data_TlSi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   7.07
_cell_angle_alpha   104.35
_cell_angle_beta   104.35
_cell_angle_gamma   57.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSi2Ge
_chemical_formula_sum   'Tl1 Si2 Ge1'
_cell_volume   83.97
_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  0.36  0.0  0.46  1.0
  Si  Si1  1  0.67  0.0  0.63  1.0
  Si  Si2  1  0.18  0.0  0.53  1.0
  Ge  Ge0  1  0.52  0.0  0.32  1.0

data_TlSi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.82
_cell_length_c   7.07
_cell_angle_alpha   104.35
_cell_angle_beta   90.0
_cell_angle_gamma   118.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSi2Ge
_chemical_formula_sum   'Tl1 Si2 Ge1'
_cell_volume   83.97
_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  0.64  0.54  1.0
  Si  Si1  1  0.0  0.33  0.37  1.0
  Si  Si2  1  0.0  0.82  0.47  1.0
  Ge  Ge3  1  0.0  0.48  0.68  1.0

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