data_[Ba4Na4Tl8I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.0178]
_cell_length_b [20.8849]
_cell_length_c [16.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaNaTl2I5]
_chemical_formula_sum '[Ba4 Na4 Tl8 I20]'
_cell_volume [1716.7882]
_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  0.2296  0.0227  1.0
  Na  Na1  4  0.0000  0.4567  0.4536  1.0
  Tl  Tl2  4  0.0000  0.0869  0.6642  1.0
  Tl  Tl3  4  0.0000  0.1199  0.2688  1.0
  I  I4  4  0.0000  0.0662  0.0663  1.0
  I  I5  4  0.0000  0.2649  0.6723  1.0
  I  I6  4  0.0000  0.3071  0.3864  1.0
  I  I7  4  0.0000  0.3928  0.0143  1.0
  I  I8  4  0.0000  0.4939  0.7752  1.0
]