data_[Ca8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [11.2669]
_cell_length_b [11.2669]
_cell_length_c [20.7816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [CaS]
_chemical_formula_sum '[Ca8 S8]'
_cell_volume [2284.6462]
_cell_formula_units_Z [8]
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
[
  Ca  Ca0  6  0.2215  0.4430  0.4919  1
  Ca  Ca1  2  0.3333  0.6667  0.6965  1
  S  S2  6  0.1124  0.5562  0.4182  1
  S  S3  2  0.3333  0.6667  0.5730  1
]