data_[Mg6O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2926]
_cell_length_b [3.2926]
_cell_length_c [15.6759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg6 O6]'
_cell_volume [147.1814]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.1469  1.0
  Mg  Mg1  1  0.0000  0.0000  0.4824  1.0
  Mg  Mg2  1  0.0000  0.0000  0.8135  1.0
  Mg  Mg3  1  0.3333  0.6667  0.6484  1.0
  Mg  Mg4  1  0.3333  0.6667  0.9785  1.0
  Mg  Mg5  1  0.6667  0.3333  0.3139  1.0
  O  O6  1  0.0000  0.0000  0.0179  1.0
  O  O7  1  0.0000  0.0000  0.3536  1.0
  O  O8  1  0.0000  0.0000  0.6864  1.0
  O  O9  1  0.3333  0.6667  0.5211  1.0
  O  O10  1  0.3333  0.6667  0.8514  1.0
  O  O11  1  0.6667  0.3333  0.1860  1.0
]