data_Sr2TiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.33
_cell_angle_alpha   100.08
_cell_angle_beta   100.08
_cell_angle_gamma   35.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiPb
_chemical_formula_sum   'Sr2 Ti1 Pb1'
_cell_volume   130.95
_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
  Sr  Sr1  1  0.32  0.0  0.55  1.0
  Sr  Sr2  1  0.99  0.0  0.68  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.16  0.0  0.11  1.0

data_Sr2TiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   6.02
_cell_length_c   6.33
_cell_angle_alpha   100.08
_cell_angle_beta   90.0
_cell_angle_gamma   107.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiPb
_chemical_formula_sum   'Sr2 Ti1 Pb1'
_cell_volume   130.95
_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
  Sr  Sr0  1  0.0  0.01  0.32  1.0
  Sr  Sr1  1  0.0  0.68  0.45  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.84  0.89  1.0

Sr Sr Ti Pb
Sr Sr Ti Pb 0 3 o o o 0 1 - o o 1 2 + o + 2 3 o o o 