data_[Na4Al4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.3554]
_cell_length_b [3.0929]
_cell_length_c [11.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaAlB]
_chemical_formula_sum '[Na4 Al4 B4]'
_cell_volume [193.1641]
_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
[
  Na  Na0  2  0.0351  0.5000  0.6857  1
  Na  Na1  2  0.1219  0.0000  0.4102  1
  Al  Al2  2  0.0124  0.0000  0.1057  1
  Al  Al3  2  0.2779  0.0000  0.9156  1
  B  B4  2  0.2235  0.5000  0.2292  1
  B  B5  2  0.3901  0.0000  0.2289  1
]