data_[Ba2N2Cl2]
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 [P2_1/m]
_cell_length_a [4.4624]
_cell_length_b [4.4263]
_cell_length_c [7.7382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaNCl]
_chemical_formula_sum '[Ba2 N2 Cl2]'
_cell_volume [152.6737]
_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  2  0.2213  0.7500  0.7184  1
  N  N1  2  0.3138  0.2500  0.5109  1
  Cl  Cl2  2  0.2641  0.7500  0.1430  1
]