data_[Ba2Ti4Ni4O14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Imm2]
_cell_length_a [4.0265]
_cell_length_b [16.5642]
_cell_length_c [4.2462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaTi2Ni2O7]
_chemical_formula_sum '[Ba2 Ti4 Ni4 O14]'
_cell_volume [283.2068]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0284  1.0
  Ti  Ti1  4  0.0000  0.3829  0.0478  1.0
  Ni  Ni2  4  0.0000  0.2503  0.4907  1.0
  O  O3  4  0.0000  0.1205  0.4969  1.0
  O  O4  4  0.0000  0.2652  0.9819  1.0
  O  O5  4  0.0000  0.3799  0.4728  1.0
  O  O6  2  0.0000  0.5000  0.9912  1.0
]