data_[Ba4Th8W4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Th  1.3000  1.8000  1.0800
  W  2.3600  1.3500  0.7667
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.0343]
_cell_length_b [7.0343]
_cell_length_c [11.7748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaTh2WN5]
_chemical_formula_sum '[Ba4 Th8 W4 N20]'
_cell_volume [582.6327]
_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  0.0000  0.0000  0.2500  1
  Th  Th1  8  0.1809  0.3191  0.0000  1
  W  W2  4  0.0000  0.5000  0.2500  1
  N  N3  16  0.1409  0.3591  0.3598  1
  N  N4  4  0.0000  0.0000  0.0000  1
]