data_[Ni6O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9537]
_cell_length_b [2.9537]
_cell_length_c [15.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [NiO]
_chemical_formula_sum '[Ni6 O6]'
_cell_volume [113.5989]
_cell_formula_units_Z [6]
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
[
  Ni  Ni0  2  0.0000  0.0000  0.4159  1.0
  Ni  Ni1  2  0.3333  0.6667  0.2523  1.0
  Ni  Ni2  2  0.3333  0.6667  0.9159  1.0
  O  O3  2  0.0000  0.0000  0.1681  1.0
  O  O4  2  0.6667  0.3333  0.3341  1.0
  O  O5  1  0.3333  0.6667  0.5000  1.0
  O  O6  1  0.6667  0.3333  0.0000  1.0
]