data_[Li2Cu2B2O6]
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-1]
_cell_length_a [5.2476]
_cell_length_b [5.2523]
_cell_length_c [5.5193]
_cell_angle_alpha [90.4263]
_cell_angle_beta [115.4093]
_cell_angle_gamma [119.7257]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCuBO3]
_chemical_formula_sum '[Li2 Cu2 B2 O6]'
_cell_volume [114.5300]
_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  0.4676  0.3937  0.7082  1.0
  Cu  Cu1  2  0.1566  0.7831  0.7425  1.0
  B  B2  2  0.1759  0.9189  0.2523  1.0
  O  O3  2  0.0399  0.3121  0.6751  1.0
  O  O4  2  0.2339  0.2054  0.2910  1.0
  O  O5  2  0.3574  0.8633  0.1560  1.0
]