data_[Ba2Y2B2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5208]
_cell_length_b [6.7453]
_cell_length_c [8.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaYBSe4]
_chemical_formula_sum '[Ba2 Y2 B2 Se8]'
_cell_volume [363.2229]
_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  0.2758  0.2500  0.0707  1.0
  Y  Y1  2  0.2335  0.2500  0.5539  1.0
  B  B2  2  0.2120  0.7500  0.3178  1.0
  Se  Se3  4  0.0081  0.5063  0.2756  1.0
  Se  Se4  2  0.3983  0.7500  0.1570  1.0
  Se  Se5  2  0.3985  0.7500  0.5602  1.0
]