data_[Al4B4W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1420]
_cell_length_b [3.2572]
_cell_length_c [6.9558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlBW]
_chemical_formula_sum '[Al4 B4 W4]'
_cell_volume [139.1547]
_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
[
  Al  Al0  4  0.1470  0.2500  0.4463  1
  B  B1  4  0.2264  0.2500  0.1370  1
  W  W2  4  0.0486  0.2500  0.8226  1
]