data_[Be12Al6B6]
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 [3.3056]
_cell_length_b [3.3056]
_cell_length_c [25.3644]
_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 '[Be12 Al6 B6]'
_cell_volume [240.0256]
_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
[
  Be  Be0  3  0.0000  0.0000  0.1174  1.0
  Be  Be1  3  0.0000  0.0000  0.4003  1.0
  Be  Be2  3  0.0000  0.0000  0.6942  1.0
  Be  Be3  3  0.0000  0.0000  0.8244  1.0
  Al  Al4  3  0.0000  0.0000  0.2155  1.0
  Al  Al5  3  0.0000  0.0000  0.9585  1.0
  B  B6  3  0.0000  0.0000  0.0416  1.0
  B  B7  3  0.0000  0.0000  0.4862  1.0
]