data_[Cs1Nd1Nb2O7]
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
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9386]
_cell_length_b [3.9386]
_cell_length_c [11.4985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsNdNb2O7]
_chemical_formula_sum '[Cs1 Nd1 Nb2 O7]'
_cell_volume [178.3671]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Nd  Nd1  1  0.0000  0.0000  0.0000  1.0
  Nb  Nb2  2  0.5000  0.5000  0.1959  1.0
  O  O3  4  0.0000  0.5000  0.1574  1.0
  O  O4  2  0.5000  0.5000  0.3534  1.0
  O  O5  1  0.5000  0.5000  0.0000  1.0
]