data_[Li2Cu2O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2463]
_cell_length_b [5.0043]
_cell_length_c [5.0332]
_cell_angle_alpha [105.6818]
_cell_angle_beta [97.3022]
_cell_angle_gamma [94.6530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCuO2]
_chemical_formula_sum '[Li2 Cu2 O4]'
_cell_volume [77.5105]
_cell_formula_units_Z [2]
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  0.3008  0.7421  0.0368  1.0
  Cu  Cu1  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  1  0.5000  0.5000  0.5000  1.0
  O  O3  2  0.2084  0.3536  0.7395  1.0
  O  O4  2  0.4046  0.8554  0.7057  1.0
]