data_[Mg12O12]
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 [P6/mcc]
_cell_length_a [9.6787]
_cell_length_b [9.6787]
_cell_length_c [4.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg12 O12]'
_cell_volume [339.9918]
_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
[
  Mg  Mg0  12  0.1227  0.4545  0.5000  1
  O  O1  12  0.1228  0.4518  0.0000  1
]