data_ScTiPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   133.64
_cell_angle_beta   122.84
_cell_angle_gamma   76.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiPb2
_chemical_formula_sum   'Sc1 Ti1 Pb2'
_cell_volume   92.66
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.23  1.0
  Pb  Pb0  1  0.12  0.0  0.16  1.0
  Pb  Pb1  1  0.0  0.58  0.07  1.0

data_ScTiPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   5.16
_cell_length_c   5.39
_cell_angle_alpha   118.58
_cell_angle_beta   113.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiPb2
_chemical_formula_sum   'Sc1 Ti1 Pb2'
_cell_volume   92.66
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.23  0.23  1.0
  Pb  Pb2  1  0.0  0.16  0.04  1.0
  Pb  Pb3  1  0.42  0.49  0.49  1.0

Sc Ti Pb Pb