data_TlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.69
_cell_angle_alpha   119.01
_cell_angle_beta   119.01
_cell_angle_gamma   39.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGe
_chemical_formula_sum   'Tl2 Ge2'
_cell_volume   106.91
_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  0.96  0.0  0.71  1.0
  Tl  Tl3  1  0.11  0.0  0.17  1.0
  Ge  Ge0  1  0.51  0.0  0.28  1.0
  Ge  Ge1  1  0.56  0.0  0.6  1.0

data_TlGe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.98
_cell_length_b   5.69
_cell_length_c   5.85
_cell_angle_alpha   119.01
_cell_angle_beta   109.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlGe
_chemical_formula_sum   'Tl2 Ge2'
_cell_volume   106.91
_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  0.0  0.27  0.93  1.0
  Ge  Ge1  2  0.0  0.16  0.53  1.0

Tl Tl Ge Ge