data_TlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGe
_chemical_formula_sum   'Tl2 Ge2'
_cell_volume   104.07
_cell_formula_units_Z   2
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  0.99  0.32  0.5  1.0
  Tl  Tl3  1  0.99  0.68  0.42  1.0
  Ge  Ge0  1  0.99  0.32  0.87  1.0
  Ge  Ge1  1  0.99  0.68  0.06  1.0

data_TlGe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.78
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlGe
_chemical_formula_sum   'Tl2 Ge2'
_cell_volume   104.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.32  0.04  1.0
  Ge  Ge1  2  0.5  0.32  0.4  1.0

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