data_[Li4Co4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Co  1.8800  1.3500  0.7683
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.9652]
_cell_length_b [6.8895]
_cell_length_c [4.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCoO3]
_chemical_formula_sum '[Li4 Co4 O12]'
_cell_volume [163.6006]
_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  4  0.0713  0.2500  0.9851  1
  Co  Co1  4  0.0000  0.0000  0.5000  1
  O  O2  8  0.1808  0.5663  0.1741  1
  O  O3  4  0.0440  0.7500  0.6323  1
]