data_[Mg4O4]
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 [P1]
_cell_length_a [5.6962]
_cell_length_b [17.6644]
_cell_length_c [17.6644]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg4 O4]'
_cell_volume [1539.2678]
_cell_formula_units_Z [4]
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  0.1521  0.4888  0.6001  1
  Mg  Mg1  1  0.1775  0.5080  0.4307  1
  Mg  Mg2  1  0.6199  0.5159  0.3578  1
  Mg  Mg3  1  0.6810  0.4972  0.5240  1
  O  O4  1  0.3444  0.4459  0.4914  1
  O  O5  1  0.3445  0.5493  0.5514  1
  O  O6  1  0.8355  0.4874  0.6121  1
  O  O7  1  0.8450  0.5075  0.4325  1
]