf(1)-Ru(1) bond lengths are 2.71 Å. In the second Hf site, Hf(2) is bonded in a linear geometry to one Cr(1) and four equivalent Ru(1) atoms. The Hf(2)-Cr(1) bond length is 2.07 Å. There is one shorter (2.33 Å) and three longer (2.96 Å) Hf(2)-Ru(1) bond lengths. Cr(1) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(2), and three equivalent Ru(1) atoms. All Cr(1)-Ru(1) bond lengths are 2.71 Å. Ru(1) is bonded in a 10-coordinate geometry to three equivalent Hf(1), four equivalent Hf(2), and three equivalent Cr(1) atoms.