data_TlIn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2Hg
_chemical_formula_sum   'Tl1 In2 Hg1'
_cell_volume   111.24
_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
  Tl  Tl3  1  0.7  0.7  0.0  1.0
  In  In1  1  0.0  0.7  0.91  1.0
  In  In2  1  0.7  0.0  0.91  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_TlIn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlIn2Hg
_chemical_formula_sum   'Tl2 In4 Hg2'
_cell_volume   222.49
_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
  Tl  Tl0  2  0.2  0.5  0.0  1.0
  In  In1  4  0.35  0.35  0.91  1.0
  Hg  Hg2  2  0.0  0.0  0.0  1.0

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