data_[Ba16N4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3969]
_cell_length_b [20.0250]
_cell_length_c [7.3796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4NCl]
_chemical_formula_sum '[Ba16 N4 Cl4]'
_cell_volume [1081.4806]
_cell_formula_units_Z [4]
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  0.2178  0.1773  0.7242  1
  Ba  Ba1  8  0.2192  0.0618  0.1599  1
  N  N2  4  0.0000  0.1099  0.7500  1
  Cl  Cl3  4  0.0000  0.4403  0.2500  1
]