data_NbV2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   124.78
_cell_angle_beta   124.78
_cell_angle_gamma   81.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Pb
_chemical_formula_sum   'Nb1 V2 Pb1'
_cell_volume   67.83
_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  0.0  0.0  1.0
  V  V2  1  0.0  0.18  0.78  1.0
  V  V3  1  0.18  0.0  0.78  1.0
  Pb  Pb1  1  0.0  0.0  0.56  1.0

data_NbV2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   130.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbV2Pb
_chemical_formula_sum   'Nb2 V4 Pb2'
_cell_volume   135.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  V  V1  4  0.31  0.09  0.4  1.0
  Pb  Pb2  2  0.44  0.0  0.44  1.0

Nb V V Pb
Nb V V Pb 0 1 o o - 0 2 o o - 1 3 o o o 2 3 o o o 