data_[Mg4Sc12O4]
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 [Cm]
_cell_length_a [10.5949]
_cell_length_b [6.4422]
_cell_length_c [5.9436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgSc3O]
_chemical_formula_sum '[Mg4 Sc12 O4]'
_cell_volume [405.6196]
_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  2  0.1975  0.5000  0.5511  1.0
  Mg  Mg1  2  0.4609  0.0000  0.8711  1.0
  Sc  Sc2  4  0.2146  0.2515  0.0613  1.0
  Sc  Sc3  4  0.4599  0.2588  0.3477  1.0
  Sc  Sc4  2  0.2135  0.0000  0.5562  1.0
  Sc  Sc5  2  0.4557  0.5000  0.8653  1.0
  O  O6  2  0.0198  0.0000  0.5475  1.0
  O  O7  2  0.3486  0.5000  0.1671  1.0
]