data_[Ba6Mg45Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.6784]
_cell_length_b [10.6784]
_cell_length_c [15.6380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Mg15Sc2]
_chemical_formula_sum '[Ba6 Mg45 Sc6]'
_cell_volume [1544.2798]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.3381  1
  Mg  Mg1  18  0.0000  0.2858  0.0000  1
  Mg  Mg2  18  0.0019  0.5009  0.8504  1
  Mg  Mg3  9  0.0000  0.5000  0.5000  1
  Sc  Sc4  6  0.0000  0.0000  0.0962  1
]