data_ScHgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHgPb2
_chemical_formula_sum   'Sc1 Hg1 Pb2'
_cell_volume   107.41
_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  0.0  0.0  0.45  1.0
  Hg  Hg0  1  0.38  0.0  0.6  1.0
  Pb  Pb1  1  0.0  0.0  0.22  1.0
  Pb  Pb2  1  0.38  0.0  0.72  1.0

data_ScHgPb2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScHgPb2
_chemical_formula_sum   'Sc1 Hg1 Pb2'
_cell_volume   107.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.45  1.0
  Hg  Hg1  1  0.38  0.0  0.6  1.0
  Pb  Pb2  1  0.0  0.0  0.22  1.0
  Pb  Pb3  1  0.38  0.0  0.72  1.0

Sc Hg Pb Pb