#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:08:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180413 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7208247
loop_
_publ_author_name
'Zhao, Sangen'
'Zhang, Guochun'
'Yao, Jiyong'
'Wu, Yicheng'
_publ_section_title
;
 K6Li3Sc2B15O30: A new nonlinear optical crystal with a short absorption
 edge
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5209
_journal_paper_doi               10.1039/c2ce25304f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'B15 K6 Li3 O30 Sc2'
_chemical_formula_weight         987.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.7186(18)
_cell_length_b                   12.7186(18)
_cell_length_c                   14.914(3)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.9863
_cell_measurement_theta_min      2.2955
_cell_volume                     2089.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC10'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8172
_diffrn_reflns_theta_full        31.28
_diffrn_reflns_theta_max         31.28
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1404
_reflns_number_total             1520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25304f.txt
_cod_data_source_block           r3
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               7208247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
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
K1 K 0.54250(10) 1.0000 1.0000 0.0154(2) Uani 1 2 d S
K2 K 0.6667 0.82418(12) 0.8333 0.0443(5) Uani 1 2 d S
Sc Sc 1.0000 1.0000 0.79764(7) 0.0095(2) Uani 1 3 d S
B1 B 0.7581(4) 0.5416(4) 0.9799(3) 0.0141(8) Uani 1 1 d .
B2 B 0.6667 0.5478(5) 0.8333 0.0113(11) Uani 1 2 d S
B3 B 0.8491(4) 0.7329(4) 0.8934(3) 0.0155(9) Uani 1 1 d .
Li1 Li 1.0000 1.0000 0.5000 0.032(5) Uani 1 6 d S
Li2 Li 1.0000 1.0000 1.0000 0.024(10) Uani 0.40(2) 6 d SP
Li3 Li 0.946(3) 0.875(2) 1.0243(15) 0.017(5) Uani 0.266(4) 1 d P
O1 O 0.9231(3) 0.8519(2) 0.89163(16) 0.0273(7) Uani 1 1 d .
O2 O 0.7630(2) 0.4873(2) 1.05473(15) 0.0141(6) Uani 1 1 d .
O3 O 0.7728(2) 0.6700(2) 0.82326(16) 0.0161(6) Uani 1 1 d .
O4 O 0.8424(3) 0.6662(2) 0.97057(16) 0.0217(6) Uani 1 1 d .
O5 O 0.6757(2) 0.4846(2) 0.91207(16) 0.0149(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 K1 O3 120.64(13) 18_566 7_455
O3 K1 O2 113.64(7) 18_566 3_675
O3 K1 O2 83.02(8) 7_455 3_675
O3 K1 O2 83.02(7) 18_566 4_557
O3 K1 O2 113.64(7) 7_455 4_557
O2 K1 O2 147.21(11) 3_675 4_557
O3 K1 O5 96.63(8) 18_566 5_667
O3 K1 O5 50.02(8) 7_455 5_667
O2 K1 O5 132.84(7) 3_675 5_667
O2 K1 O5 67.70(7) 4_557 5_667
O3 K1 O5 50.02(8) 18_566 2_665
O3 K1 O5 96.62(8) 7_455 2_665
O2 K1 O5 67.70(7) 3_675 2_665
O2 K1 O5 132.84(7) 4_557 2_665
O5 K1 O5 115.67(11) 5_667 2_665
O3 K1 B1 108.52(9) 18_566 4_557
O3 K1 B1 99.93(10) 7_455 4_557
O2 K1 B1 128.55(10) 3_675 4_557
O2 K1 B1 25.52(9) 4_557 4_557
O5 K1 B1 66.39(9) 5_667 4_557
O5 K1 B1 158.03(9) 2_665 4_557
O3 K1 B1 99.93(10) 18_566 3_675
O3 K1 B1 108.52(9) 7_455 3_675
O2 K1 B1 25.52(9) 3_675 3_675
O2 K1 B1 128.55(10) 4_557 3_675
O5 K1 B1 158.03(9) 5_667 3_675
O5 K1 B1 66.39(9) 2_665 3_675
B1 K1 B1 120.68(16) 4_557 3_675
O3 K1 O4 107.01(7) 18_566 3_675
O3 K1 O4 121.36(8) 7_455 3_675
O2 K1 O4 45.70(7) 3_675 3_675
O2 K1 O4 103.59(8) 4_557 3_675
O5 K1 O4 153.81(7) 5_667 3_675
O5 K1 O4 88.67(7) 2_665 3_675
B1 K1 O4 94.89(10) 4_557 3_675
B1 K1 O4 26.13(9) 3_675 3_675
O3 K1 O4 121.36(8) 18_566 4_557
O3 K1 O4 107.01(7) 7_455 4_557
O2 K1 O4 103.59(8) 3_675 4_557
O2 K1 O4 45.70(7) 4_557 4_557
O5 K1 O4 88.67(7) 5_667 4_557
O5 K1 O4 153.81(7) 2_665 4_557
B1 K1 O4 26.13(9) 4_557 4_557
B1 K1 O4 94.89(10) 3_675 4_557
O4 K1 O4 69.62(10) 3_675 4_557
O3 K1 B2 24.68(10) 18_566 2_665
O3 K1 B2 110.68(7) 7_455 2_665
O2 K1 B2 90.84(11) 3_675 2_665
O2 K1 B2 107.58(8) 4_557 2_665
O5 K1 B2 107.84(11) 5_667 2_665
O5 K1 B2 25.35(9) 2_665 2_665
B1 K1 B2 133.01(10) 4_557 2_665
B1 K1 B2 82.71(13) 3_675 2_665
O4 K1 B2 98.31(10) 3_675 2_665
O4 K1 B2 140.96(5) 4_557 2_665
O3 K1 B2 110.68(7) 18_566 7_455
O3 K1 B2 24.68(10) 7_455 7_455
O2 K1 B2 107.58(8) 3_675 7_455
O2 K1 B2 90.84(11) 4_557 7_455
O5 K1 B2 25.35(9) 5_667 7_455
O5 K1 B2 107.84(11) 2_665 7_455
B1 K1 B2 82.71(12) 4_557 7_455
B1 K1 B2 133.00(10) 3_675 7_455
O4 K1 B2 140.96(5) 3_675 7_455
O4 K1 B2 98.31(10) 4_557 7_455
B2 K1 B2 111.75(14) 2_665 7_455
O2 K2 O2 164.02(14) 4_557 14_654
O2 K2 O3 117.81(9) 4_557 .
O2 K2 O3 77.72(8) 14_654 .
O2 K2 O3 77.72(8) 4_557 17_656
O2 K2 O3 117.81(9) 14_654 17_656
O3 K2 O3 48.20(11) . 17_656
O2 K2 O4 49.49(8) 4_557 4_557
O2 K2 O4 128.85(8) 14_654 4_557
O3 K2 O4 97.21(9) . 4_557
O3 K2 O4 91.17(9) 17_656 4_557
O2 K2 O4 128.85(8) 4_557 14_654
O2 K2 O4 49.49(8) 14_654 14_654
O3 K2 O4 91.17(9) . 14_654
O3 K2 O4 97.21(9) 17_656 14_654
O4 K2 O4 170.83(17) 4_557 14_654
O2 K2 B1 25.03(9) 4_557 4_557
O2 K2 B1 155.52(10) 14_654 4_557
O3 K2 B1 102.29(10) . 4_557
O3 K2 B1 76.15(10) 17_656 4_557
O4 K2 B1 26.74(9) 4_557 4_557
O4 K2 B1 153.56(9) 14_654 4_557
O2 K2 B1 155.52(9) 4_557 14_654
O2 K2 B1 25.03(9) 14_654 14_654
O3 K2 B1 76.15(10) . 14_654
O3 K2 B1 102.29(10) 17_656 14_654
O4 K2 B1 153.56(9) 4_557 14_654
O4 K2 B1 26.74(9) 14_654 14_654
B1 K2 B1 178.34(18) 4_557 14_654
O2 K2 Li3 96.4(4) 4_557 4_557
O2 K2 Li3 82.5(4) 14_654 4_557
O3 K2 Li3 78.7(5) . 4_557
O3 K2 Li3 109.0(5) 17_656 4_557
O4 K2 Li3 47.2(4) 4_557 4_557
O4 K2 Li3 131.9(4) 14_654 4_557
B1 K2 Li3 73.6(4) 4_557 4_557
B1 K2 Li3 106.5(4) 14_654 4_557
O2 K2 Li3 82.5(4) 4_557 14_654
O2 K2 Li3 96.4(4) 14_654 14_654
O3 K2 Li3 109.0(5) . 14_654
O3 K2 Li3 78.7(5) 17_656 14_654
O4 K2 Li3 131.9(4) 4_557 14_654
O4 K2 Li3 47.2(4) 14_654 14_654
B1 K2 Li3 106.5(4) 4_557 14_654
B1 K2 Li3 73.6(4) 14_654 14_654
Li3 K2 Li3 171.9(11) 4_557 14_654
O2 K2 B3 113.41(10) 4_557 .
O2 K2 B3 78.72(10) 14_654 .
O3 K2 B3 25.52(9) . .
O3 K2 B3 65.00(10) 17_656 .
O4 K2 B3 77.30(10) 4_557 .
O4 K2 B3 109.63(10) 14_654 .
B1 K2 B3 90.98(11) 4_557 .
B1 K2 B3 87.82(11) 14_654 .
Li3 K2 B3 53.3(5) 4_557 .
Li3 K2 B3 134.5(5) 14_654 .
O2 K2 B3 78.73(10) 4_557 17_656
O2 K2 B3 113.41(10) 14_654 17_656
O3 K2 B3 65.00(10) . 17_656
O3 K2 B3 25.52(9) 17_656 17_656
O4 K2 B3 109.63(10) 4_557 17_656
O4 K2 B3 77.30(10) 14_654 17_656
B1 K2 B3 87.82(11) 4_557 17_656
B1 K2 B3 90.98(11) 14_654 17_656
Li3 K2 B3 134.5(5) 4_557 17_656
Li3 K2 B3 53.3(5) 14_654 17_656
B3 K2 B3 86.93(16) . 17_656
O2 Sc O2 92.37(10) 14_654 13_554
O2 Sc O2 92.37(10) 14_654 15_664
O2 Sc O2 92.37(9) 13_554 15_664
O2 Sc O1 170.97(12) 14_654 2_765
O2 Sc O1 88.83(12) 13_554 2_765
O2 Sc O1 96.52(12) 15_664 2_765
O2 Sc O1 96.52(12) 14_654 .
O2 Sc O1 170.97(12) 13_554 .
O2 Sc O1 88.83(12) 15_664 .
O1 Sc O1 82.14(11) 2_765 .
O2 Sc O1 88.84(12) 14_654 3_675
O2 Sc O1 96.52(12) 13_554 3_675
O2 Sc O1 170.97(12) 15_664 3_675
O1 Sc O1 82.14(11) 2_765 3_675
O1 Sc O1 82.14(11) . 3_675
O2 Sc Li3 131.3(6) 14_654 6_677
O2 Sc Li3 96.1(5) 13_554 6_677
O2 Sc Li3 134.8(6) 15_664 6_677
O1 Sc Li3 39.7(6) 2_765 6_677
O1 Sc Li3 76.8(5) . 6_677
O1 Sc Li3 42.6(6) 3_675 6_677
O2 Sc Li3 134.8(6) 14_654 5_767
O2 Sc Li3 131.3(6) 13_554 5_767
O2 Sc Li3 96.1(5) 15_664 5_767
O1 Sc Li3 42.6(6) 2_765 5_767
O1 Sc Li3 39.7(6) . 5_767
O1 Sc Li3 76.8(5) 3_675 5_767
Li3 Sc Li3 47.1(8) 6_677 5_767
O2 Sc Li3 96.1(5) 14_654 4_557
O2 Sc Li3 134.8(6) 13_554 4_557
O2 Sc Li3 131.3(6) 15_664 4_557
O1 Sc Li3 76.8(5) 2_765 4_557
O1 Sc Li3 42.6(6) . 4_557
O1 Sc Li3 39.7(6) 3_675 4_557
Li3 Sc Li3 47.1(8) 6_677 4_557
Li3 Sc Li3 47.1(8) 5_767 4_557
O2 Sc Li2 123.57(7) 14_654 .
O2 Sc Li2 123.57(7) 13_554 .
O2 Sc Li2 123.57(7) 15_664 .
O1 Sc Li2 49.34(7) 2_765 .
O1 Sc Li2 49.34(7) . .
O1 Sc Li2 49.34(7) 3_675 .
Li3 Sc Li2 27.5(5) 6_677 .
Li3 Sc Li2 27.5(5) 5_767 .
Li3 Sc Li2 27.5(5) 4_557 .
O2 Sc K2 42.90(7) 14_654 .
O2 Sc K2 127.62(8) 13_554 .
O2 Sc K2 111.10(8) 15_664 .
O1 Sc K2 131.01(8) 2_765 .
O1 Sc K2 59.80(11) . .
O1 Sc K2 64.31(11) 3_675 .
Li3 Sc K2 98.2(5) 6_677 .
Li3 Sc K2 93.3(6) 5_767 .
Li3 Sc K2 54.5(5) 4_557 .
Li2 Sc K2 81.755(17) . .
O2 Sc K2 111.10(8) 14_654 3_675
O2 Sc K2 42.90(7) 13_554 3_675
O2 Sc K2 127.62(8) 15_664 3_675
O1 Sc K2 64.31(11) 2_765 3_675
O1 Sc K2 131.01(8) . 3_675
O1 Sc K2 59.80(11) 3_675 3_675
Li3 Sc K2 54.5(5) 6_677 3_675
Li3 Sc K2 98.2(5) 5_767 3_675
Li3 Sc K2 93.3(6) 4_557 3_675
Li2 Sc K2 81.755(17) . 3_675
K2 Sc K2 117.979(8) . 3_675
O2 B1 O5 124.4(4) . .
O2 B1 O4 117.4(4) . .
O5 B1 O4 118.2(3) . .
O2 B1 K1 67.3(2) . 2_765
O5 B1 K1 124.7(3) . 2_765
O4 B1 K1 79.0(2) . 2_765
O2 B1 K2 56.15(19) . 9_565
O5 B1 K2 150.4(3) . 9_565
O4 B1 K2 69.7(2) . 9_565
K1 B1 K2 84.09(11) 2_765 9_565
O2 B1 K1 95.7(2) . 3_565
O5 B1 K1 57.5(2) . 3_565
O4 B1 K1 117.5(3) . 3_565
K1 B1 K1 161.20(14) 2_765 3_565
K2 B1 K1 93.16(11) 9_565 3_565
O5 B2 O5 107.7(4) . 17_656
O5 B2 O3 108.96(15) . 17_656
O5 B2 O3 112.38(15) 17_656 17_656
O5 B2 O3 112.38(15) . .
O5 B2 O3 108.95(15) 17_656 .
O3 B2 O3 106.5(4) 17_656 .
O5 B2 Li1 53.8(2) . 7_445
O5 B2 Li1 53.8(2) 17_656 7_445
O3 B2 Li1 126.7(2) 17_656 7_445
O3 B2 Li1 126.7(2) . 7_445
O5 B2 K1 59.25(12) . 3_565
O5 B2 K1 125.07(19) 17_656 3_565
O3 B2 K1 49.72(10) 17_656 3_565
O3 B2 K1 125.6(2) . 3_565
Li1 B2 K1 93.08(10) 7_445 3_565
O5 B2 K1 125.07(19) . 13_544
O5 B2 K1 59.25(12) 17_656 13_544
O3 B2 K1 125.6(2) 17_656 13_544
O3 B2 K1 49.72(10) . 13_544
Li1 B2 K1 93.08(10) 7_445 13_544
K1 B2 K1 173.8(2) 3_565 13_544
O5 B2 K2 126.2(2) . .
O5 B2 K2 126.2(2) 17_656 .
O3 B2 K2 53.3(2) 17_656 .
O3 B2 K2 53.3(2) . .
Li1 B2 K2 180.0 7_445 .
K1 B2 K2 86.92(10) 3_565 .
K1 B2 K2 86.92(10) 13_544 .
O1 B3 O3 122.7(4) . .
O1 B3 O4 120.0(4) . .
O3 B3 O4 117.3(4) . .
O1 B3 Li3 51.9(6) . .
O3 B3 Li3 162.3(7) . .
O4 B3 Li3 70.1(6) . .
O1 B3 Li3 35.5(5) . 5_767
O3 B3 Li3 155.6(6) . 5_767
O4 B3 Li3 85.9(5) . 5_767
Li3 B3 Li3 29.5(11) . 5_767
O1 B3 K2 79.0(3) . .
O3 B3 K2 64.5(2) . .
O4 B3 K2 127.7(3) . .
Li3 B3 K2 98.0(6) . .
Li3 B3 K2 108.5(5) 5_767 .
O1 B3 K1 98.9(2) . 13_544
O3 B3 K1 42.34(16) . 13_544
O4 B3 K1 128.5(3) . 13_544
Li3 B3 K1 147.0(7) . 13_544
Li3 B3 K1 117.9(5) 5_767 13_544
K2 B3 K1 89.57(10) . 13_544
O5 Li1 O5 124.99(14) 10_556 13_554
O5 Li1 O5 94.33(9) 10_556 12_566
O5 Li1 O5 134.87(14) 13_554 12_566
O5 Li1 O5 134.87(14) 10_556 14_654
O5 Li1 O5 94.33(9) 13_554 14_654
O5 Li1 O5 64.54(13) 12_566 14_654
O5 Li1 O5 64.54(13) 10_556 15_664
O5 Li1 O5 94.32(9) 13_554 15_664
O5 Li1 O5 124.99(14) 12_566 15_664
O5 Li1 O5 94.32(9) 14_654 15_664
O5 Li1 O5 94.32(9) 10_556 11_666
O5 Li1 O5 64.54(13) 13_554 11_666
O5 Li1 O5 94.32(9) 12_566 11_666
O5 Li1 O5 124.99(14) 14_654 11_666
O5 Li1 O5 134.87(14) 15_664 11_666
O5 Li1 B2 112.56(7) 10_556 13_554
O5 Li1 B2 32.27(6) 13_554 13_554
O5 Li1 B2 117.50(7) 12_566 13_554
O5 Li1 B2 112.57(7) 14_654 13_554
O5 Li1 B2 117.50(7) 15_664 13_554
O5 Li1 B2 32.27(6) 11_666 13_554
O5 Li1 B2 117.50(7) 10_556 14_654
O5 Li1 B2 117.51(7) 13_554 14_654
O5 Li1 B2 32.27(6) 12_566 14_654
O5 Li1 B2 32.27(6) 14_654 14_654
O5 Li1 B2 112.56(7) 15_664 14_654
O5 Li1 B2 112.56(7) 11_666 14_654
B2 Li1 B2 120.002(1) 13_554 14_654
O5 Li1 B2 32.27(6) 10_556 15_664
O5 Li1 B2 112.56(7) 13_554 15_664
O5 Li1 B2 112.56(7) 12_566 15_664
O5 Li1 B2 117.50(7) 14_654 15_664
O5 Li1 B2 32.27(6) 15_664 15_664
O5 Li1 B2 117.50(7) 11_666 15_664
B2 Li1 B2 120.000(3) 13_554 15_664
B2 Li1 B2 119.998(1) 14_654 15_664
Li3 Li2 Li3 74(2) 5_767 2_765
Li3 Li2 Li3 113.8(7) 5_767 4_557
Li3 Li2 Li3 171(2) 2_765 4_557
Li3 Li2 Li3 59(2) 5_767 .
Li3 Li2 Li3 113.8(7) 2_765 .
Li3 Li2 Li3 74(2) 4_557 .
Li3 Li2 Li3 171(2) 5_767 3_675
Li3 Li2 Li3 113.8(7) 2_765 3_675
Li3 Li2 Li3 59(2) 4_557 3_675
Li3 Li2 Li3 113.8(7) . 3_675
Li3 Li2 Li3 113.8(7) 5_767 6_677
Li3 Li2 Li3 59(2) 2_765 6_677
Li3 Li2 Li3 113.8(7) 4_557 6_677
Li3 Li2 Li3 171(2) . 6_677
Li3 Li2 Li3 74(2) 3_675 6_677
Li3 Li2 O1 56.3(10) 5_767 .
Li3 Li2 O1 125.4(10) 2_765 .
Li3 Li2 O1 60.7(11) 4_557 .
Li3 Li2 O1 59.6(9) . .
Li3 Li2 O1 117.5(11) 3_675 .
Li3 Li2 O1 120.5(9) 6_677 .
Li3 Li2 O1 125.4(10) 5_767 6_677
Li3 Li2 O1 56.3(10) 2_765 6_677
Li3 Li2 O1 117.5(11) 4_557 6_677
Li3 Li2 O1 120.5(9) . 6_677
Li3 Li2 O1 60.7(11) 3_675 6_677
Li3 Li2 O1 59.6(9) 6_677 6_677
O1 Li2 O1 178.2(2) . 6_677
Li3 Li2 O1 59.6(9) 5_767 5_767
Li3 Li2 O1 60.7(11) 2_765 5_767
Li3 Li2 O1 125.4(10) 4_557 5_767
Li3 Li2 O1 56.3(10) . 5_767
Li3 Li2 O1 120.5(9) 3_675 5_767
Li3 Li2 O1 117.5(11) 6_677 5_767
O1 Li2 O1 105.19(17) . 5_767
O1 Li2 O1 75.95(10) 6_677 5_767
Li3 Li2 O1 60.7(11) 5_767 2_765
Li3 Li2 O1 59.6(9) 2_765 2_765
Li3 Li2 O1 120.5(9) 4_557 2_765
Li3 Li2 O1 117.5(11) . 2_765
Li3 Li2 O1 125.4(10) 3_675 2_765
Li3 Li2 O1 56.3(10) 6_677 2_765
O1 Li2 O1 75.95(10) . 2_765
O1 Li2 O1 105.19(17) 6_677 2_765
O1 Li2 O1 102.94(16) 5_767 2_765
Li3 Li2 O1 120.5(9) 5_767 3_675
Li3 Li2 O1 117.5(11) 2_765 3_675
Li3 Li2 O1 56.3(10) 4_557 3_675
Li3 Li2 O1 125.4(10) . 3_675
Li3 Li2 O1 59.6(9) 3_675 3_675
Li3 Li2 O1 60.7(11) 6_677 3_675
O1 Li2 O1 75.95(10) . 3_675
O1 Li2 O1 102.94(16) 6_677 3_675
O1 Li2 O1 178.2(2) 5_767 3_675
O1 Li2 O1 75.95(10) 2_765 3_675
Li3 Li2 O1 117.5(11) 5_767 4_557
Li3 Li2 O1 120.5(9) 2_765 4_557
Li3 Li2 O1 59.6(9) 4_557 4_557
Li3 Li2 O1 60.7(11) . 4_557
Li3 Li2 O1 56.3(10) 3_675 4_557
Li3 Li2 O1 125.4(10) 6_677 4_557
O1 Li2 O1 102.94(16) . 4_557
O1 Li2 O1 75.95(10) 6_677 4_557
O1 Li2 O1 75.95(10) 5_767 4_557
O1 Li2 O1 178.2(2) 2_765 4_557
O1 Li2 O1 105.19(17) 3_675 4_557
Li3 Li3 Li2 60.7(12) 5_767 .
Li3 Li3 Li3 99.7(19) 5_767 4_557
Li2 Li3 Li3 53.0(11) . 4_557
Li3 Li3 O1 72(2) 5_767 5_767
Li2 Li3 O1 85.4(13) . 5_767
Li3 Li3 O1 132.7(14) 4_557 5_767
Li3 Li3 O1 66.0(16) 5_767 .
Li2 Li3 O1 82.3(11) . .
Li3 Li3 O1 65.5(13) 4_557 .
O1 Li3 O1 137.3(16) 5_767 .
Li3 Li3 O1 139.2(12) 5_767 4_557
Li2 Li3 O1 81.3(12) . 4_557
Li3 Li3 O1 63.9(16) 4_557 4_557
O1 Li3 O1 91.5(9) 5_767 4_557
O1 Li3 O1 126.4(14) . 4_557
Li3 Li3 Li3 45.1(17) 5_767 2_765
Li2 Li3 Li3 33.1(4) . 2_765
Li3 Li3 Li3 86.0(12) 4_557 2_765
O1 Li3 Li3 54.7(12) 5_767 2_765
O1 Li3 Li3 98.3(8) . 2_765
O1 Li3 Li3 94.8(9) 4_557 2_765
Li3 Li3 Li3 93.8(10) 5_767 3_675
Li2 Li3 Li3 33.1(4) . 3_675
Li3 Li3 Li3 35.1(16) 4_557 3_675
O1 Li3 Li3 97.8(9) 5_767 3_675
O1 Li3 Li3 93.7(9) . 3_675
O1 Li3 Li3 50.6(10) 4_557 3_675
Li3 Li3 Li3 60.000(9) 2_765 3_675
Li3 Li3 O4 103.2(12) 5_767 .
Li2 Li3 O4 145.8(13) . .
Li3 Li3 O4 107.1(10) 4_557 .
O1 Li3 O4 120.2(12) 5_767 .
O1 Li3 O4 63.6(7) . .
O1 Li3 O4 117.1(13) 4_557 .
Li3 Li3 O4 148.1(16) 2_765 .
Li3 Li3 O4 141.4(17) 3_675 .
Li3 Li3 B3 87.7(16) 5_767 .
Li2 Li3 B3 113.1(12) . .
Li3 Li3 B3 81.6(12) 4_557 .
O1 Li3 B3 141.9(14) 5_767 .
O1 Li3 B3 31.4(4) . .
O1 Li3 B3 123.1(13) 4_557 .
Li3 Li3 B3 127.9(8) 2_765 .
Li3 Li3 B3 116.0(11) 3_675 .
O4 Li3 B3 32.9(3) . .
Li3 Li3 B3 62.8(16) 5_767 5_767
Li2 Li3 B3 98.2(13) . 5_767
Li3 Li3 B3 151.0(6) 4_557 5_767
O1 Li3 B3 23.7(4) 5_767 5_767
O1 Li3 B3 119.8(12) . 5_767
O1 Li3 B3 113.0(9) 4_557 5_767
Li3 Li3 B3 65.1(13) 2_765 5_767
Li3 Li3 B3 118.7(12) 3_675 5_767
O4 Li3 B3 99.8(9) . 5_767
B3 Li3 B3 118.2(10) . 5_767
Li3 Li3 Li3 56.9(4) 5_767 6_677
Li2 Li3 Li3 4.3(12) . 6_677
Li3 Li3 Li3 56.9(4) 4_557 6_677
O1 Li3 Li3 82.4(10) 5_767 6_677
O1 Li3 Li3 82.6(11) . 6_677
O1 Li3 Li3 84.5(9) 4_557 6_677
Li3 Li3 Li3 29.3(11) 2_765 6_677
Li3 Li3 Li3 37.1(11) 3_675 6_677
O4 Li3 Li3 146.0(13) . 6_677
B3 Li3 Li3 113.7(12) . 6_677
B3 Li3 Li3 94.4(7) 5_767 6_677
B3 O1 Li3 120.8(8) . 5_767
B3 O1 Li3 96.7(8) . .
Li3 O1 Li3 41.7(16) 5_767 .
B3 O1 Li3 114.2(8) . 4_557
Li3 O1 Li3 74.7(15) 5_767 4_557
Li3 O1 Li3 50.6(13) . 4_557
B3 O1 Sc 140.0(3) . .
Li3 O1 Sc 94.5(8) 5_767 .
Li3 O1 Sc 123.2(8) . .
Li3 O1 Sc 91.5(7) 4_557 .
B3 O1 Li2 133.8(3) . .
Li3 O1 Li2 38.3(8) 5_767 .
Li3 O1 Li2 38.1(7) . .
Li3 O1 Li2 37.9(7) 4_557 .
Sc O1 Li2 85.38(10) . .
B3 O1 K2 77.2(3) . .
Li3 O1 K2 143.7(8) 5_767 .
Li3 O1 K2 110.3(9) . .
Li3 O1 K2 69.1(7) 4_557 .
Sc O1 K2 84.94(11) . .
Li2 O1 K2 105.79(13) . .
B3 O1 K2 96.3(3) . 2_765
Li3 O1 K2 65.7(8) 5_767 2_765
Li3 O1 K2 100.9(9) . 2_765
Li3 O1 K2 138.7(8) 4_557 2_765
Sc O1 K2 80.79(11) . 2_765
Li2 O1 K2 100.79(12) . 2_765
K2 O1 K2 148.60(8) . 2_765
B1 O2 Sc 142.9(3) . 7_445
B1 O2 K2 98.8(2) . 9_565
Sc O2 K2 104.69(9) 7_445 9_565
B1 O2 K1 87.2(2) . 2_765
Sc O2 K1 116.51(11) 7_445 2_765
K2 O2 K1 98.71(9) 9_565 2_765
B3 O3 B2 123.0(2) . .
B3 O3 K1 117.5(2) . 13_544
B2 O3 K1 105.60(17) . 13_544
B3 O3 K2 89.9(2) . .
B2 O3 K2 102.6(2) . .
K1 O3 K2 116.93(9) 13_544 .
B3 O4 B1 122.8(3) . .
B3 O4 Li3 77.0(6) . .
B1 O4 Li3 152.5(6) . .
B3 O4 K2 142.7(3) . 9_565
B1 O4 K2 83.5(2) . 9_565
Li3 O4 K2 70.7(5) . 9_565
B3 O4 K1 123.7(3) . 2_765
B1 O4 K1 74.9(2) . 2_765
Li3 O4 K1 111.6(7) . 2_765
K2 O4 K1 86.13(8) 9_565 2_765
B1 O5 B2 123.4(3) . .
B1 O5 Li1 123.0(2) . 7_445
B2 O5 Li1 93.9(2) . 7_445
B1 O5 K1 99.2(2) . 3_565
B2 O5 K1 95.40(16) . 3_565
Li1 O5 K1 120.15(11) 7_445 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3 2.688(3) 18_566
K1 O3 2.688(3) 7_455
K1 O2 2.851(3) 3_675
K1 O2 2.851(3) 4_557
K1 O5 2.930(3) 5_667
K1 O5 2.930(3) 2_665
K1 B1 3.085(5) 4_557
K1 B1 3.085(5) 3_675
K1 O4 3.137(4) 3_675
K1 O4 3.137(4) 4_557
K1 B2 3.3941(9) 2_665
K1 B2 3.3941(9) 7_455
K2 O2 2.612(2) 4_557
K2 O2 2.612(2) 14_654
K2 O3 2.888(3) .
K2 O3 2.888(3) 17_656
K2 O4 2.934(3) 4_557
K2 O4 2.934(3) 14_654
K2 B1 3.108(4) 4_557
K2 B1 3.108(4) 14_654
K2 Li3 3.13(2) 4_557
K2 Li3 3.13(2) 14_654
K2 B3 3.198(5) .
K2 B3 3.198(5) 17_656
Sc O2 2.056(3) 14_654
Sc O2 2.056(3) 13_554
Sc O2 2.057(3) 15_664
Sc O1 2.151(3) 2_765
Sc O1 2.151(3) .
Sc O1 2.151(3) 3_675
Sc Li3 2.99(2) 6_677
Sc Li3 2.99(2) 5_767
Sc Li3 2.99(2) 4_557
Sc Li2 3.0180(13) .
Sc K2 3.7118(5) 3_675
B1 O2 1.331(5) .
B1 O5 1.374(5) .
B1 O4 1.407(5) .
B1 K1 3.085(5) 2_765
B1 K2 3.108(4) 9_565
B1 K1 3.430(5) 3_565
B2 O5 1.459(4) .
B2 O5 1.460(4) 17_656
B2 O3 1.471(5) 17_656
B2 O3 1.471(5) .
B2 Li1 2.727(6) 7_445
B2 K1 3.3941(9) 3_565
B2 K1 3.3941(9) 13_544
B3 O1 1.324(5) .
B3 O3 1.378(5) .
B3 O4 1.407(5) .
B3 Li3 2.52(2) .
B3 Li3 2.83(3) 5_767
B3 K1 3.542(4) 13_544
Li1 O5 2.207(3) 10_556
Li1 O5 2.207(3) 13_554
Li1 O5 2.207(3) 12_566
Li1 O5 2.207(3) 14_654
Li1 O5 2.207(3) 15_664
Li1 O5 2.207(3) 11_666
Li1 B2 2.727(6) 13_554
Li1 B2 2.727(6) 14_654
Li1 B2 2.727(6) 15_664
Li2 Li3 1.43(3) 5_767
Li2 Li3 1.43(3) 2_765
Li2 Li3 1.43(3) 4_557
Li2 Li3 1.43(3) .
Li2 Li3 1.43(3) 3_675
Li2 Li3 1.43(3) 6_677
Li2 O1 2.297(3) .
Li2 O1 2.297(3) 6_677
Li2 O1 2.297(3) 5_767
Li2 O1 2.297(3) 2_765
Li2 O1 2.297(3) 3_675
Li2 O1 2.297(3) 4_557
Li3 Li3 1.40(6) 5_767
Li3 Li3 1.72(5) 4_557
Li3 O1 1.92(3) 5_767
Li3 O1 2.00(2) .
Li3 O1 2.03(3) 4_557
Li3 Li3 2.39(4) 2_765
Li3 Li3 2.39(4) 3_675
Li3 O4 2.43(3) .
Li3 B3 2.83(3) 5_767
Li3 Li3 2.85(5) 6_677
O1 Li3 1.92(3) 5_767
O1 Li3 2.03(3) 4_557
O1 K2 3.389(4) 2_765
O2 Sc 2.056(3) 7_445
O2 K2 2.612(2) 9_565
O2 K1 2.851(3) 2_765
O3 K1 2.688(3) 13_544
O4 K2 2.934(3) 9_565
O4 K1 3.137(4) 2_765
O5 Li1 2.207(3) 7_445
O5 K1 2.930(3) 3_565
