data_[Y48B16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.8409]
_cell_length_b [11.0211]
_cell_length_c [23.2039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Y3BS2]
_chemical_formula_sum '[Y48 B16 S32]'
_cell_volume [2005.1628]
_cell_formula_units_Z [16]
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  32  0.0104  0.2387  0.0877  1
  Y  Y1  16  0.0237  0.2500  0.2500  1
  B  B2  16  0.0000  0.0000  0.0837  1
  S  S3  16  0.0000  0.0000  0.2528  1
  S  S4  16  0.0000  0.0000  0.4195  1
]