data_[Cs3Nd3O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6976]
_cell_length_b [3.6976]
_cell_length_c [21.0894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsNdO2]
_chemical_formula_sum '[Cs3 Nd3 O6]'
_cell_volume [249.7126]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.5035  1.0
  Nd  Nd1  3  0.0000  0.0000  0.3334  1.0
  O  O2  3  0.0000  0.0000  0.7213  1.0
  O  O3  3  0.0000  0.0000  0.9418  1.0
]