data_[Ba2V2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  V  1.6300  1.3500  0.7775
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1922]
_cell_length_b [5.8806]
_cell_length_c [6.5208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaVN3]
_chemical_formula_sum '[Ba2 V2 N6]'
_cell_volume [156.9972]
_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  0.3889  0.7500  0.7231  1.0
  V  V1  2  0.0808  0.7500  0.1729  1.0
  N  N2  2  0.0000  0.0000  0.0000  1.0
  N  N3  2  0.1848  0.2500  0.6228  1.0
  N  N4  2  0.4942  0.7500  0.3124  1.0
]