data_Al2VNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   14.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VNi4
_chemical_formula_sum   'Al2 V1 Ni4'
_cell_volume   88.44
_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
  Al  Al0  1  0.0  0.52  0.26  1.0
  Al  Al1  1  0.32  0.76  0.42  1.0
  V  V6  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.52  0.33  1.0
  Ni  Ni3  1  0.32  0.76  0.34  1.0
  Ni  Ni4  1  0.0  0.52  0.67  1.0
  Ni  Ni5  1  0.32  0.76  0.01  1.0

data_Al2VNi4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   2.64
_cell_length_c   14.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VNi4
_chemical_formula_sum   'Al2 V1 Ni4'
_cell_volume   88.44
_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
  Al  Al0  1  -0.0  0.52  0.26  1.0
  Al  Al1  1  0.32  0.76  0.42  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  -0.0  0.52  0.33  1.0
  Ni  Ni4  1  -0.0  0.52  0.67  1.0
  Ni  Ni5  1  0.32  0.76  0.01  1.0
  Ni  Ni6  1  0.32  0.76  0.34  1.0

Al Al V Ni Ni Ni Ni
Al Al V Ni Ni Ni Ni 0 3 o o o 1 4 o o o 2 6 o - o 3 4 o o o 5 5 + + o 5 5 o + o 5 5 + o o 