data_[Na2Mg34Al22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6193]
_cell_length_b [14.9776]
_cell_length_c [9.1941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaMg17Al11]
_chemical_formula_sum '[Na2 Mg34 Al22]'
_cell_volume [1193.9801]
_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  2  0.3729  0.0000  0.1812  1
  Mg  Mg1  4  0.0638  0.3375  0.4059  1
  Mg  Mg2  4  0.1592  0.1582  0.6032  1
  Mg  Mg3  4  0.1670  0.1734  0.9949  1
  Mg  Mg4  4  0.3027  0.2989  0.3157  1
  Mg  Mg5  4  0.4619  0.1499  0.9995  1
  Mg  Mg6  4  0.4852  0.2000  0.6843  1
  Mg  Mg7  2  0.0041  0.0000  0.3492  1
  Mg  Mg8  2  0.1532  0.5000  0.6545  1
  Mg  Mg9  2  0.1936  0.5000  0.2798  1
  Mg  Mg10  2  0.4031  0.0000  0.7276  1
  Mg  Mg11  2  0.4948  0.5000  0.9960  1
  Al  Al12  4  0.0005  0.1804  0.1852  1
  Al  Al13  4  0.2237  0.4097  0.9970  1
  Al  Al14  4  0.2725  0.0936  0.3788  1
  Al  Al15  4  0.3157  0.3187  0.8138  1
  Al  Al16  4  0.4017  0.4065  0.6283  1
  Al  Al17  2  0.1710  0.0000  0.7981  1
]