data_[Cs4Ba2Ge2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7764]
_cell_length_b [9.1101]
_cell_length_c [15.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2BaGeI6]
_chemical_formula_sum '[Cs4 Ba2 Ge2 I12]'
_cell_volume [1007.8076]
_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
[
  Cs  Cs0  4  0.2266  0.0668  0.2471  1.0
  Ba  Ba1  2  0.5000  0.0000  0.0000  1.0
  Ge  Ge2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1416  0.2195  0.9577  1.0
  I  I4  4  0.2417  0.6875  0.9587  1.0
  I  I5  4  0.3134  0.0132  0.7335  1.0
]