data_CaLa2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   134.12
_cell_angle_beta   134.12
_cell_angle_gamma   66.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Pb
_chemical_formula_sum   'Ca1 La2 Pb1'
_cell_volume   133.12
_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
  La  La1  1  0.5  0.0  0.67  1.0
  La  La2  1  0.0  0.0  0.34  1.0
  Pb  Pb3  1  0.0  0.5  0.67  1.0

data_CaLa2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   6.4
_cell_angle_alpha   112.94
_cell_angle_beta   112.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Pb
_chemical_formula_sum   'Ca1 La2 Pb1'
_cell_volume   133.12
_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
  La  La1  1  0.33  0.0  0.82  1.0
  La  La2  1  0.66  0.0  0.66  1.0
  Pb  Pb3  1  0.82  0.5  0.82  1.0

Ca La La Pb