data_[Ba2Sr2Ni2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9855]
_cell_length_b [3.9855]
_cell_length_c [12.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BaSrNiO4]
_chemical_formula_sum '[Ba2 Sr2 Ni2 O8]'
_cell_volume [203.8137]
_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  0.6438  1.0
  Sr  Sr1  2  0.0000  0.0000  0.3639  1.0
  Ni  Ni2  2  0.0000  0.0000  0.0004  1.0
  O  O3  4  0.0000  0.5000  0.4936  1.0
  O  O4  2  0.0000  0.0000  0.1561  1.0
  O  O5  2  0.0000  0.0000  0.8485  1.0
]