data_AlV3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV3Ni2
_chemical_formula_sum   'Al2 V6 Ni4'
_cell_volume   154.13
_cell_formula_units_Z   2
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  0.09  0.89  1.0
  Al  Al1  1  0.67  0.54  0.33  1.0
  V  V6  1  0.68  0.85  0.12  1.0
  V  V7  1  0.0  0.56  0.12  1.0
  V  V8  1  0.32  0.85  0.12  1.0
  V  V9  1  0.99  0.78  0.09  1.0
  V  V10  1  0.36  0.78  0.09  1.0
  V  V11  1  0.67  0.07  0.09  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.67  0.0  0.0  1.0
  Ni  Ni4  1  0.66  0.32  0.0  1.0
  Ni  Ni5  1  0.34  0.32  0.0  1.0

data_AlV3Ni2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV3Ni2
_chemical_formula_sum   'Al2 V6 Ni4'
_cell_volume   154.13
_cell_formula_units_Z   2
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  0.09  0.89  1.0
  Al  Al1  1  0.67  0.54  0.33  1.0
  V  V2  1  -0.0  0.56  0.12  1.0
  V  V3  1  0.32  0.85  0.12  1.0
  V  V4  1  0.36  0.78  0.09  1.0
  V  V5  1  0.67  0.07  0.09  1.0
  V  V6  1  0.68  0.85  0.12  1.0
  V  V7  1  0.99  0.78  0.09  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0
  Ni  Ni9  1  0.34  0.32  -0.0  1.0
  Ni  Ni10  1  0.66  0.32  -0.0  1.0
  Ni  Ni11  1  0.67  0.0  0.0  1.0

Al Al V V V V V V Ni Ni Ni Ni