data_[Ba8Sn4Ge4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  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 [4.6411]
_cell_length_b [21.0099]
_cell_length_c [13.7032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnGeTe5]
_chemical_formula_sum '[Ba8 Sn4 Ge4 Te20]'
_cell_volume [1336.1783]
_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  0.1181  0.6822  1
  Ba  Ba1  4  0.0000  0.1212  0.3141  1
  Sn  Sn2  4  0.0000  0.2125  0.0275  1
  Ge  Ge3  4  0.0000  0.4303  0.4396  1
  Te  Te4  4  0.0000  0.0469  0.0438  1
  Te  Te5  4  0.0000  0.2863  0.6781  1
  Te  Te6  4  0.0000  0.3140  0.3633  1
  Te  Te7  4  0.0000  0.3521  0.9996  1
  Te  Te8  4  0.0000  0.4967  0.2758  1
]