data_[Tl4Ge4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4764]
_cell_length_b [18.5605]
_cell_length_c [7.3100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlGeI4]
_chemical_formula_sum '[Tl4 Ge4 I16]'
_cell_volume [1089.9762]
_cell_formula_units_Z [4]
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  4  0.0000  0.3849  0.7500  1.0
  Ge  Ge1  4  0.0000  0.1433  0.2500  1.0
  I  I2  8  0.1643  0.7853  0.6207  1.0
  I  I3  8  0.2297  0.0563  0.6151  1.0
]