data_[Y24Al4S16]
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 [Cmcm]
_cell_length_a [3.9068]
_cell_length_b [13.1086]
_cell_length_c [20.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y6AlS4]
_chemical_formula_sum '[Y24 Al4 S16]'
_cell_volume [1025.8769]
_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
[
  Y  Y0  8  0.0000  0.0445  0.1609  1
  Y  Y1  8  0.0000  0.2280  0.5860  1
  Y  Y2  4  0.0000  0.3409  0.2500  1
  Y  Y3  4  0.0000  0.5000  0.0000  1
  Al  Al4  4  0.0000  0.3339  0.7500  1
  S  S5  8  0.0000  0.1383  0.0394  1
  S  S6  8  0.0000  0.4090  0.1224  1
]