data_[Ba12Ag2Ge4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.2593]
_cell_length_b [4.9218]
_cell_length_c [10.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6AgGe2I3]
_chemical_formula_sum '[Ba12 Ag2 Ge4 I6]'
_cell_volume [1069.7169]
_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  0.0133  0.0000  0.2454  1.0
  Ba  Ba1  4  0.1647  0.5000  0.1106  1.0
  Ba  Ba2  4  0.1777  0.5000  0.5555  1.0
  Ag  Ag3  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge4  4  0.1617  0.0000  0.3208  1.0
  I  I5  4  0.1633  0.0000  0.8275  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]