data_[Be6Al3B3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3047]
_cell_length_b [3.3047]
_cell_length_c [12.4365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Be2AlB]
_chemical_formula_sum '[Be6 Al3 B3]'
_cell_volume [117.6195]
_cell_formula_units_Z [3]
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
[
  Be  Be0  3  0.0000  0.0000  0.5569  1
  Be  Be1  3  0.0000  0.0000  0.8145  1
  Al  Al2  3  0.0000  0.0000  0.0150  1
  B  B3  3  0.0000  0.0000  0.1959  1
]