data_[Y24Si4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9530]
_cell_length_b [12.8047]
_cell_length_c [19.8163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y6SiS4]
_chemical_formula_sum '[Y24 Si4 S16]'
_cell_volume [1003.0305]
_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  0.0514  0.1653  1
  Y  Y1  8  0.0000  0.2272  0.5876  1
  Y  Y2  4  0.0000  0.3286  0.2500  1
  Y  Y3  4  0.0000  0.5000  0.0000  1
  Si  Si4  4  0.0000  0.3335  0.7500  1
  S  S5  8  0.0000  0.1387  0.0396  1
  S  S6  8  0.0000  0.4111  0.1248  1
]