data_[Ba12As4I2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3816]
_cell_length_b [4.7619]
_cell_length_c [9.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As2ICl3]
_chemical_formula_sum '[Ba12 As4 I2 Cl6]'
_cell_volume [901.1194]
_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  0.0069  0.0000  0.2728  1.0
  Ba  Ba1  4  0.1707  0.5000  0.5706  1.0
  Ba  Ba2  4  0.1743  0.5000  0.1071  1.0
  As  As3  4  0.1655  0.0000  0.3301  1.0
  I  I4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1639  0.0000  0.8364  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]