data_[Ba8Ge4Bi4Te20]
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
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.8051]
_cell_length_b [20.7430]
_cell_length_c [13.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2GeBiTe5]
_chemical_formula_sum '[Ba8 Ge4 Bi4 Te20]'
_cell_volume [1358.6666]
_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  0.1139  0.6840  1.0
  Ba  Ba1  4  0.0000  0.1207  0.3114  1.0
  Ge  Ge2  4  0.0000  0.4363  0.4447  1.0
  Bi  Bi3  4  0.0000  0.2122  0.0261  1.0
  Te  Te4  4  0.0000  0.0476  0.0413  1.0
  Te  Te5  4  0.0000  0.2840  0.6768  1.0
  Te  Te6  4  0.0000  0.3147  0.3677  1.0
  Te  Te7  4  0.0000  0.3561  0.9993  1.0
  Te  Te8  4  0.0000  0.4985  0.2727  1.0
]