data_[Ba12As6I2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.4294]
_cell_length_b [4.8272]
_cell_length_c [9.8660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As3IBr2]
_chemical_formula_sum '[Ba12 As6 I2 Br4]'
_cell_volume [985.9108]
_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  0.0081  0.0000  0.7244  1.0
  Ba  Ba1  4  0.1590  0.5000  0.6026  1.0
  Ba  Ba2  4  0.1767  0.5000  0.0643  1.0
  As  As3  4  0.1662  0.0000  0.8322  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.0000  1.0
  Br  Br6  4  0.1675  0.0000  0.3344  1.0
]