data_[Y4Al4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.9630]
_cell_length_b [11.5544]
_cell_length_c [3.5710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [YAlB4]
_chemical_formula_sum '[Y4 Al4 B16]'
_cell_volume [246.0338]
_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  4  0.1287  0.1499  0.0000  1
  Al  Al1  4  0.1377  0.4101  0.0000  1
  B  B2  4  0.0265  0.6924  0.5000  1
  B  B3  4  0.1135  0.5468  0.5000  1
  B  B4  4  0.1341  0.9691  0.5000  1
  B  B5  4  0.2107  0.8129  0.5000  1
]