data_[Ba12Bi4Te2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  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 [22.1682]
_cell_length_b [5.1190]
_cell_length_c [10.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Bi2TeI3]
_chemical_formula_sum '[Ba12 Bi4 Te2 I6]'
_cell_volume [1124.8285]
_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  0.0065  0.0000  0.2388  1.0
  Ba  Ba1  4  0.1625  0.5000  0.0970  1.0
  Ba  Ba2  4  0.1725  0.5000  0.5676  1.0
  Bi  Bi3  4  0.1656  0.0000  0.3292  1.0
  Te  Te4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1649  0.0000  0.8325  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]