data_ScTiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   145.11
_cell_angle_beta   136.52
_cell_angle_gamma   56.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiHg
_chemical_formula_sum   'Sc1 Ti1 Hg1'
_cell_volume   61.58
_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  0.33  1.0
  Ti  Ti2  1  0.0  0.0  0.2  1.0
  Hg  Hg0  1  0.0  0.0  0.47  1.0

data_ScTiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.0
_cell_length_c   5.4
_cell_angle_alpha   111.74
_cell_angle_beta   107.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiHg
_chemical_formula_sum   'Sc1 Ti1 Hg1'
_cell_volume   61.58
_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  0.67  0.67  0.67  1.0
  Ti  Ti1  1  0.8  0.8  0.8  1.0
  Hg  Hg2  1  0.53  0.53  0.53  1.0

Sc Ti Hg