data_[Ba6Zr3W6N18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  W  2.3600  1.3500  0.7667
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1793]
_cell_length_b [6.1793]
_cell_length_c [18.6322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Zr(WN3)2]
_chemical_formula_sum '[Ba6 Zr3 W6 N18]'
_cell_volume [616.1369]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2329  1.0
  Zr  Zr1  3  0.0000  0.0000  0.0000  1.0
  W  W2  6  0.0000  0.0000  0.4272  1.0
  N  N3  18  0.0016  0.5008  0.7379  1.0
]