data_[Tl8Ge4Sb4Te20]
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
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2532]
_cell_length_b [20.7623]
_cell_length_c [13.9067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2GeSbTe5]
_chemical_formula_sum '[Tl8 Ge4 Sb4 Te20]'
_cell_volume [1228.0383]
_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  0.1174  0.6816  1.0
  Tl  Tl1  4  0.0000  0.1265  0.3285  1.0
  Ge  Ge2  4  0.0000  0.4403  0.4223  1.0
  Sb  Sb3  4  0.0000  0.2065  0.0324  1.0
  Te  Te4  4  0.0000  0.0381  0.0396  1.0
  Te  Te5  4  0.0000  0.2868  0.6841  1.0
  Te  Te6  4  0.0000  0.3182  0.3668  1.0
  Te  Te7  4  0.0000  0.3422  0.0017  1.0
  Te  Te8  4  0.0000  0.4893  0.7670  1.0
]