data_[Ba4W4N12]
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 [C2/m]
_cell_length_a [13.9141]
_cell_length_b [3.9344]
_cell_length_c [6.5739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaWN3]
_chemical_formula_sum '[Ba4 W4 N12]'
_cell_volume [347.3559]
_cell_formula_units_Z [4]
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  4  0.1059  0.5000  0.3144  1.0
  W  W1  4  0.1605  0.0000  0.8794  1.0
  N  N2  4  0.0335  0.0000  0.9448  1.0
  N  N3  4  0.1458  0.0000  0.5980  1.0
  N  N4  4  0.1906  0.5000  0.9770  1.0
]