data_[Nd4Ti2Ni2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4746]
_cell_length_b [5.6815]
_cell_length_c [9.5268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2TiNiO6]
_chemical_formula_sum '[Nd4 Ti2 Ni2 O12]'
_cell_volume [243.1846]
_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
[
  Nd  Nd0  4  0.2650  0.5575  0.7511  1.0
  Ti  Ti1  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni2  2  0.5000  0.0000  0.0000  1.0
  O  O3  4  0.1498  0.5281  0.2430  1.0
  O  O4  4  0.2455  0.2121  0.0509  1.0
  O  O5  4  0.3366  0.6959  0.0471  1.0
]