data_[Na3Mg48Al36]
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 [R3m]
_cell_length_a [14.9495]
_cell_length_b [14.9495]
_cell_length_c [9.1249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Na(Mg4Al3)4]
_chemical_formula_sum '[Na3 Mg48 Al36]'
_cell_volume [1766.0899]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6384  1
  Mg  Mg1  18  0.0095  0.3057  0.3060  1
  Mg  Mg2  9  0.0670  0.5335  0.2190  1
  Mg  Mg3  9  0.2138  0.1069  0.5013  1
  Mg  Mg4  9  0.2189  0.4378  0.7830  1
  Mg  Mg5  3  0.0000  0.0000  0.9976  1
  Al  Al6  18  0.1501  0.4818  0.4853  1
  Al  Al7  9  0.0618  0.1235  0.3042  1
  Al  Al8  9  0.0899  0.5449  0.7312  1
]