data_CaVPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   142.32
_cell_angle_beta   134.94
_cell_angle_gamma   60.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVPb2
_chemical_formula_sum   'Ca1 V1 Pb2'
_cell_volume   104.79
_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  0.04  1.0
  V  V3  1  0.02  0.0  0.32  1.0
  Pb  Pb1  1  0.02  0.0  0.06  1.0
  Pb  Pb2  1  0.0  0.0  0.82  1.0

data_CaVPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.79
_cell_length_c   6.25
_cell_angle_alpha   112.53
_cell_angle_beta   108.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVPb2
_chemical_formula_sum   'Ca1 V1 Pb2'
_cell_volume   104.79
_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  0.96  0.96  0.96  1.0
  V  V1  1  0.7  0.68  0.7  1.0
  Pb  Pb2  1  0.18  0.18  0.18  1.0
  Pb  Pb3  1  0.96  0.94  0.96  1.0

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