data_[Zr16Nb4Al12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4737]
_cell_length_b [5.3316]
_cell_length_c [10.9207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4NbAl3]
_chemical_formula_sum '[Zr16 Nb4 Al12]'
_cell_volume [639.2222]
_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
[
  Zr  Zr0  4  0.0000  0.2502  0.5000  1.0
  Zr  Zr1  4  0.0775  0.5000  0.8575  1.0
  Zr  Zr2  4  0.0811  0.0000  0.3026  1.0
  Zr  Zr3  4  0.2194  0.0000  0.1445  1.0
  Nb  Nb4  4  0.2126  0.5000  0.2896  1.0
  Al  Al5  4  0.0000  0.2522  0.0000  1.0
  Al  Al6  4  0.1664  0.5000  0.4990  1.0
  Al  Al7  4  0.1668  0.0000  0.8271  1.0
]