data_[Tl2Cd1Ge1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0960]
_cell_length_b [8.4315]
_cell_length_c [8.4830]
_cell_angle_alpha [100.5965]
_cell_angle_beta [110.3708]
_cell_angle_gamma [115.7550]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2CdGeI6]
_chemical_formula_sum '[Tl2 Cd1 Ge1 I6]'
_cell_volume [448.7527]
_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  0.9308  0.9866  0.9103  1.0
  Tl  Tl1  1  0.9466  0.4841  0.4259  1.0
  Cd  Cd2  1  0.4580  0.6863  0.1237  1.0
  Ge  Ge3  1  0.3686  0.1619  0.5500  1.0
  I  I4  1  0.2050  0.8053  0.2049  1.0
  I  I5  1  0.2765  0.9595  0.7599  1.0
  I  I6  1  0.4081  0.5331  0.7643  1.0
  I  I7  1  0.4258  0.3971  0.2585  1.0
  I  I8  1  0.7927  0.3000  0.7242  1.0
  I  I9  1  0.8646  0.0245  0.2935  1.0
]