data_[Nd2Ti4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9882]
_cell_length_b [3.8226]
_cell_length_c [7.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdTi2O6]
_chemical_formula_sum '[Nd2 Ti4 O12]'
_cell_volume [243.1448]
_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  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti1  4  0.1711  0.0000  0.6061  1.0
  O  O2  4  0.0198  0.0000  0.6851  1.0
  O  O3  4  0.1613  0.5000  0.1270  1.0
  O  O4  4  0.2094  0.5000  0.5834  1.0
]