data_[Na3Li3Mg6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.9853]
_cell_length_b [6.9853]
_cell_length_c [18.7104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaLiMg2Br6]
_chemical_formula_sum '[Na3 Li3 Mg6 Br18]'
_cell_volume [790.6584]
_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
[
  Na  Na0  3  0.0000  0.0000  0.8106  1.0
  Li  Li1  3  0.0000  0.0000  0.3206  1.0
  Mg  Mg2  3  0.0000  0.0000  0.0075  1.0
  Mg  Mg3  3  0.0000  0.0000  0.5122  1.0
  Br  Br4  9  0.0252  0.3400  0.5868  1.0
  Br  Br5  9  0.0507  0.7036  0.0834  1.0
]