data_[Mg3Sc9O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4147]
_cell_length_b [6.4147]
_cell_length_c [7.8531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg3Sc9O2]
_chemical_formula_sum '[Mg3 Sc9 O2]'
_cell_volume [279.8444]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.3353  1
  Mg  Mg1  1  0.0000  0.0000  0.0000  1
  Sc  Sc2  6  0.1695  0.8305  0.6718  1
  Sc  Sc3  3  0.0000  0.5000  0.0000  1
  O  O4  2  0.3333  0.6667  0.8403  1
]