data_[Ba12Sn4Te2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  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 [22.5680]
_cell_length_b [4.8788]
_cell_length_c [10.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Sn2TeI3]
_chemical_formula_sum '[Ba12 Sn4 Te2 I6]'
_cell_volume [1134.7560]
_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  4  0.0111  0.0000  0.2402  1.0
  Ba  Ba1  4  0.1631  0.5000  0.0966  1.0
  Ba  Ba2  4  0.1750  0.5000  0.5689  1.0
  Sn  Sn3  4  0.1652  0.0000  0.3271  1.0
  Te  Te4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1616  0.0000  0.8318  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]