data_[Nb4Al4Sb4]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.2149]
_cell_length_b [8.5756]
_cell_length_c [5.4334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NbAlSb]
_chemical_formula_sum '[Nb4 Al4 Sb4]'
_cell_volume [242.9893]
_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
[
  Nb  Nb0  4  0.1668  0.0241  0.2500  1
  Al  Al1  4  0.1423  0.7500  0.0000  1
  Sb  Sb2  4  0.3343  0.1314  0.7500  1
]