data_Nb2VPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   142.51
_cell_angle_beta   128.16
_cell_angle_gamma   65.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2VPd
_chemical_formula_sum   'Nb2 V1 Pd1'
_cell_volume   64.81
_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  0.0  0.26  0.25  1.0
  Nb  Nb1  1  0.66  0.0  0.09  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.33  1.0

data_Nb2VPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.51
_cell_length_c   5.16
_cell_angle_alpha   115.92
_cell_angle_beta   108.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2VPd
_chemical_formula_sum   'Nb2 V1 Pd1'
_cell_volume   64.81
_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  0.57  0.91  0.57  1.0
  Nb  Nb1  1  0.75  0.01  0.01  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.67  0.67  0.67  1.0

Nb Nb V Pd
Nb Nb V Pd 0 2 o o o 0 3 o o o 1 3 + o o 2 3 o o o 