data_LiTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.69
_cell_angle_alpha   103.74
_cell_angle_beta   103.74
_cell_angle_gamma   39.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlHg2
_chemical_formula_sum   'Li1 Tl1 Hg2'
_cell_volume   99.53
_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
  Li  Li2  1  0.34  0.0  0.95  1.0
  Tl  Tl3  1  0.25  0.0  0.43  1.0
  Hg  Hg0  1  0.58  0.0  0.4  1.0
  Hg  Hg1  1  0.34  0.0  0.98  1.0

data_LiTlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.33
_cell_length_c   5.69
_cell_angle_alpha   103.74
_cell_angle_beta   90.0
_cell_angle_gamma   109.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlHg2
_chemical_formula_sum   'Li1 Tl1 Hg2'
_cell_volume   99.53
_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
  Li  Li0  1  0.0  0.66  0.05  1.0
  Tl  Tl1  1  0.0  0.75  0.57  1.0
  Hg  Hg2  1  0.0  0.42  0.6  1.0
  Hg  Hg3  1  0.0  0.66  0.02  1.0

Li Tl Hg Hg