data_[Ba10N2Cl8]
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 [I4]
_cell_length_a [9.9616]
_cell_length_b [9.9616]
_cell_length_c [6.3258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Ba5NCl4]
_chemical_formula_sum '[Ba10 N2 Cl8]'
_cell_volume [627.7264]
_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  0.0916  0.7401  0.0009  1
  Ba  Ba1  2  0.0000  0.0000  0.4875  1
  N  N2  2  0.0000  0.0000  0.0215  1
  Cl  Cl3  8  0.0913  0.6920  0.4994  1
]