data_[Ba8Te4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7028]
_cell_length_b [9.8695]
_cell_length_c [8.8688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2TeI2]
_chemical_formula_sum '[Ba8 Te4 I8]'
_cell_volume [1054.0038]
_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  0.1560  0.1221  0.2390  1
  Ba  Ba1  4  0.4991  0.6207  0.7274  1
  Te  Te2  4  0.3359  0.1459  0.0153  1
  I  I3  4  0.0353  0.7047  0.6242  1
  I  I4  4  0.3398  0.6157  0.9968  1
]