data_[Sr12Ni12O36]
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 [R-3m]
_cell_length_a [5.5029]
_cell_length_b [5.5029]
_cell_length_c [27.2679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrNiO3]
_chemical_formula_sum '[Sr12 Ni12 O36]'
_cell_volume [715.1105]
_cell_formula_units_Z [12]
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  6  0.0000  0.0000  0.2499  1.0
  Sr  Sr1  3  -0.0000  -0.0000  0.0000  1.0
  Sr  Sr2  3  0.0000  0.0000  0.5000  1.0
  Ni  Ni3  6  0.0000  0.0000  0.1257  1.0
  Ni  Ni4  6  0.0000  0.0000  0.3730  1.0
  O  O5  18  0.0031  0.5015  0.7522  1.0
  O  O6  9  0.0000  0.5000  0.0000  1.0
  O  O7  9  0.0000  0.5000  0.5000  1.0
]