data_[Ba12As4I6N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0743]
_cell_length_b [13.9722]
_cell_length_c [8.8410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6As2I3N]
_chemical_formula_sum '[Ba12 As4 I6 N2]'
_cell_volume [949.8095]
_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  0.2142  0.1504  0.1909  1.0
  Ba  Ba1  4  0.2365  0.0000  0.8078  1.0
  As  As2  4  0.0000  0.3337  0.0000  1.0
  I  I3  4  0.0000  0.1714  0.5000  1.0
  I  I4  2  0.0000  0.5000  0.5000  1.0
  N  N5  2  0.0000  0.0000  0.0000  1.0
]