data_[Ca6Nd18O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0337]
_cell_length_b [10.0337]
_cell_length_c [11.7599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaNd3O6]
_chemical_formula_sum '[Ca6 Nd18 O36]'
_cell_volume [1025.3199]
_cell_formula_units_Z [6]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5000  1.0
  Nd  Nd2  18  0.0399  0.2662  0.7092  1.0
  O  O3  18  0.0278  0.2234  0.9052  1.0
  O  O4  18  0.0282  0.1851  0.3683  1.0
]