data_[Be12Al4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1372]
_cell_length_b [6.0777]
_cell_length_c [4.4128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Be3Al]
_chemical_formula_sum '[Be12 Al4]'
_cell_volume [164.5952]
_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
[
  Be  Be0  8  0.1797  0.0647  0.9096  1
  Be  Be1  4  0.1226  0.7500  0.1037  1
  Al  Al2  4  0.0272  0.2500  0.3936  1
]