data_[Zn9S9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0711]
_cell_length_b [19.1880]
_cell_length_c [19.1880]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn9 S9]'
_cell_volume [2254.6495]
_cell_formula_units_Z [9]
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
[
  Zn  Zn0  1  0.0174  0.4258  0.8804  1
  Zn  Zn1  1  0.1280  0.5466  0.8781  1
  Zn  Zn2  1  0.2295  0.5066  0.1344  1
  Zn  Zn3  1  0.2479  0.6104  0.0427  1
  Zn  Zn4  1  0.4461  0.3528  0.0775  1
  Zn  Zn5  1  0.4943  0.4136  0.9624  1
  Zn  Zn6  1  0.5422  0.6632  0.9321  1
  Zn  Zn7  1  0.7903  0.5577  0.9503  1
  Zn  Zn8  1  0.9716  0.3887  0.0337  1
  S  S9  1  0.1794  0.3555  0.9262  1
  S  S10  1  0.1809  0.3922  0.1434  1
  S  S11  1  0.2551  0.6789  0.9722  1
  S  S12  1  0.4550  0.5498  0.0836  1
  S  S13  1  0.6775  0.3241  0.9941  1
  S  S14  1  0.6812  0.4312  0.8728  1
  S  S15  1  0.8347  0.6503  0.9070  1
  S  S16  1  0.9183  0.5385  0.1291  1
  S  S17  1  0.9307  0.6141  0.0798  1
]