data_[Mg3Sc6O3]
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 [R3m]
_cell_length_a [3.2503]
_cell_length_b [3.2503]
_cell_length_c [23.1367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgSc2O]
_chemical_formula_sum '[Mg3 Sc6 O3]'
_cell_volume [211.6766]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5007  1.0
  Sc  Sc1  3  0.0000  0.0000  0.7190  1.0
  Sc  Sc2  3  0.0000  0.0000  0.9478  1.0
  O  O3  3  0.0000  0.0000  0.3325  1.0
]