data_[Ba4In8Ag4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.8677]
_cell_length_b [21.0659]
_cell_length_c [15.0815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaIn2AgI5]
_chemical_formula_sum '[Ba4 In8 Ag4 I20]'
_cell_volume [1546.5062]
_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  0.1951  0.0356  1
  In  In1  4  0.0000  0.0955  0.6701  1
  In  In2  4  0.0000  0.1122  0.3444  1
  Ag  Ag3  4  0.0000  0.4413  0.4201  1
  I  I4  4  0.0000  0.0289  0.0156  1
  I  I5  4  0.0000  0.2959  0.6948  1
  I  I6  4  0.0000  0.3091  0.3732  1
  I  I7  4  0.0000  0.3590  0.0132  1
  I  I8  4  0.0000  0.4922  0.7569  1
]