data_[Mg6Sc6]
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 [Pmc2_1]
_cell_length_a [5.1866]
_cell_length_b [9.6029]
_cell_length_c [5.5502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgSc]
_chemical_formula_sum '[Mg6 Sc6]'
_cell_volume [276.4325]
_cell_formula_units_Z [6]
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  0.0000  0.0838  0.5097  1
  Mg  Mg1  2  0.0000  0.4154  0.4914  1
  Mg  Mg2  2  0.5000  0.0853  0.8331  1
  Sc  Sc3  2  0.0000  0.2503  0.0021  1
  Sc  Sc4  2  0.5000  0.2463  0.3370  1
  Sc  Sc5  2  0.5000  0.4233  0.8267  1
]