data_[Ba1Li8Mg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7907]
_cell_length_b [5.7907]
_cell_length_c [9.7022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaLi8Mg3]
_chemical_formula_sum '[Ba1 Li8 Mg3]'
_cell_volume [281.7521]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4364  1.0
  Li  Li1  3  0.1665  0.8335  0.7684  1.0
  Li  Li2  3  0.5045  0.0091  0.2223  1.0
  Li  Li3  1  0.3333  0.6667  0.0026  1.0
  Li  Li4  1  0.3333  0.6667  0.5048  1.0
  Mg  Mg5  1  0.0000  0.0000  0.0408  1.0
  Mg  Mg6  1  0.6667  0.3333  0.6061  1.0
  Mg  Mg7  1  0.6667  0.3333  0.9372  1.0
]