data_[Ba12Bi2Te4I6]
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 [8.7373]
_cell_length_b [15.1264]
_cell_length_c [8.7175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6BiTe2I3]
_chemical_formula_sum '[Ba12 Bi2 Te4 I6]'
_cell_volume [1086.6435]
_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  0.2420  0.1660  0.2283  1.0
  Ba  Ba1  4  0.2447  0.5000  0.2293  1.0
  Bi  Bi2  2  0.0000  0.0000  0.0000  1.0
  Te  Te3  4  0.0000  0.3336  0.0000  1.0
  I  I4  4  0.0000  0.1671  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]