data_[Ba2W2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  W  2.3600  1.3500  0.7667
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1161]
_cell_length_b [5.9314]
_cell_length_c [7.6474]
_cell_angle_alpha [73.0624]
_cell_angle_beta [72.9408]
_cell_angle_gamma [65.3354]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaWN3]
_chemical_formula_sum '[Ba2 W2 N6]'
_cell_volume [197.7638]
_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  1  0.3303  0.9529  0.2867  1.0
  Ba  Ba1  1  0.5393  0.2103  0.6921  1.0
  W  W2  1  0.1961  0.7504  0.9021  1.0
  W  W3  1  0.7065  0.3599  0.0629  1.0
  N  N4  1  0.2567  0.7473  0.6588  1.0
  N  N5  1  0.3302  0.3864  0.0300  1.0
  N  N6  1  0.5411  0.7720  0.9462  1.0
  N  N7  1  0.7030  0.2033  0.3056  1.0
  N  N8  1  0.7964  0.6801  0.0163  1.0
  N  N9  1  0.9539  0.1233  0.9111  1.0
]