data_[Na2Zr2Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0790]
_cell_length_b [3.0790]
_cell_length_c [14.6483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NaZrAl]
_chemical_formula_sum '[Na2 Zr2 Al2]'
_cell_volume [138.8674]
_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
[
  Na  Na0  1  0.0000  0.0000  0.2976  1
  Na  Na1  1  0.5000  0.5000  0.0756  1
  Zr  Zr2  1  0.5000  0.5000  0.4980  1
  Zr  Zr3  1  0.5000  0.5000  0.7720  1
  Al  Al4  1  0.0000  0.0000  0.6310  1
  Al  Al5  1  0.0000  0.0000  0.9104  1
]