data_[Yb4Al4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Yb  1.1000  1.7500  1.0840
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.3842]
_cell_length_b [9.4466]
_cell_length_c [3.4722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [YbAlB4]
_chemical_formula_sum '[Yb4 Al4 B16]'
_cell_volume [242.2064]
_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
[
  Yb  Yb0  4  0.0000  0.3007  0.0000  1.0
  Al  Al1  4  0.1832  0.0000  0.0000  1.0
  B  B2  8  0.2222  0.1589  0.5000  1.0
  B  B3  4  0.0000  0.0919  0.5000  1.0
  B  B4  4  0.1215  0.5000  0.5000  1.0
]