data_[Zr8W16S12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  W  2.3600  1.3500  0.7667
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8205]
_cell_length_b [5.6111]
_cell_length_c [12.6748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2W4(SN)3]
_chemical_formula_sum '[Zr8 W16 S12 N12]'
_cell_volume [701.7836]
_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
[
  Zr  Zr0  8  0.0457  0.4215  0.9019  1
  W  W1  8  0.0955  0.0535  0.1099  1
  W  W2  8  0.1708  0.0668  0.4297  1
  S  S3  8  0.1726  0.3635  0.2726  1
  S  S4  4  0.0000  0.0881  0.7500  1
  N  N5  8  0.0718  0.2549  0.5113  1
  N  N6  4  0.2500  0.2500  0.0000  1
]