data_Hf2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67
_cell_length_b   8.67
_cell_length_c   8.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2V
_chemical_formula_sum   'Hf16 V8'
_cell_volume   461.31
_cell_formula_units_Z   8
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  0.53  0.6  0.6  1.0
  Hf  Hf1  1  0.6  0.53  0.6  1.0
  Hf  Hf2  1  0.6  0.6  0.53  1.0
  Hf  Hf3  1  0.53  0.53  0.53  1.0
  Hf  Hf4  1  0.13  0.13  0.46  1.0
  Hf  Hf5  1  0.13  0.46  0.13  1.0
  Hf  Hf6  1  0.46  0.13  0.13  1.0
  Hf  Hf7  1  0.81  0.13  0.13  1.0
  Hf  Hf8  1  0.13  0.81  0.13  1.0
  Hf  Hf9  1  0.13  0.13  0.81  1.0
  Hf  Hf10  1  0.2  0.2  0.87  1.0
  Hf  Hf11  1  0.2  0.87  0.2  1.0
  Hf  Hf12  1  0.87  0.2  0.2  1.0
  Hf  Hf13  1  0.52  0.2  0.2  1.0
  Hf  Hf14  1  0.2  0.52  0.2  1.0
  Hf  Hf15  1  0.2  0.2  0.52  1.0
  V  V16  1  0.18  0.18  0.18  1.0
  V  V17  1  0.22  0.22  0.18  1.0
  V  V18  1  0.22  0.18  0.22  1.0
  V  V19  1  0.18  0.22  0.22  1.0
  V  V20  1  0.15  0.15  0.15  1.0
  V  V21  1  0.11  0.11  0.15  1.0
  V  V22  1  0.11  0.15  0.11  1.0
  V  V23  1  0.15  0.11  0.11  1.0

data_Hf2V
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.67
_cell_length_b   8.67
_cell_length_c   21.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2V
_chemical_formula_sum   'Hf48 V24'
_cell_volume   1383.94
_cell_formula_units_Z   24
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  9  0.04  0.02  0.42  1.0
  Hf  Hf1  9  0.11  0.22  0.69  1.0
  Hf  Hf2  9  0.11  0.22  0.76  1.0
  Hf  Hf3  9  0.22  0.11  0.91  1.0
  Hf  Hf4  9  0.22  0.11  0.98  1.0
  Hf  Hf5  3  0.0  0.0  0.47  1.0
  V  V6  9  0.01  0.03  0.87  1.0
  V  V7  9  0.03  0.01  0.79  1.0
  V  V8  3  0.0  0.0  0.82  1.0
  V  V9  3  0.0  0.0  0.85  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf V V V V V V V V