data_HfMgV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgV
_chemical_formula_sum   'Hf1 Mg1 V1'
_cell_volume   69.19
_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  0.63  0.63  0.63  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.26  0.26  0.26  1.0

data_HfMgV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfMgV
_chemical_formula_sum   'Hf3 Mg3 V3'
_cell_volume   207.58
_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  0.37  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  V  V2  3  0.0  0.0  0.74  1.0

Hf Mg V
Hf Mg V 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 
MgHfV crystallizes in the trigonal R3m space group. Mg(1) is bonded to three equivalent Hf(1) and four equivalent V(1) atoms to form distorted MgHf3V4 hexagonal pyramids that share corners with three equivalent V(1)Hf3Mg4 hexagonal pyramids, corners with six equivalent Mg(1)Hf3V4 hexagonal pyramids, edges with three equivalent V(1)Hf3Mg4 hexagonal pyramids, and edges with six equivalent Mg(1)Hf3V4 hexagonal pyramids. All Mg(1)-Hf(1) bond lengths are 2.69 Å. There are three shorter (2.79 Å) and one longer (2.92 Å) Mg(1)-V(1) bond length. Hf(1) is bonded in a distorted hexagonal planar geometry to three equivalent Mg(1) and three equivalent V(1) atoms. All Hf(1)-V(1) bond lengths are 2.69 Å. V(1) is bonded to four equivalent Mg(1) and three equivalent Hf(1) atoms to form distorted VHf3Mg4 hexagonal pyramids that share corners with three equivalent Mg(1)Hf3V4 hexagonal pyramids, corners with six equivalent V(1)Hf3Mg4 hexagonal pyramids, edges with three equivalent Mg(1)Hf3V4 hexagonal pyramids, and edges with six equivalent V(1)Hf3Mg4 hexagonal pyramids.