data_[Y8Al1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.2406]
_cell_length_b [10.2406]
_cell_length_c [3.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Y8AlS6]
_chemical_formula_sum '[Y8 Al1 S6]'
_cell_volume [355.0518]
_cell_formula_units_Z [1]
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
[
  Y  Y0  6  0.0343  0.7040  0.2508  1
  Y  Y1  2  0.3333  0.6667  0.7491  1
  Al  Al2  1  0.0000  0.0000  0.5000  1
  S  S3  6  0.1356  0.4833  0.2507  1
]