data_[Ba4Nd8Ni4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.7849]
_cell_length_b [6.7849]
_cell_length_c [11.7549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaNd2NiO5]
_chemical_formula_sum '[Ba4 Nd8 Ni4 O20]'
_cell_volume [541.1336]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.2500  1.0
  Nd  Nd1  8  0.1738  0.3262  0.0000  1.0
  Ni  Ni2  4  0.0000  0.5000  0.2500  1.0
  O  O3  16  0.1403  0.3597  0.3706  1.0
  O  O4  4  0.0000  0.0000  0.0000  1.0
]