data_CaNbPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   137.79
_cell_angle_beta   137.79
_cell_angle_gamma   61.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbPb2
_chemical_formula_sum   'Ca1 Nb1 Pb2'
_cell_volume   101.0
_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
  Nb  Nb1  1  0.19  0.0  0.62  1.0
  Pb  Pb2  1  0.0  0.0  0.24  1.0
  Pb  Pb3  1  0.0  0.19  0.62  1.0

data_CaNbPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   6.09
_cell_angle_alpha   111.11
_cell_angle_beta   111.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbPb2
_chemical_formula_sum   'Ca1 Nb1 Pb2'
_cell_volume   101.0
_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
  Nb  Nb1  1  0.62  0.43  0.43  1.0
  Pb  Pb2  1  0.24  0.24  0.24  1.0
  Pb  Pb3  1  0.43  0.62  0.43  1.0

Ca Nb Pb Pb
Ca Nb Pb Pb 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 