data_[Y6Be6Al6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [12.5494]
_cell_length_b [3.8812]
_cell_length_c [6.8650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [YBeAl]
_chemical_formula_sum '[Y6 Be6 Al6]'
_cell_volume [334.3698]
_cell_formula_units_Z [6]
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  0.0441  0.0000  0.7457  1.0
  Y  Y1  2  0.2500  0.0000  0.1293  1.0
  Be  Be2  4  0.0849  0.5000  0.0478  1.0
  Be  Be3  2  0.2500  0.0000  0.5470  1.0
  Al  Al4  4  0.1410  0.5000  0.4154  1.0
  Al  Al5  2  0.2500  0.5000  0.7805  1.0
]