data_[La2Ni2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4236]
_cell_length_b [5.4237]
_cell_length_c [5.4339]
_cell_angle_alpha [61.3016]
_cell_angle_beta [61.1520]
_cell_angle_gamma [61.6266]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaNiO3]
_chemical_formula_sum '[La2 Ni2 O6]'
_cell_volume [116.4759]
_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
[
  La  La0  2  0.2529  0.2475  0.2516  1
  Ni  Ni1  1  0.0000  0.0000  0.0000  1
  Ni  Ni2  1  0.5000  0.5000  0.5000  1
  O  O3  2  0.1873  0.3306  0.7361  1
  O  O4  2  0.2736  0.8030  0.6853  1
  O  O5  2  0.3158  0.7567  0.1962  1
]