data_[Ca2Nb2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3503]
_cell_length_b [5.4380]
_cell_length_c [5.9966]
_cell_angle_alpha [67.3113]
_cell_angle_beta [64.8324]
_cell_angle_gamma [61.5252]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaNbO3]
_chemical_formula_sum '[Ca2 Nb2 O6]'
_cell_volume [135.0831]
_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
[
  Ca  Ca0  2  0.3610  0.3513  0.9226  1.0
  Nb  Nb1  2  0.1363  0.1372  0.5310  1.0
  O  O2  2  0.0419  0.7771  0.7569  1.0
  O  O3  2  0.1963  0.5737  0.2873  1.0
  O  O4  2  0.4584  0.0162  0.7262  1.0
]