data_[Ba16As2N4]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9490]
_cell_length_b [11.0419]
_cell_length_c [7.2923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8AsN2]
_chemical_formula_sum '[Ba16 As2 N4]'
_cell_volume [1202.9269]
_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  0.1145  0.1836  0.7565  1.0
  Ba  Ba1  4  0.1460  0.5000  0.2696  1.0
  Ba  Ba2  4  0.1785  0.0000  0.2766  1.0
  As  As3  2  0.0000  0.0000  0.0000  1.0
  N  N4  4  0.1948  0.0000  0.6266  1.0
]