data_[Cs8Ba4Ga4I20]
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
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.2861]
_cell_length_b [21.8942]
_cell_length_c [16.6387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2BaGaI5]
_chemical_formula_sum '[Cs8 Ba4 Ga4 I20]'
_cell_volume [1925.6697]
_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
[
  Cs  Cs0  4  0.0000  0.0954  0.6700  1
  Cs  Cs1  4  0.0000  0.1304  0.3045  1
  Ba  Ba2  4  0.0000  0.2159  0.0204  1
  Ga  Ga3  4  0.0000  0.4629  0.4532  1
  I  I4  4  0.0000  0.0632  0.0612  1
  I  I5  4  0.0000  0.2732  0.6609  1
  I  I6  4  0.0000  0.3142  0.3883  1
  I  I7  4  0.0000  0.3720  0.9922  1
  I  I8  4  0.0000  0.4964  0.7733  1
]