data_[Ba2Y1Ni3O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9507]
_cell_length_b [3.9507]
_cell_length_c [11.5874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2YNi3O8]
_chemical_formula_sum '[Ba2 Y1 Ni3 O8]'
_cell_volume [180.8533]
_cell_formula_units_Z [1]
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  0.5000  0.5000  0.1720  1.0
  Y  Y1  1  0.5000  0.5000  0.5000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.3429  1.0
  Ni  Ni3  1  0.0000  0.0000  0.0000  1.0
  O  O4  4  0.0000  0.5000  0.3782  1.0
  O  O5  2  0.0000  0.0000  0.1716  1.0
  O  O6  2  0.0000  0.5000  0.0000  1.0
]