data_HfCr4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCr4W
_chemical_formula_sum   'Hf1 Cr4 W1'
_cell_volume   83.61
_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  Hf4  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.6  0.6  0.34  1.0
  Cr  Cr1  1  0.6  0.34  0.6  1.0
  Cr  Cr2  1  0.34  0.6  0.6  1.0
  Cr  Cr3  1  0.34  0.34  0.34  1.0
  W  W5  1  0.74  0.74  0.74  1.0

data_HfCr4W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfCr4W
_chemical_formula_sum   'Hf3 Cr12 W3'
_cell_volume   250.84
_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  0.0  1.0
  Cr  Cr1  9  0.18  0.09  0.48  1.0
  Cr  Cr2  3  0.0  0.0  0.66  1.0
  W  W3  3  0.0  0.0  0.26  1.0

Hf Cr Cr Cr Cr W
Hf Cr Cr Cr Cr W 0 1 - - o 0 1 - o o 0 1 o - o 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 2 - o - 0 2 - o o 0 2 o o - 0 4 - o o 0 4 o - o 0 4 o o - 0 3 o - - 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 1 5 o o - 2 3 o o o 2 4 o o o 2 5 o o o 2 5 o - o 3 4 o o o 3 5 o o o 3 5 - o o 4 5 o o - 4 5 o - o 4 5 - o o 
HfWCr4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 9-coordinate geometry to three equivalent W(1), three equivalent Cr(1), and three equivalent Cr(2) atoms. All Hf(1)-W(1) bond lengths are 2.95 Å. All Hf(1)-Cr(1) bond lengths are 2.76 Å. All Hf(1)-Cr(2) bond lengths are 2.83 Å. W(1) is bonded in a 3-coordinate geometry to three equivalent Hf(1), three equivalent Cr(1), and three equivalent Cr(2) atoms. All W(1)-Cr(1) bond lengths are 2.48 Å. All W(1)-Cr(2) bond lengths are 2.94 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to one Hf(1), one W(1), one Cr(2), and two equivalent Cr(1) atoms. The Cr(1)-Cr(2) bond length is 2.28 Å. Both Cr(1)-Cr(1) bond lengths are 1.31 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Hf(1), three equivalent W(1), and three equivalent Cr(1) atoms.