data_TlHgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   146.93
_cell_angle_beta   135.25
_cell_angle_gamma   56.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgGe
_chemical_formula_sum   'Tl1 Hg1 Ge1'
_cell_volume   76.1
_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  Tl2  1  0.0  0.0  0.46  1.0
  Hg  Hg1  1  0.0  0.0  0.72  1.0
  Ge  Ge0  1  0.0  0.0  0.1  1.0

data_TlHgGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.45
_cell_length_c   5.84
_cell_angle_alpha   112.38
_cell_angle_beta   106.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgGe
_chemical_formula_sum   'Tl1 Hg1 Ge1'
_cell_volume   76.1
_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  0.46  0.46  1.0
  Hg  Hg1  1  0.0  0.72  0.72  1.0
  Ge  Ge2  1  0.0  0.1  0.1  1.0

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