data_Ti2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlHg
_chemical_formula_sum   'Ti2 Tl1 Hg1'
_cell_volume   83.69
_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  0.09  0.0  0.05  1.0
  Ti  Ti2  1  0.0  0.0  0.2  1.0
  Tl  Tl3  1  0.09  0.0  0.74  1.0
  Hg  Hg0  1  0.0  0.0  0.03  1.0

data_Ti2TlHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2TlHg
_chemical_formula_sum   'Ti2 Tl1 Hg1'
_cell_volume   83.75
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ti0  1  0.0  0.0  0.2  1.0
  Ti  Ti1  1  0.09  0.0  0.05  1.0
  Tl  Tl2  1  0.09  0.0  0.74  1.0
  Hg  Hg3  1  0.0  0.0  0.03  1.0

Ti Ti Tl Hg
Ti Ti Tl Hg 0 3 o o o 0 1 o o o 0 2 o o - 1 3 o o o 2 2 o + o 2 2 + o o 2 3 o o + 