data_[Y12B4S24]
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 [Cmc2_1]
_cell_length_a [10.6326]
_cell_length_b [13.0816]
_cell_length_c [6.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3BS6]
_chemical_formula_sum '[Y12 B4 S24]'
_cell_volume [872.9075]
_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  0.1827  0.1018  0.5143  1.0
  Y  Y1  4  0.0000  0.3987  0.6094  1.0
  B  B2  4  0.0000  0.1957  0.9659  1.0
  S  S3  8  0.1481  0.2566  0.8309  1.0
  S  S4  8  0.1621  0.4705  0.3108  1.0
  S  S5  4  0.0000  0.0547  0.8510  1.0
  S  S6  4  0.0000  0.2077  0.2764  1.0
]