data_[Mg8Sc8]
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
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6437]
_cell_length_b [6.4127]
_cell_length_c [10.5009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MgSc]
_chemical_formula_sum '[Mg8 Sc8]'
_cell_volume [380.0446]
_cell_formula_units_Z [8]
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  0.0016  0.3620  0.7483  1.0
  Mg  Mg1  4  0.1758  0.6237  0.9968  1.0
  Sc  Sc2  4  0.0052  0.3935  0.2414  1.0
  Sc  Sc3  4  0.1749  0.1270  0.0011  1.0
]