data_[Ba2Ti2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1380]
_cell_length_b [3.5038]
_cell_length_c [7.1700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTiN]
_chemical_formula_sum '[Ba2 Ti2 N2]'
_cell_volume [144.8211]
_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  0.3146  0.2500  0.7246  1
  Ti  Ti1  2  0.1411  0.2500  0.1376  1
  N  N2  2  0.1953  0.7500  0.0288  1
]