data_TlHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.03
_cell_length_b   11.03
_cell_length_c   11.03
_cell_angle_alpha   17.25
_cell_angle_beta   17.25
_cell_angle_gamma   17.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Ge
_chemical_formula_sum   'Tl1 Hg2 Ge1'
_cell_volume   102.82
_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  0.29  1.0
  Hg  Hg1  1  0.0  0.0  0.21  1.0
  Hg  Hg2  1  0.0  0.0  0.36  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_TlHg2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   3.31
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   99.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlHg2Ge
_chemical_formula_sum   'Tl2 Hg4 Ge2'
_cell_volume   205.64
_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  0.71  1.0
  Hg  Hg1  2  0.0  0.0  0.64  1.0
  Hg  Hg2  2  0.0  0.0  0.79  1.0
  Ge  Ge3  2  0.0  0.0  0.0  1.0

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