data_TlCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23
_cell_length_b   9.23
_cell_length_c   9.23
_cell_angle_alpha   21.6
_cell_angle_beta   21.6
_cell_angle_gamma   21.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuHg2
_chemical_formula_sum   'Tl1 Cu1 Hg2'
_cell_volume   93.36
_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  0.52  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.86  1.0
  Hg  Hg2  1  0.0  0.0  0.18  1.0

data_TlCuHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   3.46
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   102.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCuHg2
_chemical_formula_sum   'Tl2 Cu2 Hg4'
_cell_volume   186.72
_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  0.48  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.0  0.0  0.14  1.0
  Hg  Hg3  2  0.0  0.0  0.82  1.0

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