data_TlSi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSi2Ge
_chemical_formula_sum   'Tl1 Si2 Ge1'
_cell_volume   84.57
_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  0.69  0.69  0.62  1.0
  Si  Si1  1  0.69  0.69  0.18  1.0
  Si  Si2  1  0.0  0.0  0.22  1.0
  Ge  Ge0  1  0.0  0.0  0.09  1.0

data_TlSi2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlSi2Ge
_chemical_formula_sum   'Tl2 Si4 Ge2'
_cell_volume   169.15
_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  0.19  0.5  0.62  1.0
  Si  Si1  2  0.0  0.0  0.22  1.0
  Si  Si2  2  0.19  0.5  0.18  1.0
  Ge  Ge3  2  0.0  0.0  0.09  1.0

Tl Si Si Ge
Tl Si Si Ge 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 0 1 o o o 0 3 + + + 1 3 + + o 1 2 + + o 2 3 o o o 