data_TlHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   5.37
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Ge
_chemical_formula_sum   'Tl1 Hg2 Ge1'
_cell_volume   103.85
_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  0.72  0.0  0.81  1.0
  Hg  Hg1  1  0.0  0.69  0.81  1.0
  Hg  Hg2  1  0.72  0.69  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_TlHg2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.37
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Ge
_chemical_formula_sum   'Tl1 Hg2 Ge1'
_cell_volume   103.85
_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  0.72  0.0  0.81  1.0
  Hg  Hg1  1  -0.0  0.69  0.81  1.0
  Hg  Hg2  1  0.72  0.69  0.0  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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