data_[Ba16Te4Se8I4]
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
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [9.6561]
_cell_length_b [9.7439]
_cell_length_c [13.7016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ba4TeSe2I]
_chemical_formula_sum '[Ba16 Te4 Se8 I4]'
_cell_volume [1289.1528]
_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  8  0.0000  0.0218  0.7446  1
  Ba  Ba1  8  0.2397  0.2500  0.5105  1
  Te  Te2  4  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.0000  0.5000  1
  Se  Se4  4  0.2500  0.2500  0.7500  1
  I  I5  4  0.2500  0.2500  0.2500  1
]