data_CaNb2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   130.83
_cell_angle_beta   130.83
_cell_angle_gamma   72.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Pb
_chemical_formula_sum   'Ca1 Nb2 Pb1'
_cell_volume   90.11
_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  0.26  0.0  0.2  1.0
  Nb  Nb2  1  0.0  0.0  0.4  1.0
  Pb  Pb3  1  0.0  0.26  0.2  1.0

data_CaNb2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.44
_cell_angle_alpha   114.58
_cell_angle_beta   114.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Pb
_chemical_formula_sum   'Ca1 Nb2 Pb1'
_cell_volume   90.11
_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  0.6  0.0  0.6  1.0
  Nb  Nb2  1  0.8  0.0  0.06  1.0
  Pb  Pb3  1  0.06  0.26  0.06  1.0

Ca Nb Nb Pb