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 [Cm]
_cell_length_a [11.9823]
_cell_length_b [3.2075]
_cell_length_c [7.6657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgSc]
_chemical_formula_sum '[Mg6 Sc6]'
_cell_volume [284.9305]
_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  0.1696  0.5000  0.3330  1.0
  Mg  Mg1  2  0.3296  0.0000  0.6634  1.0
  Mg  Mg2  2  0.3891  0.0000  0.2776  1.0
  Sc  Sc3  2  0.0046  0.0000  0.0039  1.0
  Sc  Sc4  2  0.0491  0.0000  0.6142  1.0
  Sc  Sc5  2  0.2246  0.5000  0.9412  1.0
]