data_[Ba12Ge4Te2I6]
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
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.2059]
_cell_length_b [4.8707]
_cell_length_c [10.3684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Ge2TeI3]
_chemical_formula_sum '[Ba12 Ge4 Te2 I6]'
_cell_volume [1082.3940]
_cell_formula_units_Z [2]
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  0.0150  0.0000  0.2447  1.0
  Ba  Ba1  4  0.1658  0.5000  0.1144  1.0
  Ba  Ba2  4  0.1772  0.5000  0.5609  1.0
  Ge  Ge3  4  0.1652  0.0000  0.3315  1.0
  Te  Te4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1619  0.0000  0.8337  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]