data_ScTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.36
_cell_angle_alpha   102.6
_cell_angle_beta   102.6
_cell_angle_gamma   37.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlHg2
_chemical_formula_sum   'Sc1 Tl1 Hg2'
_cell_volume   97.75
_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  0.56  0.0  0.53  1.0
  Tl  Tl3  1  0.66  0.0  0.88  1.0
  Hg  Hg0  1  0.05  0.0  0.06  1.0
  Hg  Hg1  1  0.61  0.0  0.35  1.0

data_ScTlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.36
_cell_length_c   5.54
_cell_angle_alpha   102.6
_cell_angle_beta   108.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlHg2
_chemical_formula_sum   'Sc1 Tl1 Hg2'
_cell_volume   97.75
_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  0.53  0.56  1.0
  Tl  Tl1  1  0.0  0.88  0.66  1.0
  Hg  Hg2  1  0.0  0.06  0.05  1.0
  Hg  Hg3  1  0.0  0.35  0.61  1.0

Sc Tl Hg Hg