data_NbAl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   134.71
_cell_angle_beta   134.71
_cell_angle_gamma   65.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2V
_chemical_formula_sum   'Nb1 Al2 V1'
_cell_volume   62.75
_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
  Nb  Nb2  1  0.0  0.93  0.1  1.0
  Al  Al0  1  0.93  0.0  0.1  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.21  1.0

data_NbAl2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   5.02
_cell_angle_alpha   112.64
_cell_angle_beta   112.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2V
_chemical_formula_sum   'Nb1 Al2 V1'
_cell_volume   62.75
_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
  Nb  Nb0  1  0.83  0.93  0.83  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.9  0.0  0.83  1.0
  V  V3  1  0.79  0.0  0.79  1.0

Nb Al Al V
Nb Al Al V 0 3 o + o 0 1 - + o 0 2 o + o 1 3 + o o 1 2 + o o 