data_CaNb2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Pb
_chemical_formula_sum   'Ca1 Nb2 Pb1'
_cell_volume   89.78
_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  0.51  0.43  0.53  1.0
  Nb  Nb2  1  0.51  0.57  0.53  1.0
  Pb  Pb3  1  0.02  0.0  0.0  1.0

data_CaNb2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   116.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Pb
_chemical_formula_sum   'Ca1 Nb2 Pb1'
_cell_volume   89.78
_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  0.53  0.51  0.43  1.0
  Nb  Nb2  1  0.53  0.51  0.57  1.0
  Pb  Pb3  1  0.0  0.02  0.0  1.0

Ca Nb Nb Pb