data_[Ba12N4Cl12]
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/m]
_cell_length_a [8.9121]
_cell_length_b [13.9222]
_cell_length_c [7.8865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3NCl3]
_chemical_formula_sum '[Ba12 N4 Cl12]'
_cell_volume [961.7354]
_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  0.1920  0.3572  0.7315  1.0
  Ba  Ba1  4  0.0997  0.0000  0.8110  1.0
  N  N2  4  0.1805  0.0000  0.1404  1.0
  Cl  Cl3  4  0.0000  0.1709  0.5000  1.0
  Cl  Cl4  4  0.0000  0.2541  0.0000  1.0
  Cl  Cl5  4  0.1087  0.5000  0.3589  1.0
]