data_[Nb2Al2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.9919]
_cell_length_b [3.1854]
_cell_length_c [9.0027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NbAlB]
_chemical_formula_sum '[Nb2 Al2 B2]'
_cell_volume [85.7577]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  2  0.2651  0.0000  0.1519  1
  Al  Al1  2  0.2262  0.5000  0.6356  1
  B  B2  2  0.2451  0.5000  0.9526  1
]