data_[Li3Cu3B3O9]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.0871]
_cell_length_b [8.0871]
_cell_length_c [3.0406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LiCuBO3]
_chemical_formula_sum '[Li3 Cu3 B3 O9]'
_cell_volume [172.2180]
_cell_formula_units_Z [3]
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  3  0.0408  0.6485  0.5000  1.0
  Cu  Cu1  3  0.3193  0.0391  0.0000  1.0
  B  B2  1  0.0000  0.0000  0.5000  1.0
  B  B3  1  0.3333  0.6667  0.0000  1.0
  B  B4  1  0.6667  0.3333  0.5000  1.0
  O  O5  3  0.0773  0.1973  0.5000  1.0
  O  O6  3  0.1355  0.5759  0.0000  1.0
  O  O7  3  0.4693  0.2250  0.5000  1.0
]