data_[Ba8Sc4Ge4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  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 [4.6633]
_cell_length_b [20.2249]
_cell_length_c [13.7911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScGeTe5]
_chemical_formula_sum '[Ba8 Sc4 Ge4 Te20]'
_cell_volume [1300.7069]
_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  0.1221  0.6874  1.0
  Ba  Ba1  4  0.0000  0.1258  0.3158  1.0
  Sc  Sc2  4  0.0000  0.2076  0.0243  1.0
  Ge  Ge3  4  0.0000  0.4363  0.4425  1.0
  Te  Te4  4  0.0000  0.0544  0.0450  1.0
  Te  Te5  4  0.0000  0.2946  0.6594  1.0
  Te  Te6  4  0.0000  0.3107  0.3758  1.0
  Te  Te7  4  0.0000  0.3478  0.0032  1.0
  Te  Te8  4  0.0000  0.4991  0.2706  1.0
]