data_[Ba4Tl4I4Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8516]
_cell_length_b [9.9359]
_cell_length_c [9.1738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTlICl4]
_chemical_formula_sum '[Ba4 Tl4 I4 Cl16]'
_cell_volume [1139.8176]
_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  0.2097  0.0000  0.0957  1
  Tl  Tl1  4  0.1421  0.5000  0.3077  1
  I  I2  4  0.0167  0.0000  0.7661  1
  Cl  Cl3  8  0.1741  0.3187  0.1191  1
  Cl  Cl4  4  0.0530  0.5000  0.7007  1
  Cl  Cl5  4  0.2091  0.0000  0.4683  1
]