data_TlCd2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.63
_cell_length_b   10.63
_cell_length_c   10.63
_cell_angle_alpha   18.39
_cell_angle_beta   18.39
_cell_angle_gamma   18.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Hg
_chemical_formula_sum   'Tl1 Cd2 Hg1'
_cell_volume   104.55
_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  0.0  0.0  0.68  1.0
  Cd  Cd0  1  0.0  0.0  0.97  1.0
  Cd  Cd1  1  0.0  0.0  0.38  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0

data_TlCd2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   3.4
_cell_length_c   10.63
_cell_angle_alpha   90.0
_cell_angle_beta   100.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCd2Hg
_chemical_formula_sum   'Tl2 Cd4 Hg2'
_cell_volume   209.1
_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  0.0  0.0  0.32  1.0
  Cd  Cd1  2  0.0  0.0  0.03  1.0
  Cd  Cd2  2  0.0  0.0  0.62  1.0
  Hg  Hg3  2  0.0  0.0  0.0  1.0

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