data_TlInHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   10.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInHg2
_chemical_formula_sum   'Tl1 In1 Hg2'
_cell_volume   113.59
_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  0.88  0.0  0.65  1.0
  In  In2  1  0.0  0.0  0.49  1.0
  Hg  Hg0  1  0.0  0.0  0.57  1.0
  Hg  Hg1  1  0.88  0.0  0.02  1.0

data_TlInHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   10.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInHg2
_chemical_formula_sum   'Tl1 In1 Hg2'
_cell_volume   113.59
_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  Tl0  1  0.88  0.0  0.65  1.0
  In  In1  1  0.0  0.0  0.49  1.0
  Hg  Hg2  1  0.0  0.0  0.57  1.0
  Hg  Hg3  1  0.88  0.0  0.02  1.0

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