data_TlCdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   5.34
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdHg2
_chemical_formula_sum   'Tl1 Cd1 Hg2'
_cell_volume   110.15
_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  0.91  0.0  0.7  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.67  0.7  1.0
  Hg  Hg2  1  0.91  0.67  0.0  1.0

data_TlCdHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   5.34
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdHg2
_chemical_formula_sum   'Tl1 Cd1 Hg2'
_cell_volume   110.15
_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  0.91  0.0  0.7  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.67  0.7  1.0
  Hg  Hg3  1  0.91  0.67  0.0  1.0

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