data_[Ba8Tl4I2]
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 [P1]
_cell_length_a [9.0583]
_cell_length_b [9.0944]
_cell_length_c [9.2286]
_cell_angle_alpha [83.1583]
_cell_angle_beta [67.8806]
_cell_angle_gamma [71.1312]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4Tl2I]
_chemical_formula_sum '[Ba8 Tl4 I2]'
_cell_volume [666.4473]
_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  1  0.0346  0.8417  0.3783  1
  Ba  Ba1  1  0.3230  0.3973  0.4794  1
  Ba  Ba2  1  0.3345  0.9507  0.8892  1
  Ba  Ba3  1  0.3666  0.4385  0.9206  1
  Ba  Ba4  1  0.5387  0.9103  0.3638  1
  Ba  Ba5  1  0.7958  0.3883  0.2819  1
  Ba  Ba6  1  0.8356  0.7500  0.8533  1
  Ba  Ba7  1  0.9103  0.2347  0.7156  1
  Tl  Tl8  1  0.2564  0.7441  0.6379  1
  Tl  Tl9  1  0.4781  0.6405  0.1493  1
  Tl  Tl10  1  0.6336  0.1254  0.6174  1
  Tl  Tl11  1  0.6525  0.6110  0.6373  1
  I  I12  1  0.2093  0.1828  0.2527  1
  I  I13  1  0.8812  0.0346  0.0731  1
]