data_TlCdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   131.74
_cell_angle_beta   131.74
_cell_angle_gamma   70.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdHg2
_chemical_formula_sum   'Tl1 Cd1 Hg2'
_cell_volume   110.25
_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  0.79  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.4  0.0  0.39  1.0
  Hg  Hg2  1  0.0  0.4  0.39  1.0

data_TlCdHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   125.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCdHg2
_chemical_formula_sum   'Tl2 Cd2 Hg4'
_cell_volume   220.5
_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  0.79  1.0
  Cd  Cd1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  4  0.3  0.3  0.99  1.0

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