data_[Ba2Li1Ni2O6]
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
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.6836]
_cell_length_b [5.6836]
_cell_length_c [5.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba2Li(NiO3)2]
_chemical_formula_sum '[Ba2 Li1 Ni2 O6]'
_cell_volume [145.6629]
_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  0.7668  1
  Ba  Ba1  1  0.6667  0.3333  0.2603  1
  Li  Li2  1  0.0000  0.0000  0.2658  1
  Ni  Ni3  1  0.3333  0.6667  0.4878  1
  Ni  Ni4  1  0.3333  0.6667  0.9852  1
  O  O5  3  0.0337  0.5169  0.7369  1
  O  O6  3  0.1802  0.3605  0.2354  1
]