data_[Cr16S22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.0424]
_cell_length_b [9.1770]
_cell_length_c [19.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cr8S11]
_chemical_formula_sum '[Cr16 S22]'
_cell_volume [2894.4546]
_cell_formula_units_Z [2]
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
[
  Cr  Cr0  4  0.1209  0.3428  0.5557  1
  Cr  Cr1  4  0.3775  0.1635  0.5549  1
  Cr  Cr2  2  0.0915  0.5000  0.4533  1
  Cr  Cr3  2  0.2486  0.5000  0.4871  1
  Cr  Cr4  2  0.2666  0.0000  0.4968  1
  Cr  Cr5  2  0.4009  0.0000  0.4538  1
  S  S6  4  0.0664  0.2454  0.4521  1
  S  S7  4  0.2491  0.2503  0.5154  1
  S  S8  4  0.4328  0.2500  0.4487  1
  S  S9  2  0.2007  0.5000  0.6177  1
  S  S10  2  0.2030  0.5000  0.3820  1
  S  S11  2  0.2929  0.0000  0.3853  1
  S  S12  2  0.3026  0.0000  0.6191  1
  S  S13  2  0.4972  0.0000  0.5543  1
]