data_[Tl8Cu4Ge4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4437]
_cell_length_b [20.3552]
_cell_length_c [14.9204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2CuGeI5]
_chemical_formula_sum '[Tl8 Cu4 Ge4 I20]'
_cell_volume [1349.6001]
_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  0.0986  0.6750  1.0
  Tl  Tl1  4  0.0000  0.1299  0.3165  1.0
  Cu  Cu2  4  0.0000  0.4358  0.4401  1.0
  Ge  Ge3  4  0.0000  0.2062  0.0229  1.0
  I  I4  4  0.0000  0.0498  0.0337  1.0
  I  I5  4  0.0000  0.2852  0.6612  1.0
  I  I6  4  0.0000  0.3087  0.3833  1.0
  I  I7  4  0.0000  0.3487  0.0018  1.0
  I  I8  4  0.0000  0.4985  0.7896  1.0
]