data_[Tl8In4Ge4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1428]
_cell_length_b [21.2565]
_cell_length_c [13.6530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2InGeTe5]
_chemical_formula_sum '[Tl8 In4 Ge4 Te20]'
_cell_volume [1202.3017]
_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  0.1218  0.3171  1.0
  Tl  Tl1  4  0.0000  0.1245  0.6814  1.0
  In  In2  4  0.0000  0.2180  0.0290  1.0
  Ge  Ge3  4  0.0000  0.4423  0.4296  1.0
  Te  Te4  4  0.0000  0.0326  0.0490  1.0
  Te  Te5  4  0.0000  0.2933  0.6809  1.0
  Te  Te6  4  0.0000  0.3212  0.3796  1.0
  Te  Te7  4  0.0000  0.3506  0.9942  1.0
  Te  Te8  4  0.0000  0.4954  0.7632  1.0
]