data_[Mg6Sc6Zn45]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.9711]
_cell_length_b [8.9711]
_cell_length_c [13.1725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Sc2Zn15]
_chemical_formula_sum '[Mg6 Sc6 Zn45]'
_cell_volume [918.1059]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1067  1
  Sc  Sc1  6  0.0000  0.0000  0.3454  1
  Zn  Zn2  18  0.0000  0.3024  0.0000  1
  Zn  Zn3  18  0.0142  0.5071  0.1502  1
  Zn  Zn4  9  0.0000  0.5000  0.5000  1
]