data_[Ba8Ge4Sb4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [4.7896]
_cell_length_b [20.6255]
_cell_length_c [13.5475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2GeSbTe5]
_chemical_formula_sum '[Ba8 Ge4 Sb4 Te20]'
_cell_volume [1338.3324]
_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
[
  Ba  Ba0  4  0.0000  0.1134  0.6848  1.0
  Ba  Ba1  4  0.0000  0.1225  0.3086  1.0
  Ge  Ge2  4  0.0000  0.4355  0.4473  1.0
  Sb  Sb3  4  0.0000  0.2127  0.0253  1.0
  Te  Te4  4  0.0000  0.0481  0.0443  1.0
  Te  Te5  4  0.0000  0.2830  0.6713  1.0
  Te  Te6  4  0.0000  0.3132  0.3696  1.0
  Te  Te7  4  0.0000  0.3528  0.9984  1.0
  Te  Te8  4  0.0000  0.4988  0.2745  1.0
]