data_TiTl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28
_cell_length_b   10.28
_cell_length_c   10.28
_cell_angle_alpha   18.58
_cell_angle_beta   18.58
_cell_angle_gamma   18.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Hg
_chemical_formula_sum   'Ti1 Tl2 Hg1'
_cell_volume   96.31
_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
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.53  1.0
  Tl  Tl3  1  0.0  0.0  0.76  1.0
  Hg  Hg0  1  0.0  0.0  0.15  1.0

data_TiTl2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   3.32
_cell_length_c   10.28
_cell_angle_alpha   90.0
_cell_angle_beta   100.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTl2Hg
_chemical_formula_sum   'Ti2 Tl4 Hg2'
_cell_volume   192.62
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  -0.0  0.0  0.47  1.0
  Tl  Tl2  2  -0.0  0.0  0.24  1.0
  Hg  Hg3  2  -0.0  0.0  0.85  1.0

Ti Tl Tl Hg