data_[Ba12Sn4Bi2I6]
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
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.1282]
_cell_length_b [5.0441]
_cell_length_c [10.1855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Sn2BiI3]
_chemical_formula_sum '[Ba12 Sn4 Bi2 I6]'
_cell_volume [1074.1255]
_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  0.0194  0.0000  0.7874  1.0
  Ba  Ba1  4  0.1642  0.5000  0.1625  1.0
  Ba  Ba2  4  0.1691  0.5000  0.6876  1.0
  Sn  Sn3  4  0.2011  0.0000  0.9543  1.0
  Bi  Bi4  2  0.0000  0.5000  0.0000  1.0
  I  I5  4  0.1621  0.0000  0.4243  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]