data_[Li4Ni12O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [8.2959]
_cell_length_b [8.3577]
_cell_length_c [5.8727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiNi3O4]
_chemical_formula_sum '[Li4 Ni12 O16]'
_cell_volume [290.1539]
_cell_formula_units_Z [4]
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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1.0
  Li  Li1  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni2  4  0.2500  0.2500  0.0000  1.0
  Ni  Ni3  4  0.2500  0.2500  0.5000  1.0
  Ni  Ni4  2  0.0000  0.5000  0.0000  1.0
  Ni  Ni5  2  0.0000  0.5000  0.5000  1.0
  O  O6  4  0.0000  0.2471  0.0000  1.0
  O  O7  4  0.0000  0.2689  0.5000  1.0
  O  O8  4  0.2212  0.5000  0.4738  1.0
  O  O9  4  0.2372  0.5000  0.0124  1.0
]