data_ScTi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Hg
_chemical_formula_sum   'Sc1 Ti2 Hg1'
_cell_volume   78.86
_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  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.53  0.53  0.16  1.0
  Ti  Ti3  1  0.53  0.53  0.27  1.0
  Hg  Hg0  1  0.0  0.0  0.22  1.0

data_ScTi2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2Hg
_chemical_formula_sum   'Sc2 Ti4 Hg2'
_cell_volume   157.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.03  0.5  0.16  1.0
  Ti  Ti2  2  0.03  0.5  0.27  1.0
  Hg  Hg3  2  0.0  0.0  0.22  1.0

Sc Ti Ti Hg
Sc Ti Ti Hg 0 3 o o o 1 2 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 