data_[Nd2Al22O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5222]
_cell_length_b [5.7912]
_cell_length_c [12.3442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdAl11O18]
_chemical_formula_sum '[Nd2 Al22 O36]'
_cell_volume [628.0577]
_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
[
  Nd  Nd0  2  0.0000  0.0000  0.5000  1
  Al  Al1  8  0.1235  0.7480  0.7911  1
  Al  Al2  4  0.1966  0.5000  0.3153  1
  Al  Al3  4  0.2149  0.5000  0.0018  1
  Al  Al4  4  0.2322  0.0000  0.3753  1
  Al  Al5  2  0.0000  0.0000  0.0000  1
  O  O6  8  0.1008  0.2259  0.9379  1
  O  O7  8  0.1811  0.2530  0.6591  1
  O  O8  4  0.0029  0.5000  0.2606  1
  O  O9  4  0.0281  0.0000  0.2981  1
  O  O10  4  0.2283  0.0000  0.1302  1
  O  O11  4  0.2363  0.5000  0.4764  1
  O  O12  4  0.2373  0.5000  0.1590  1
]