data_Wien2k_Data
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Li'  'Li'  -0.0003   0.0001 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Tetragonal 
_symmetry_space_group_name_H-M    P4(1)2(1)2 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-y+1/2, x+1/2, z+1/4' 
 'y+1/2, -x+1/2, z+3/4' 
 '-x+1/2, y+1/2, -z+1/4' 
 'x+1/2, -y+1/2, -z+3/4' 
 'y, x, -z' 
 '-y, -x, -z+1/2' 
  
_cell_length_a                    6.891(4) 
_cell_length_b                    6.891(4) 
_cell_length_c                    14.615(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      694.0(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        Block 
_exptl_crystal_colour             Colorless
_exptl_crystal_size_max           0.272 
_exptl_crystal_size_mid           0.147 
_exptl_crystal_size_min           0.133 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     2.267 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              464 
_exptl_absorpt_coefficient_mu     0.211 
_exptl_absorpt_correction_type    Numerical 
_exptl_absorpt_correction_T_min   0.8681   
_exptl_absorpt_correction_T_max   1.0000 
_exptl_absorpt_process_details    Face-indexed 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2985 
_diffrn_reflns_av_R_equivalents   0.0345 
_diffrn_reflns_av_sigmaI/netI     0.0328 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          3.27 
_diffrn_reflns_theta_max          27.57 
_reflns_number_total              781 
_reflns_number_gt                 711 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0329P)²+0.1154P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.4(14) 
_refine_ls_number_reflns          781 
_refine_ls_number_parameters      83 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0345 
_refine_ls_R_factor_gt            0.0296 
_refine_ls_wR_factor_ref          0.0688 
_refine_ls_wR_factor_gt           0.0666 
_refine_ls_goodness_of_fit_ref    1.099 
_refine_ls_restrained_S_all       1.099 
_refine_ls_shift/su_max           0.008 
_refine_ls_shift/su_mean          0.002 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Li1 Li 0.6974(5) 0.6974(5) 0.0000 0.0238(10) Uani 1 2 d S . . 
Li2 Li 0.3504(5) 0.6361(5) 0.1565(2) 0.0219(7) Uani 1 1 d . . . 
B1 B 0.4384(3) 0.4384(3) 0.0000 0.0119(6) Uani 1 2 d S . . 
B2 B -0.0064(3) 0.7458(3) 0.10689(13) 0.0129(4) Uani 1 1 d . . . 
B3 B 0.2399(3) 0.7479(3) -0.02265(13) 0.0128(4) Uani 1 1 d . . . 
O1 O 0.40469(17) 0.64454(17) 0.01965(8) 0.0133(3) Uani 1 1 d . . . 
O2 O 0.37324(17) 0.32358(18) 0.08229(8) 0.0140(3) Uani 1 1 d . . . 
O3 O 0.05015(18) 0.69185(19) 0.02067(8) 0.0154(3) Uani 1 1 d . . . 
O4 O 0.26540(17) 0.96004(17) -0.01233(8) 0.0154(3) Uani 1 1 d . . . 
O5 O -0.19709(17) 0.72091(17) 0.12947(8) 0.0145(3) Uani 1 1 d . . . 
H1 H 0.3939 0.9764 -0.0137 0.017 Uiso 1 1 d R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Li1 0.0243(15) 0.0243(15) 0.023(3) 0.0037(14) -0.0037(14) -0.006(2) 
Li2 0.0206(19) 0.0233(19) 0.0218(18) 0.0020(13) -0.0010(13) 0.0034(13) 
B1 0.0137(9) 0.0137(9) 0.0082(14) -0.0001(7) 0.0001(7) -0.0001(10) 
B2 0.0170(12) 0.0099(10) 0.0117(10) 0.0024(8) -0.0014(8) 0.0022(7) 
B3 0.0135(10) 0.0130(9) 0.0121(9) -0.0005(8) 0.0014(8) 0.0012(7) 
O1 0.0134(6) 0.0138(7) 0.0126(6) -0.0018(5) -0.0008(5) 0.0009(4) 
O2 0.0119(7) 0.0182(7) 0.0119(7) 0.0031(5) -0.0008(5) -0.0001(5) 
O3 0.0145(6) 0.0179(7) 0.0136(7) -0.0030(5) 0.0014(5) -0.0016(5) 
O4 0.0153(7) 0.0138(7) 0.0169(7) -0.0001(5) 0.0009(5) -0.0003(5) 
O5 0.0131(7) 0.0189(7) 0.0116(6) 0.0003(5) 0.0003(5) -0.0021(5) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  