data_[Ba12Sb2Te6I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  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 [8.7058]
_cell_length_b [15.0542]
_cell_length_c [8.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SbTe3I2]
_chemical_formula_sum '[Ba12 Sb2 Te6 I4]'
_cell_volume [1073.5294]
_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  0.2444  0.1582  0.2586  1
  Ba  Ba1  4  0.2286  0.0000  0.7396  1
  Sb  Sb2  2  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.1721  0.5000  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  I  I5  4  0.0000  0.3343  0.0000  1
]