data_[Y8B8]
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
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.5153]
_cell_length_b [9.5153]
_cell_length_c [3.2585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YB]
_chemical_formula_sum '[Y8 B8]'
_cell_volume [295.0285]
_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  4  0.0000  0.2895  0.0000  1.0
  Y  Y1  4  0.3288  0.3288  0.5000  1.0
  B  B2  4  0.0957  0.5000  0.5000  1.0
  B  B3  4  0.1773  0.5000  0.0000  1.0
]