data_TlInHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   5.06
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   101.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInHg2
_chemical_formula_sum   'Tl1 In1 Hg2'
_cell_volume   113.03
_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  0.09  0.0  0.23  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.8  0.53  0.89  1.0
  Hg  Hg1  1  0.38  0.53  0.56  1.0

data_TlInHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.06
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   101.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInHg2
_chemical_formula_sum   'Tl1 In1 Hg2'
_cell_volume   113.03
_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  0.09  0.0  0.23  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.38  0.53  0.56  1.0
  Hg  Hg3  1  0.8  0.53  0.89  1.0

Tl In Hg Hg