data_[Mg4Sc8]
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 [C2/m]
_cell_length_a [11.9370]
_cell_length_b [3.2641]
_cell_length_c [7.6869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgSc2]
_chemical_formula_sum '[Mg4 Sc8]'
_cell_volume [290.2862]
_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  4  0.1396  0.5000  0.0252  1.0
  Sc  Sc1  4  0.0254  0.0000  0.3067  1.0
  Sc  Sc2  4  0.1962  0.5000  0.6340  1.0
]