data_ScGaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   5.33
_cell_angle_alpha   112.37
_cell_angle_beta   112.37
_cell_angle_gamma   32.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaPb2
_chemical_formula_sum   'Sc1 Ga1 Pb2'
_cell_volume   99.88
_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  Sc3  1  0.59  0.0  0.42  1.0
  Ga  Ga0  1  0.47  0.0  0.24  1.0
  Pb  Pb1  1  0.13  0.0  0.12  1.0
  Pb  Pb2  1  0.27  0.0  0.56  1.0

data_ScGaPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.33
_cell_length_c   6.13
_cell_angle_alpha   112.37
_cell_angle_beta   106.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaPb2
_chemical_formula_sum   'Sc1 Ga1 Pb2'
_cell_volume   99.88
_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  0.42  0.59  1.0
  Ga  Ga1  1  0.0  0.24  0.47  1.0
  Pb  Pb2  1  0.0  0.12  0.13  1.0
  Pb  Pb3  1  0.0  0.56  0.27  1.0

Sc Ga Pb Pb
Sc Ga Pb Pb 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 