data_[Ba3N2]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.2051]
_cell_length_b [9.0375]
_cell_length_c [18.3736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba3N2]
_chemical_formula_sum '[Ba3 N2]'
_cell_volume [698.2704]
_cell_formula_units_Z [1]
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  0.0000  0.2487  0.5370  1
  Ba  Ba1  1  0.5000  0.0000  0.3534  1
  N  N2  2  0.5000  0.4310  0.5363  1
]