data_HfV4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfV4Mo
_chemical_formula_sum   'Hf1 V4 Mo1'
_cell_volume   91.31
_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  Hf0  1  0.36  0.36  0.36  1.0
  V  V2  1  0.47  0.47  0.68  1.0
  V  V3  1  0.47  0.68  0.47  1.0
  V  V4  1  0.68  0.47  0.47  1.0
  V  V5  1  0.68  0.68  0.68  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_HfV4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfV4Mo
_chemical_formula_sum   'Hf3 V12 Mo3'
_cell_volume   273.93
_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  0.64  1.0
  V  V1  9  0.07  0.14  0.46  1.0
  V  V2  3  0.0  0.0  0.32  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Hf V V V V Mo
HfV4Mo crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent V(2), six equivalent V(1), and three equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing HfV9Mo3 cuboctahedra. All Hf(1)-V(2) bond lengths are 2.92 Å. There are three shorter (2.28 Å) and three longer (3.00 Å) Hf(1)-V(1) bond lengths. All Hf(1)-Mo(1) bond lengths are 2.94 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1), one V(2), two equivalent V(1), and three equivalent Mo(1) atoms. The V(1)-V(2) bond length is 1.90 Å. Both V(1)-V(1) bond lengths are 1.10 Å. There are two shorter (3.10 Å) and one longer (3.41 Å) V(1)-Mo(1) bond length. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent Hf(1), three equivalent V(1), and three equivalent Mo(1) atoms. All V(2)-Mo(1) bond lengths are 2.92 Å. Mo(1) is bonded in a 15-coordinate geometry to three equivalent Hf(1), three equivalent V(2), and nine equivalent V(1) atoms.