data_[Ba2Y2B2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P2_1/m]
_cell_length_a [6.1685]
_cell_length_b [6.4334]
_cell_length_c [8.3757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaYBS4]
_chemical_formula_sum '[Ba2 Y2 B2 S8]'
_cell_volume [315.7060]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  2  0.2828  0.2500  0.0741  1.0
  Y  Y1  2  0.2286  0.2500  0.5506  1.0
  B  B2  2  0.2110  0.7500  0.3174  1.0
  S  S3  4  0.0107  0.5106  0.2757  1.0
  S  S4  2  0.3925  0.7500  0.5529  1.0
  S  S5  2  0.3966  0.7500  0.1644  1.0
]