data_[Ba1W1N3]
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 [P4mm]
_cell_length_a [3.8527]
_cell_length_b [3.8527]
_cell_length_c [5.4473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaWN3]
_chemical_formula_sum '[Ba1 W1 N3]'
_cell_volume [80.8552]
_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  1  0.5000  0.5000  0.2412  1.0
  W  W1  1  0.0000  0.0000  0.7346  1.0
  N  N2  2  0.0000  0.5000  0.8410  1.0
  N  N3  1  0.0000  0.0000  0.4052  1.0
]