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 [Pcc2]
_cell_length_a [3.0914]
_cell_length_b [18.9105]
_cell_length_c [7.1643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [27]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg6 O6]'
_cell_volume [418.8192]
_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  4  0.2479  0.3991  0.9691  1
  Mg  Mg1  2  0.5000  0.5000  0.2420  1
  O  O2  4  0.2150  0.3966  0.2654  1
  O  O3  2  0.5000  0.5000  0.4936  1
]