data_[Ba2Tl2I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8538]
_cell_length_b [11.5561]
_cell_length_c [9.2076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTlI4]
_chemical_formula_sum '[Ba2 Tl2 I8]'
_cell_volume [688.8800]
_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
[
  Ba  Ba0  2  0.4167  0.7500  0.3671  1.0
  Tl  Tl1  2  0.2213  0.2500  0.0623  1.0
  I  I2  4  0.4015  0.0621  0.3145  1.0
  I  I3  2  0.1111  0.2500  0.6966  1.0
  I  I4  2  0.2461  0.7500  0.9721  1.0
]