data_AlVNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVNi3
_chemical_formula_sum   'Al3 V3 Ni9'
_cell_volume   184.73
_cell_formula_units_Z   3
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
  Al  Al0  1  0.0  0.85  0.85  1.0
  Al  Al1  1  0.85  0.0  0.85  1.0
  Al  Al2  1  0.85  0.85  0.0  1.0
  V  V12  1  0.85  0.0  0.0  1.0
  V  V13  1  0.0  0.85  0.0  1.0
  V  V14  1  0.0  0.0  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.26  0.26  0.26  1.0
  Ni  Ni5  1  0.44  0.44  0.26  1.0
  Ni  Ni6  1  0.44  0.26  0.44  1.0
  Ni  Ni7  1  0.26  0.44  0.44  1.0
  Ni  Ni8  1  0.26  0.26  0.44  1.0
  Ni  Ni9  1  0.44  0.44  0.44  1.0
  Ni  Ni10  1  0.26  0.44  0.26  1.0
  Ni  Ni11  1  0.44  0.26  0.26  1.0

data_AlVNi3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlVNi3
_chemical_formula_sum   'Al9 V9 Ni27'
_cell_volume   554.2
_cell_formula_units_Z   9
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
  Al  Al0  9  0.1  0.05  0.9  1.0
  V  V1  9  0.05  0.1  0.95  1.0
  Ni  Ni2  9  0.06  0.12  0.38  1.0
  Ni  Ni3  9  0.12  0.06  0.32  1.0
  Ni  Ni4  3  0.0  0.0  0.0  1.0
  Ni  Ni5  3  0.0  0.0  0.26  1.0
  Ni  Ni6  3  0.0  0.0  0.44  1.0

Al Al Al V V V Ni Ni Ni Ni Ni Ni Ni Ni Ni
Al Al Al V V V Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 5 o + o 0 4 o o + 1 5 + o o 1 3 o o + 2 4 + o o 2 3 o + o 3 6 + o o 4 6 o + o 5 6 o o + 7 14 o o o 7 13 o o o 7 11 o o o 8 13 o o o 8 14 o o o 8 12 o o o 9 11 o o o 9 14 o o o 9 12 o o o 10 11 o o o 10 13 o o o 10 12 o o o 