data_ScTlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   148.97
_cell_angle_beta   148.97
_cell_angle_gamma   44.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlHg
_chemical_formula_sum   'Sc1 Tl1 Hg1'
_cell_volume   72.12
_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  0.1  1.0
  Tl  Tl2  1  0.0  0.0  0.03  1.0
  Hg  Hg0  1  0.0  0.0  0.86  1.0

data_ScTlHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   112.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTlHg
_chemical_formula_sum   'Sc2 Tl2 Hg2'
_cell_volume   144.25
_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  0.1  0.0  0.1  1.0
  Tl  Tl1  2  0.03  0.0  0.03  1.0
  Hg  Hg2  2  0.36  0.5  0.86  1.0

Sc Tl Hg