data_[Ba4Tl8Ag4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  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 [4.8786]
_cell_length_b [21.0953]
_cell_length_c [15.1415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaTl2AgI5]
_chemical_formula_sum '[Ba4 Tl8 Ag4 I20]'
_cell_volume [1558.3153]
_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  0.1932  0.0331  1.0
  Tl  Tl1  4  0.0000  0.1036  0.6766  1.0
  Tl  Tl2  4  0.0000  0.1117  0.3443  1.0
  Ag  Ag3  4  0.0000  0.4441  0.4210  1.0
  I  I4  4  0.0000  0.0282  0.0151  1.0
  I  I5  4  0.0000  0.2943  0.6913  1.0
  I  I6  4  0.0000  0.3117  0.3716  1.0
  I  I7  4  0.0000  0.3561  0.0146  1.0
  I  I8  4  0.0000  0.4932  0.7564  1.0
]