data_CaVPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVPb2
_chemical_formula_sum   'Ca1 V1 Pb2'
_cell_volume   97.83
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  V  V3  1  0.34  0.0  0.0  1.0
  Pb  Pb1  1  0.67  0.18  0.68  1.0
  Pb  Pb2  1  0.67  0.82  0.68  1.0

data_CaVPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   104.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVPb2
_chemical_formula_sum   'Ca1 V1 Pb2'
_cell_volume   97.83
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.34  0.0  1.0
  Pb  Pb2  1  0.68  0.67  0.18  1.0
  Pb  Pb3  1  0.68  0.67  0.82  1.0

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