data_TlCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   153.66
_cell_angle_beta   143.34
_cell_angle_gamma   45.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuHg2
_chemical_formula_sum   'Tl1 Cu1 Hg2'
_cell_volume   96.24
_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  0.63  0.0  0.75  1.0
  Cu  Cu0  1  0.0  0.0  0.23  1.0
  Hg  Hg1  1  0.63  0.0  0.92  1.0
  Hg  Hg2  1  0.0  0.0  0.84  1.0

data_TlCuHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.49
_cell_length_c   7.14
_cell_angle_alpha   108.33
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuHg2
_chemical_formula_sum   'Tl1 Cu1 Hg2'
_cell_volume   96.24
_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  0.0  0.75  0.12  1.0
  Cu  Cu1  1  0.0  0.23  0.23  1.0
  Hg  Hg2  1  0.0  0.84  0.84  1.0
  Hg  Hg3  1  0.0  0.92  0.29  1.0

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