data_[Ba2As4I16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1572]
_cell_length_b [11.8555]
_cell_length_c [8.1915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(AsI4)2]
_chemical_formula_sum '[Ba2 As4 I16]'
_cell_volume [1322.4043]
_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  2  0.0000  0.0000  0.0000  1.0
  As  As1  4  0.1926  0.0000  0.6563  1.0
  I  I2  8  0.1113  0.1850  0.7763  1.0
  I  I3  4  0.1243  0.5000  0.1624  1.0
  I  I4  4  0.2196  0.0000  0.3232  1.0
]