data_[Ba3Li21O18]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.7639]
_cell_length_b [5.7639]
_cell_length_c [17.2183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaLi7O6]
_chemical_formula_sum '[Ba3 Li21 O18]'
_cell_volume [495.4037]
_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  3  0.0000  0.0000  0.0050  1
  Li  Li1  9  0.0095  0.6357  0.1242  1
  Li  Li2  9  0.0505  0.3732  0.8810  1
  Li  Li3  3  0.0000  0.0000  0.6205  1
  O  O4  9  0.0182  0.6423  0.2401  1
  O  O5  9  0.0280  0.3513  0.7705  1
]