data_Al2VPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   134.14
_cell_angle_beta   134.14
_cell_angle_gamma   66.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VPb
_chemical_formula_sum   'Al2 V1 Pb1'
_cell_volume   73.37
_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  0.05  0.19  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.38  1.0
  Pb  Pb2  1  0.05  0.0  0.19  1.0

data_Al2VPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.25
_cell_angle_alpha   112.93
_cell_angle_beta   112.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VPb
_chemical_formula_sum   'Al2 V1 Pb1'
_cell_volume   73.37
_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  0.0  0.0  1.0
  Al  Al1  1  0.85  0.05  0.85  1.0
  V  V2  1  0.62  0.0  0.62  1.0
  Pb  Pb3  1  0.81  0.0  0.85  1.0

Al Al V Pb
Al Al V Pb 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o o 