data_[Ba12Te4Se2I6]
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 [C2/m]
_cell_length_a [8.5276]
_cell_length_b [14.7478]
_cell_length_c [8.6488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Te2SeI3]
_chemical_formula_sum '[Ba12 Te4 Se2 I6]'
_cell_volume [1027.5199]
_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  8  0.2347  0.1608  0.2226  1
  Ba  Ba1  4  0.2458  0.0000  0.7746  1
  Te  Te2  4  0.0000  0.3339  0.0000  1
  Se  Se3  2  0.0000  0.0000  0.0000  1
  I  I4  4  0.0000  0.1712  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]