data_[Nb12Al1Zn3]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [5.2020]
_cell_length_b [5.2043]
_cell_length_c [10.3497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Nb12AlZn3]
_chemical_formula_sum '[Nb12 Al1 Zn3]'
_cell_volume [280.1946]
_cell_formula_units_Z [1]
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  0.2512  0.0000  0.2502  1
  Nb  Nb1  2  0.0000  0.5000  0.1237  1
  Nb  Nb2  2  0.0000  0.5000  0.3740  1
  Nb  Nb3  2  0.5000  0.2480  0.5000  1
  Nb  Nb4  2  0.5000  0.2490  0.0000  1
  Al  Al5  1  0.0000  0.0000  0.5000  1
  Zn  Zn6  2  0.5000  0.5000  0.2506  1
  Zn  Zn7  1  0.0000  0.0000  0.0000  1
]