data_[Li4C4O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.5719]
_cell_length_b [5.1999]
_cell_length_c [9.5332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCO2]
_chemical_formula_sum '[Li4 C4 O8]'
_cell_volume [169.0637]
_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  0.3387  0.0130  0.2910  1.0
  C  C1  4  0.0998  0.1315  0.9929  1.0
  O  O2  4  0.0067  0.2338  0.8664  1.0
  O  O3  4  0.3395  0.2190  0.1087  1.0
]