data_[Sr4Ni4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pmma]
_cell_length_a [5.4838]
_cell_length_b [3.8934]
_cell_length_c [11.1297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [SrNiO3]
_chemical_formula_sum '[Sr4 Ni4 O12]'
_cell_volume [237.6259]
_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
[
  Sr  Sr0  2  0.2500  0.0000  0.1274  1.0
  Sr  Sr1  2  0.2500  0.0000  0.6261  1.0
  Ni  Ni2  2  0.2500  0.5000  0.3772  1.0
  Ni  Ni3  2  0.2500  0.5000  0.8758  1.0
  O  O4  4  0.0004  0.5000  0.2443  1.0
  O  O5  2  0.0000  0.5000  0.0000  1.0
  O  O6  2  0.0000  0.5000  0.5000  1.0
  O  O7  2  0.2500  0.0000  0.3798  1.0
  O  O8  2  0.2500  0.0000  0.8825  1.0
]