data_[Y24Sb40S96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.1517]
_cell_length_b [16.1517]
_cell_length_c [16.1517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y3Sb5S12]
_chemical_formula_sum '[Y24 Sb40 S96]'
_cell_volume [4213.5903]
_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
[
  Y  Y0  24  0.0000  0.2500  0.1250  1
  Sb  Sb1  24  0.0000  0.2500  0.3750  1
  Sb  Sb2  16  0.0000  0.0000  0.0000  1
  S  S3  96  0.0154  0.0687  0.6540  1
]