data_VRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.17
_cell_angle_alpha   103.88
_cell_angle_beta   103.88
_cell_angle_gamma   107.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VRuPb2
_chemical_formula_sum   'V1 Ru1 Pb2'
_cell_volume   80.09
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.17  0.0  0.0  1.0
  Pb  Pb0  1  0.94  0.82  0.45  1.0
  Pb  Pb1  1  0.94  0.18  0.45  1.0

data_VRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   107.89
_cell_angle_beta   103.88
_cell_angle_gamma   103.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VRuPb2
_chemical_formula_sum   'V1 Ru1 Pb2'
_cell_volume   80.09
_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
  V  V0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.17  0.0  1.0
  Pb  Pb2  1  0.45  0.94  0.18  1.0
  Pb  Pb3  1  0.45  0.94  0.82  1.0

V Ru Pb Pb