data_[Ba1Sr1Ni4O12]
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 [P4/mmm]
_cell_length_a [5.5509]
_cell_length_b [5.5509]
_cell_length_c [7.7916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaSr(NiO3)4]
_chemical_formula_sum '[Ba1 Sr1 Ni4 O12]'
_cell_volume [240.0757]
_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  1  0.5000  0.5000  0.0000  1
  Sr  Sr1  1  0.0000  0.0000  0.5000  1
  Ni  Ni2  4  0.0000  0.5000  0.2513  1
  O  O3  8  0.2440  0.2440  0.2585  1
  O  O4  2  0.0000  0.5000  0.0000  1
  O  O5  2  0.0000  0.5000  0.5000  1
]