data_[Ba12Si2Te4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6686]
_cell_length_b [14.9995]
_cell_length_c [8.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SiTe2I3]
_chemical_formula_sum '[Ba12 Si2 Te4 I6]'
_cell_volume [1075.9094]
_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  0.2288  0.1563  0.2176  1.0
  Ba  Ba1  4  0.2387  0.0000  0.7802  1.0
  Si  Si2  2  0.0000  0.0000  0.0000  1.0
  Te  Te3  4  0.0000  0.3339  0.0000  1.0
  I  I4  4  0.0000  0.1719  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]