data_[Zr3Nb1Al12]
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 [P4mm]
_cell_length_a [3.9859]
_cell_length_b [3.9859]
_cell_length_c [17.2072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Zr3NbAl12]
_chemical_formula_sum '[Zr3 Nb1 Al12]'
_cell_volume [273.3814]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.1231  1.0
  Zr  Zr1  1  0.0000  0.0000  0.8816  1.0
  Zr  Zr2  1  0.5000  0.5000  0.6164  1.0
  Nb  Nb3  1  0.5000  0.5000  0.3814  1.0
  Al  Al4  2  0.0000  0.5000  0.0018  1.0
  Al  Al5  2  0.0000  0.5000  0.2534  1.0
  Al  Al6  2  0.0000  0.5000  0.4963  1.0
  Al  Al7  2  0.0000  0.5000  0.7490  1.0
  Al  Al8  1  0.0000  0.0000  0.3740  1.0
  Al  Al9  1  0.0000  0.0000  0.6215  1.0
  Al  Al10  1  0.5000  0.5000  0.1253  1.0
  Al  Al11  1  0.5000  0.5000  0.8758  1.0
]