data_Tl4GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   7.77
_cell_angle_alpha   106.4
_cell_angle_beta   106.4
_cell_angle_gamma   83.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4GeS4
_chemical_formula_sum   'Tl8 Ge2 S8'
_cell_volume   528.26
_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  Tl10  1  0.08  0.21  0.25  1.0
  Tl  Tl11  1  0.15  0.25  0.62  1.0
  Tl  Tl12  1  0.76  0.33  0.43  1.0
  Tl  Tl13  1  0.62  0.75  0.02  1.0
  Tl  Tl14  1  0.47  0.01  0.59  1.0
  Tl  Tl15  1  1.0  0.99  0.18  1.0
  Tl  Tl16  1  0.29  0.67  0.03  1.0
  Tl  Tl17  1  0.55  0.79  0.65  1.0
  Ge  Ge0  1  0.43  0.43  0.28  1.0
  Ge  Ge1  1  0.95  0.57  0.87  1.0
  S  S2  1  0.13  0.21  0.16  1.0
  S  S3  1  0.58  0.08  0.53  1.0
  S  S4  1  0.17  0.73  0.56  1.0
  S  S5  1  0.7  0.27  0.15  1.0
  S  S6  1  0.87  0.65  0.12  1.0
  S  S7  1  0.6  0.79  0.57  1.0
  S  S8  1  0.34  0.35  0.53  1.0
  S  S9  1  0.11  0.92  0.13  1.0

data_Tl4GeS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.77
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   83.65
_cell_angle_beta   73.6
_cell_angle_gamma   73.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4GeS4
_chemical_formula_sum   'Tl8 Ge2 S8'
_cell_volume   528.26
_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  Tl0  1  0.02  0.38  0.25  1.0
  Tl  Tl1  1  0.03  0.71  0.33  1.0
  Tl  Tl2  1  0.18  0.0  0.01  1.0
  Tl  Tl3  1  0.25  0.92  0.79  1.0
  Tl  Tl4  1  0.43  0.24  0.67  1.0
  Tl  Tl5  1  0.59  0.53  0.99  1.0
  Tl  Tl6  1  0.62  0.85  0.75  1.0
  Tl  Tl7  1  0.65  0.45  0.21  1.0
  Ge  Ge8  1  0.28  0.57  0.57  1.0
  Ge  Ge9  1  0.87  0.05  0.43  1.0
  S  S10  1  0.12  0.13  0.35  1.0
  S  S11  1  0.13  0.89  0.08  1.0
  S  S12  1  0.15  0.3  0.73  1.0
  S  S13  1  0.16  0.87  0.79  1.0
  S  S14  1  0.53  0.66  0.65  1.0
  S  S15  1  0.53  0.42  0.92  1.0
  S  S16  1  0.56  0.83  0.27  1.0
  S  S17  1  0.57  0.4  0.21  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Ge Ge S S S S S S S S