data_[Mg10Sc2]
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 [Cm]
_cell_length_a [11.9410]
_cell_length_b [3.1968]
_cell_length_c [7.5770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg5Sc]
_chemical_formula_sum '[Mg10 Sc2]'
_cell_volume [279.3254]
_cell_formula_units_Z [2]
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  0.0009  0.0000  0.0021  1.0
  Mg  Mg1  2  0.0567  0.0000  0.6135  1.0
  Mg  Mg2  2  0.1656  0.5000  0.3335  1.0
  Mg  Mg3  2  0.2220  0.5000  0.9444  1.0
  Mg  Mg4  2  0.3338  0.0000  0.6649  1.0
  Sc  Sc5  2  0.3877  0.0000  0.2749  1.0
]