data_CaLaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   7.04
_cell_angle_alpha   101.06
_cell_angle_beta   101.06
_cell_angle_gamma   42.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaPb2
_chemical_formula_sum   'Ca1 La1 Pb2'
_cell_volume   134.92
_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  0.3  0.0  0.44  1.0
  Pb  Pb2  1  0.44  0.0  0.24  1.0
  Pb  Pb3  1  0.15  0.0  0.64  1.0

data_CaLaPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.39
_cell_length_c   7.04
_cell_angle_alpha   101.06
_cell_angle_beta   90.0
_cell_angle_gamma   111.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaPb2
_chemical_formula_sum   'Ca1 La1 Pb2'
_cell_volume   134.92
_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  0.0  0.7  0.56  1.0
  Pb  Pb2  1  0.0  0.56  0.76  1.0
  Pb  Pb3  1  0.0  0.85  0.36  1.0

Ca La Pb Pb