#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:24:58 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349705.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_4349705
loop_
_publ_author_name
'Chen, Yanna'
'An, Donghai'
'Zhang, Min'
'Hu, Cong'
'Mutailipu, Miriding'
'Yang, Zhihua'
'Lu, Xiaoquan'
'Pan, Shilie'
_publ_section_title
;
 Li6Zn3(BO3)4: a new zincoborate featuring vertex-, edge- and face-sharing
 LiO4tetrahedra and exhibiting reversible phase transitions
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1100
_journal_paper_doi               10.1039/C7QI00183E
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'B4 Li6 O12 Zn3'
_chemical_formula_weight         472.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                105.358(13)
_cell_angle_beta                 101.862(14)
_cell_angle_gamma                104.252(14)
_cell_formula_units_Z            2
_cell_length_a                   4.9516(13)
_cell_length_b                   9.480(2)
_cell_length_c                   11.950(3)
_cell_measurement_reflns_used    1312
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      3.69
_cell_volume                     501.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9106
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.178
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.0020(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+2.9291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                1740
_reflns_number_total             2307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00183e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349705
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.14298(17) 0.27690(9) 0.34729(7) 0.0127(2) Uani 1 1 d .
Zn2 Zn 0.34454(17) 0.26820(9) 0.05462(7) 0.0111(2) Uani 1 1 d .
Zn3 Zn 0.75496(17) 0.17872(9) 0.69039(7) 0.0130(2) Uani 1 1 d .
Li1 Li 0.763(2) 0.0958(12) 0.0650(10) 0.010(2) Uani 1 1 d U
Li2 Li 0.787(3) 0.3876(15) 0.5435(13) 0.028(3) Uani 1 1 d U
Li3 Li 1.292(2) 0.3698(11) 0.8238(9) 0.005(2) Uani 1 1 d U
Li4 Li 0.874(2) 0.5330(12) 0.8144(10) 0.011(2) Uani 1 1 d U
Li5 Li 0.380(3) -0.1473(17) 0.5829(12) 0.025(3) Uani 1 1 d .
Li6 Li 0.264(3) 0.0767(13) 0.7772(12) 0.020(3) Uani 1 1 d .
B1 B -0.2104(17) 0.3050(8) -0.0667(7) 0.0115(15) Uani 1 1 d .
B2 B 0.6879(16) 0.4120(8) 0.3031(6) 0.0086(14) Uani 1 1 d .
B3 B 0.2161(16) 0.2058(8) 0.5698(7) 0.0104(15) Uani 1 1 d .
B4 B 0.7216(17) -0.0552(8) 0.8145(7) 0.0136(16) Uani 1 1 d .
O1 O -0.0495(9) 0.2821(5) 0.0317(4) 0.0095(9) Uani 1 1 d .
O2 O 0.5694(9) 0.0041(5) 0.7375(4) 0.0105(10) Uani 1 1 d .
O3 O -0.0189(10) 0.4385(5) 0.3179(4) 0.0112(10) Uani 1 1 d .
O4 O 0.3818(10) 0.0825(5) 0.0920(4) 0.0118(10) Uani 1 1 d .
O5 O 0.1344(10) 0.1819(5) 0.6677(4) 0.0123(10) Uani 1 1 d .
O6 O 0.0299(10) 0.2363(5) 0.4845(4) 0.0146(10) Uani 1 1 d .
O7 O 0.4997(10) 0.2836(5) -0.0772(4) 0.0128(10) Uani 1 1 d .
O8 O 0.5237(9) 0.4445(5) 0.2105(4) 0.0110(10) Uani 1 1 d .
O9 O 0.9084(10) 0.3500(5) 0.8499(4) 0.0120(10) Uani 1 1 d .
O10 O 0.4882(10) 0.2040(5) 0.5602(4) 0.0141(10) Uani 1 1 d .
O11 O 0.5657(10) 0.3522(6) 0.3807(4) 0.0157(10) Uani 1 1 d .
O12 O 0.0297(9) 0.0849(5) 0.2032(4) 0.0101(9) 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
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O6 Zn1 O11 112.1(2) . .
O6 Zn1 O3 106.01(19) . .
O11 Zn1 O3 108.96(19) . .
O6 Zn1 O12 112.78(19) . .
O11 Zn1 O12 102.04(19) . .
O3 Zn1 O12 115.05(19) . .
O6 Zn1 Li5 39.0(3) . 2_556
O11 Zn1 Li5 150.7(3) . 2_556
O3 Zn1 Li5 88.7(3) . 2_556
O12 Zn1 Li5 90.6(3) . 2_556
O6 Zn1 Li4 145.5(3) . 2_666
O11 Zn1 Li4 85.7(3) . 2_666
O3 Zn1 Li4 39.5(2) . 2_666
O12 Zn1 Li4 90.6(2) . 2_666
Li5 Zn1 Li4 120.9(3) 2_556 2_666
O6 Zn1 Li5 85.1(3) . 2_656
O11 Zn1 Li5 46.3(3) . 2_656
O3 Zn1 Li5 155.1(3) . 2_656
O12 Zn1 Li5 79.1(3) . 2_656
Li5 Zn1 Li5 112.6(5) 2_556 2_656
Li4 Zn1 Li5 125.6(3) 2_666 2_656
O6 Zn1 Li2 90.2(3) . 2_666
O11 Zn1 Li2 83.7(3) . 2_666
O3 Zn1 Li2 38.4(3) . 2_666
O12 Zn1 Li2 151.2(3) . 2_666
Li5 Zn1 Li2 97.9(4) 2_556 2_666
Li4 Zn1 Li2 61.5(3) 2_666 2_666
Li5 Zn1 Li2 121.7(4) 2_656 2_666
O6 Zn1 Li6 79.5(3) . 2_556
O11 Zn1 Li6 125.9(3) . 2_556
O3 Zn1 Li6 118.3(3) . 2_556
O12 Zn1 Li6 34.7(3) . 2_556
Li5 Zn1 Li6 57.2(3) 2_556 2_556
Li4 Zn1 Li6 114.8(3) 2_666 2_556
Li5 Zn1 Li6 85.3(3) 2_656 2_556
Li2 Zn1 Li6 150.4(3) 2_666 2_556
O6 Zn1 Li1 124.6(2) . 1_455
O11 Zn1 Li1 116.8(2) . 1_455
O3 Zn1 Li1 81.5(2) . 1_455
O12 Zn1 Li1 33.6(2) . 1_455
Li5 Zn1 Li1 88.1(3) 2_556 1_455
Li4 Zn1 Li1 63.6(3) 2_666 1_455
Li5 Zn1 Li1 110.9(3) 2_656 1_455
Li2 Zn1 Li1 118.8(3) 2_666 1_455
Li6 Zn1 Li1 51.4(3) 2_556 1_455
O6 Zn1 Li2 38.2(3) . 1_455
O11 Zn1 Li2 124.3(3) . 1_455
O3 Zn1 Li2 67.8(3) . 1_455
O12 Zn1 Li2 130.8(3) . 1_455
Li5 Zn1 Li2 40.7(4) 2_556 1_455
Li4 Zn1 Li2 107.3(3) 2_666 1_455
Li5 Zn1 Li2 119.8(3) 2_656 1_455
Li2 Zn1 Li2 59.5(4) 2_666 1_455
Li6 Zn1 Li2 97.9(3) 2_556 1_455
Li1 Zn1 Li2 117.4(3) 1_455 1_455
O7 Zn2 O1 114.07(19) . .
O7 Zn2 O4 109.49(19) . .
O1 Zn2 O4 113.25(18) . .
O7 Zn2 O8 117.06(19) . .
O1 Zn2 O8 95.78(18) . .
O4 Zn2 O8 106.53(18) . .
O7 Zn2 Li4 128.4(3) . 2_666
O1 Zn2 Li4 48.3(3) . 2_666
O4 Zn2 Li4 122.1(3) . 2_666
O8 Zn2 Li4 47.5(3) . 2_666
O7 Zn2 Li1 132.7(3) . 1_455
O1 Zn2 Li1 40.5(2) . 1_455
O4 Zn2 Li1 72.8(2) . 1_455
O8 Zn2 Li1 106.4(2) . 1_455
Li4 Zn2 Li1 70.5(3) 2_666 1_455
O7 Zn2 Li3 34.0(2) . 1_454
O1 Zn2 Li3 81.5(2) . 1_454
O4 Zn2 Li3 135.5(2) . 1_454
O8 Zn2 Li3 113.7(2) . 1_454
Li4 Zn2 Li3 99.5(3) 2_666 1_454
Li1 Zn2 Li3 111.5(3) 1_455 1_454
O7 Zn2 Li6 39.2(2) . 1_554
O1 Zn2 Li6 97.1(3) . 1_554
O4 Zn2 Li6 86.6(2) . 1_554
O8 Zn2 Li6 156.2(2) . 1_554
Li4 Zn2 Li6 140.1(3) 2_666 1_554
Li1 Zn2 Li6 96.4(3) 1_455 1_554
Li3 Zn2 Li6 49.2(3) 1_454 1_554
O7 Zn2 Li3 84.3(2) . 2_766
O1 Zn2 Li3 99.0(2) . 2_766
O4 Zn2 Li3 133.7(2) . 2_766
O8 Zn2 Li3 35.2(2) . 2_766
Li4 Zn2 Li3 59.1(3) 2_666 2_766
Li1 Zn2 Li3 129.6(3) 1_455 2_766
Li3 Zn2 Li3 79.4(3) 1_454 2_766
Li6 Zn2 Li3 122.5(3) 1_554 2_766
O7 Zn2 Li1 83.7(2) . 2_655
O1 Zn2 Li1 103.5(2) . 2_655
O4 Zn2 Li1 36.4(2) . 2_655
O8 Zn2 Li1 142.7(2) . 2_655
Li4 Zn2 Li1 141.7(3) 2_666 2_655
Li1 Zn2 Li1 71.9(3) 1_455 2_655
Li3 Zn2 Li1 100.7(3) 1_454 2_655
Li6 Zn2 Li1 51.6(3) 1_554 2_655
Li3 Zn2 Li1 157.3(3) 2_766 2_655
O10 Zn3 O5 115.10(19) . 1_655
O10 Zn3 O2 111.68(19) . .
O5 Zn3 O2 113.89(18) 1_655 .
O10 Zn3 O9 117.58(19) . .
O5 Zn3 O9 95.7(2) 1_655 .
O2 Zn3 O9 101.29(18) . .
O10 Zn3 Li5 83.2(3) . .
O5 Zn3 Li5 106.2(3) 1_655 .
O2 Zn3 Li5 39.0(3) . .
O9 Zn3 Li5 139.8(3) . .
O10 Zn3 Li6 149.8(3) . 1_655
O5 Zn3 Li6 39.5(3) 1_655 1_655
O2 Zn3 Li6 78.4(3) . 1_655
O9 Zn3 Li6 86.3(3) . 1_655
Li5 Zn3 Li6 89.7(3) . 1_655
O10 Zn3 Li5 36.7(3) . 2_656
O5 Zn3 Li5 80.6(3) 1_655 2_656
O2 Zn3 Li5 119.3(3) . 2_656
O9 Zn3 Li5 137.2(3) . 2_656
Li5 Zn3 Li5 80.5(4) . 2_656
Li6 Zn3 Li5 113.2(3) 1_655 2_656
O12 Li1 O4 110.6(6) 1_655 .
O12 Li1 O1 107.7(5) 1_655 1_655
O4 Li1 O1 115.2(5) . 1_655
O12 Li1 O4 119.1(5) 1_655 2_655
O4 Li1 O4 96.5(5) . 2_655
O1 Li1 O4 107.8(5) 1_655 2_655
O12 Li1 Li1 129.1(7) 1_655 2_655
O4 Li1 Li1 49.2(4) . 2_655
O1 Li1 Li1 123.2(7) 1_655 2_655
O4 Li1 Li1 47.3(4) 2_655 2_655
O12 Li1 Li6 43.5(4) 1_655 2_656
O4 Li1 Li6 76.9(4) . 2_656
O1 Li1 Li6 149.6(6) 1_655 2_656
O4 Li1 Li6 97.8(5) 2_655 2_656
Li1 Li1 Li6 86.3(6) 2_655 2_656
O12 Li1 B4 25.7(3) 1_655 2_756
O4 Li1 B4 135.2(5) . 2_756
O1 Li1 B4 97.1(5) 1_655 2_756
O4 Li1 B4 102.5(5) 2_655 2_756
Li1 Li1 B4 133.6(6) 2_655 2_756
Li6 Li1 B4 60.6(4) 2_656 2_756
O12 Li1 B1 133.8(5) 1_655 1_655
O4 Li1 B1 99.6(4) . 1_655
O1 Li1 B1 26.2(3) 1_655 1_655
O4 Li1 B1 89.9(4) 2_655 1_655
Li1 Li1 B1 97.0(6) 2_655 1_655
Li6 Li1 B1 171.9(5) 2_656 1_655
B4 Li1 B1 120.4(4) 2_756 1_655
O12 Li1 Zn2 76.9(4) 1_655 1_655
O4 Li1 Zn2 153.1(5) . 1_655
O1 Li1 Zn2 40.3(2) 1_655 1_655
O4 Li1 Zn2 102.1(4) 2_655 1_655
Li1 Li1 Zn2 145.0(7) 2_655 1_655
Li6 Li1 Zn2 119.0(4) 2_656 1_655
B4 Li1 Zn2 58.9(3) 2_756 1_655
B1 Li1 Zn2 61.5(3) 1_655 1_655
O12 Li1 Zn2 85.9(4) 1_655 2_655
O4 Li1 Zn2 98.3(4) . 2_655
O1 Li1 Zn2 134.8(5) 1_655 2_655
O4 Li1 Zn2 35.5(2) 2_655 2_655
Li1 Li1 Zn2 59.1(4) 2_655 2_655
Li6 Li1 Zn2 64.0(3) 2_656 2_655
B4 Li1 Zn2 76.6(3) 2_756 2_655
B1 Li1 Zn2 124.0(4) 1_655 2_655
Zn2 Li1 Zn2 108.1(3) 1_655 2_655
O12 Li1 Zn1 35.1(2) 1_655 1_655
O4 Li1 Zn1 96.1(4) . 1_655
O1 Li1 Zn1 87.0(4) 1_655 1_655
O4 Li1 Zn1 154.2(5) 2_655 1_655
Li1 Li1 Zn1 139.8(6) 2_655 1_655
Li6 Li1 Zn1 63.4(3) 2_656 1_655
B4 Li1 Zn1 53.6(2) 2_756 1_655
B1 Li1 Zn1 110.1(4) 1_655 1_655
Zn2 Li1 Zn1 75.2(2) 1_655 1_655
Zn2 Li1 Zn1 120.1(3) 2_655 1_655
O12 Li1 Li4 82.8(4) 1_655 2_766
O4 Li1 Li4 103.4(5) . 2_766
O1 Li1 Li4 35.0(3) 1_655 2_766
O4 Li1 Li4 142.7(5) 2_655 2_766
Li1 Li1 Li4 141.0(6) 2_655 2_766
Li6 Li1 Li4 117.2(5) 2_656 2_766
B4 Li1 Li4 85.1(4) 2_756 2_766
B1 Li1 Li4 56.1(3) 1_655 2_766
Zn2 Li1 Li4 50.7(3) 1_655 2_766
Zn2 Li1 Li4 157.9(4) 2_655 2_766
Zn1 Li1 Li4 54.0(3) 1_655 2_766
O3 Li2 O11 136.8(8) 2_666 .
O3 Li2 O10 120.7(7) 2_666 .
O11 Li2 O10 92.8(6) . .
O3 Li2 O6 112.1(7) 2_666 1_655
O11 Li2 O6 93.2(6) . 1_655
O10 Li2 O6 89.3(5) . 1_655
O3 Li2 Li5 159.2(9) 2_666 2_656
O11 Li2 Li5 62.7(6) . 2_656
O10 Li2 Li5 53.8(5) . 2_656
O6 Li2 Li5 51.5(5) 1_655 2_656
O3 Li2 B2 27.8(3) 2_666 2_766
O11 Li2 B2 135.2(7) . 2_766
O10 Li2 B2 131.9(7) . 2_766
O6 Li2 B2 85.8(5) 1_655 2_766
Li5 Li2 B2 137.0(7) 2_656 2_766
O3 Li2 Zn1 40.0(3) 2_666 2_666
O11 Li2 Zn1 99.1(5) . 2_666
O10 Li2 Zn1 126.0(6) . 2_666
O6 Li2 Zn1 141.5(6) 1_655 2_666
Li5 Li2 Zn1 160.7(7) 2_656 2_666
B2 Li2 Zn1 60.0(3) 2_766 2_666
O3 Li2 Li2 72.6(6) 2_666 2_766
O11 Li2 Li2 77.0(6) . 2_766
O10 Li2 Li2 166.5(9) . 2_766
O6 Li2 Li2 82.5(6) 1_655 2_766
Li5 Li2 Li2 112.9(8) 2_656 2_766
B2 Li2 Li2 58.4(5) 2_766 2_766
Zn1 Li2 Li2 65.2(4) 2_666 2_766
O3 Li2 Zn1 114.1(6) 2_666 1_655
O11 Li2 Zn1 69.2(4) . 1_655
O10 Li2 Zn1 113.0(5) . 1_655
O6 Li2 Zn1 33.8(2) 1_655 1_655
Li5 Li2 Zn1 61.0(5) 2_656 1_655
B2 Li2 Zn1 87.4(4) 2_766 1_655
Zn1 Li2 Zn1 120.5(4) 2_666 1_655
Li2 Li2 Zn1 55.3(4) 2_766 1_655
O7 Li3 O9 109.7(5) 1_656 .
O7 Li3 O8 123.1(6) 1_656 2_766
O9 Li3 O8 116.5(5) . 2_766
O7 Li3 O5 97.7(5) 1_656 1_655
O9 Li3 O5 93.7(5) . 1_655
O8 Li3 O5 110.1(5) 2_766 1_655
O7 Li3 Li6 52.4(4) 1_656 1_655
O9 Li3 Li6 97.7(5) . 1_655
O8 Li3 Li6 141.3(6) 2_766 1_655
O5 Li3 Li6 46.8(4) 1_655 1_655
O7 Li3 B1 24.9(2) 1_656 1_756
O9 Li3 B1 134.1(5) . 1_756
O8 Li3 B1 100.5(4) 2_766 1_756
O5 Li3 B1 98.2(4) 1_655 1_756
Li6 Li3 B1 62.2(4) 1_655 1_756
O7 Li3 Li4 142.9(6) 1_656 .
O9 Li3 Li4 42.0(3) . .
O8 Li3 Li4 74.7(4) 2_766 .
O5 Li3 Li4 106.2(5) 1_655 .
Li6 Li3 Li4 135.3(5) 1_655 .
B1 Li3 Li4 155.3(5) 1_756 .
O7 Li3 Li4 84.1(4) 1_656 1_655
O9 Li3 Li4 156.3(5) . 1_655
O8 Li3 Li4 42.2(3) 2_766 1_655
O5 Li3 Li4 103.6(5) 1_655 1_655
Li6 Li3 Li4 105.9(5) 1_655 1_655
B1 Li3 Li4 59.6(3) 1_756 1_655
Li4 Li3 Li4 116.2(5) . 1_655
O7 Li3 Zn2 34.6(2) 1_656 1_656
O9 Li3 Zn2 77.0(3) . 1_656
O8 Li3 Zn2 135.3(5) 2_766 1_656
O5 Li3 Zn2 111.3(4) 1_655 1_656
Li6 Li3 Zn2 67.0(4) 1_655 1_656
B1 Li3 Zn2 57.4(2) 1_756 1_656
Li4 Li3 Zn2 108.9(4) . 1_656
Li4 Li3 Zn2 110.5(4) 1_655 1_656
O7 Li3 Zn2 101.8(4) 1_656 2_766
O9 Li3 Zn2 105.5(4) . 2_766
O8 Li3 Zn2 36.0(2) 2_766 2_766
O5 Li3 Zn2 145.8(5) 1_655 2_766
Li6 Li3 Zn2 150.5(5) 1_655 2_766
B1 Li3 Zn2 88.4(3) 1_756 2_766
Li4 Li3 Zn2 73.4(3) . 2_766
Li4 Li3 Zn2 51.7(3) 1_655 2_766
Zn2 Li3 Zn2 100.6(3) 1_656 2_766
O3 Li4 O9 113.6(6) 2_666 .
O3 Li4 O8 109.5(6) 2_666 2_666
O9 Li4 O8 115.5(6) . 2_666
O3 Li4 O1 113.7(5) 2_666 2_666
O9 Li4 O1 109.5(6) . 2_666
O8 Li4 O1 93.6(5) 2_666 2_666
O3 Li4 Zn2 124.1(5) 2_666 2_666
O9 Li4 Zn2 122.2(5) . 2_666
O8 Li4 Zn2 47.4(3) 2_666 2_666
O1 Li4 Zn2 46.2(3) 2_666 2_666
O3 Li4 B2 25.4(3) 2_666 2_766
O9 Li4 B2 101.2(5) . 2_766
O8 Li4 B2 133.7(5) 2_666 2_766
O1 Li4 B2 100.0(4) 2_666 2_766
Zn2 Li4 B2 130.3(4) 2_666 2_766
O3 Li4 Li3 79.2(4) 2_666 .
O9 Li4 Li3 42.7(3) . .
O8 Li4 Li3 155.9(6) 2_666 .
O1 Li4 Li3 103.6(5) 2_666 .
Zn2 Li4 Li3 145.5(5) 2_666 .
B2 Li4 Li3 60.2(3) 2_766 .
O3 Li4 Li3 132.2(6) 2_666 1_455
O9 Li4 Li3 74.3(4) . 1_455
O8 Li4 Li3 41.2(3) 2_666 1_455
O1 Li4 Li3 106.2(5) 2_666 1_455
Zn2 Li4 Li3 69.2(3) 2_666 1_455
B2 Li4 Li3 153.4(5) 2_766 1_455
Li3 Li4 Li3 116.2(5) . 1_455
O3 Li4 Zn1 40.8(2) 2_666 2_666
O9 Li4 Zn1 152.4(5) . 2_666
O8 Li4 Zn1 75.8(4) 2_666 2_666
O1 Li4 Zn1 94.0(4) 2_666 2_666
Zn2 Li4 Zn1 84.3(3) 2_666 2_666
B2 Li4 Zn1 59.4(3) 2_766 2_666
Li3 Li4 Zn1 119.0(4) . 2_666
Li3 Li4 Zn1 113.5(4) 1_455 2_666
O3 Li4 Li1 81.2(4) 2_666 2_766
O9 Li4 Li1 135.2(5) . 2_766
O8 Li4 Li1 96.3(4) 2_666 2_766
O1 Li4 Li1 33.8(3) 2_666 2_766
Zn2 Li4 Li1 58.8(3) 2_666 2_766
B2 Li4 Li1 73.9(3) 2_766 2_766
Li3 Li4 Li1 107.4(4) . 2_766
Li3 Li4 Li1 128.0(4) 1_455 2_766
Zn1 Li4 Li1 62.4(3) 2_666 2_766
O2 Li5 O6 124.7(7) . 2_556
O2 Li5 O10 131.5(7) . 2_656
O6 Li5 O10 101.4(6) 2_556 2_656
O2 Li5 O11 101.0(6) . 2_656
O6 Li5 O11 93.6(6) 2_556 2_656
O10 Li5 O11 89.5(6) 2_656 2_656
O2 Li5 Li2 153.0(9) . 2_656
O6 Li5 Li2 62.8(6) 2_556 2_656
O10 Li5 Li2 59.5(5) 2_656 2_656
O11 Li5 Li2 52.1(5) 2_656 2_656
O2 Li5 B4 28.7(3) . .
O6 Li5 B4 130.9(6) 2_556 .
O10 Li5 B4 124.8(6) 2_656 .
O11 Li5 B4 72.9(4) 2_656 .
Li2 Li5 B4 124.9(7) 2_656 .
O2 Li5 Zn3 40.9(3) . .
O6 Li5 Zn3 131.0(6) 2_556 .
O10 Li5 Zn3 98.4(5) 2_656 .
O11 Li5 Zn3 131.0(5) 2_656 .
Li2 Li5 Zn3 157.6(7) 2_656 .
B4 Li5 Zn3 63.0(3) . .
O2 Li5 Li6 38.8(4) . .
O6 Li5 Li6 86.9(5) 2_556 .
O10 Li5 Li6 152.8(7) 2_656 .
O11 Li5 Li6 116.0(6) 2_656 .
Li2 Li5 Li6 143.8(7) 2_656 .
B4 Li5 Li6 60.4(4) . .
Zn3 Li5 Li6 58.4(4) . .
O2 Li5 Zn1 93.5(5) . 2_556
O6 Li5 Zn1 39.9(3) 2_556 2_556
O10 Li5 Zn1 134.8(6) 2_656 2_556
O11 Li5 Zn1 75.0(4) 2_656 2_556
Li2 Li5 Zn1 78.2(5) 2_656 2_556
B4 Li5 Zn1 91.3(4) . 2_556
Zn3 Li5 Zn1 124.0(5) . 2_556
Li6 Li5 Zn1 65.6(4) . 2_556
O2 Li5 Zn1 83.3(5) . 2_656
O6 Li5 Zn1 133.2(7) 2_556 2_656
O10 Li5 Zn1 74.5(4) 2_656 2_656
O11 Li5 Zn1 40.8(3) 2_656 2_656
Li2 Li5 Zn1 76.6(5) 2_656 2_656
B4 Li5 Zn1 57.9(3) . 2_656
Zn3 Li5 Zn1 95.1(4) . 2_656
Li6 Li5 Zn1 118.2(5) . 2_656
Zn1 Li5 Zn1 112.6(5) 2_556 2_656
O2 Li5 Zn3 140.1(7) . 2_656
O6 Li5 Zn3 73.4(4) 2_556 2_656
O10 Li5 Zn3 36.4(3) 2_656 2_656
O11 Li5 Zn3 113.9(5) 2_656 2_656
Li2 Li5 Zn3 65.3(5) 2_656 2_656
B4 Li5 Zn3 155.4(5) . 2_656
Zn3 Li5 Zn3 99.5(4) . 2_656
Li6 Li5 Zn3 127.1(5) . 2_656
Zn1 Li5 Zn3 113.2(4) 2_556 2_656
Zn1 Li5 Zn3 110.6(4) 2_656 2_656
O2 Li6 O12 110.6(6) . 2_556
O2 Li6 O5 110.2(6) . .
O12 Li6 O5 117.6(7) 2_556 .
O2 Li6 O7 101.5(6) . 1_556
O12 Li6 O7 121.0(7) 2_556 1_556
O5 Li6 O7 94.0(5) . 1_556
O2 Li6 Li3 122.2(6) . 1_455
O12 Li6 Li3 126.8(6) 2_556 1_455
O5 Li6 Li3 50.3(4) . 1_455
O7 Li6 Li3 44.9(3) 1_556 1_455
O2 Li6 Li1 88.3(5) . 2_656
O12 Li6 Li1 43.5(4) 2_556 2_656
O5 Li6 Li1 159.0(6) . 2_656
O7 Li6 Li1 91.7(5) 1_556 2_656
Li3 Li6 Li1 127.8(6) 1_455 2_656
O2 Li6 B1 74.0(4) . 1_656
O12 Li6 B1 134.6(7) 2_556 1_656
O5 Li6 B1 100.9(5) . 1_656
O7 Li6 B1 27.6(3) 1_556 1_656
Li3 Li6 B1 62.1(4) 1_455 1_656
Li1 Li6 B1 93.5(5) 2_656 1_656
O2 Li6 Li5 38.5(4) . .
O12 Li6 Li5 92.0(5) 2_556 .
O5 Li6 Li5 92.0(6) . .
O7 Li6 Li5 138.1(6) 1_556 .
Li3 Li6 Li5 133.6(6) 1_455 .
Li1 Li6 Li5 97.2(5) 2_656 .
B1 Li6 Li5 110.7(5) 1_656 .
O2 Li6 Zn3 146.4(6) . 1_455
O12 Li6 Zn3 83.5(4) 2_556 1_455
O5 Li6 Zn3 39.6(3) . 1_455
O7 Li6 Zn3 96.1(4) 1_556 1_455
Li3 Li6 Zn3 56.5(3) 1_455 1_455
Li1 Li6 Zn3 119.7(5) 2_656 1_455
B1 Li6 Zn3 118.4(4) 1_656 1_455
Li5 Li6 Zn3 114.0(5) . 1_455
O2 Li6 Zn1 85.8(4) . 2_556
O12 Li6 Zn1 36.3(3) 2_556 2_556
O5 Li6 Zn1 105.3(5) . 2_556
O7 Li6 Zn1 155.7(6) 1_556 2_556
Li3 Li6 Zn1 146.3(5) 1_455 2_556
Li1 Li6 Zn1 65.1(3) 2_656 2_556
B1 Li6 Zn1 151.2(5) 1_656 2_556
Li5 Li6 Zn1 57.2(3) . 2_556
Zn3 Li6 Zn1 89.8(3) 1_455 2_556
O2 Li6 Zn2 119.1(6) . 1_556
O12 Li6 Zn2 86.2(5) 2_556 1_556
O5 Li6 Zn2 111.6(5) . 1_556
O7 Li6 Zn2 34.8(2) 1_556 1_556
Li3 Li6 Zn2 63.8(4) 1_455 1_556
Li1 Li6 Zn2 64.3(3) 2_656 1_556
B1 Li6 Zn2 56.4(3) 1_656 1_556
Li5 Li6 Zn2 154.3(5) . 1_556
Zn3 Li6 Zn2 91.3(3) 1_455 1_556
Zn1 Li6 Zn2 121.8(4) 2_556 1_556
O9 B1 O7 120.3(6) 1_454 1_455
O9 B1 O1 122.7(6) 1_454 .
O7 B1 O1 117.0(6) 1_455 .
O9 B1 Li3 86.3(4) 1_454 1_354
O7 B1 Li3 35.3(3) 1_455 1_354
O1 B1 Li3 149.0(5) . 1_354
O9 B1 Li1 143.5(5) 1_454 1_455
O7 B1 Li1 87.5(4) 1_455 1_455
O1 B1 Li1 38.9(4) . 1_455
Li3 B1 Li1 122.5(4) 1_354 1_455
O9 B1 Li6 100.1(5) 1_454 1_454
O7 B1 Li6 45.5(4) 1_455 1_454
O1 B1 Li6 121.0(5) . 1_454
Li3 B1 Li6 55.7(3) 1_354 1_454
Li1 B1 Li6 82.3(4) 1_455 1_454
O11 B2 O3 118.7(6) . 1_655
O11 B2 O8 121.8(6) . .
O3 B2 O8 119.5(6) 1_655 .
O11 B2 Li2 101.7(5) . 2_766
O3 B2 Li2 40.1(4) 1_655 2_766
O8 B2 Li2 123.1(5) . 2_766
O11 B2 Li4 152.6(5) . 2_766
O3 B2 Li4 36.8(4) 1_655 2_766
O8 B2 Li4 83.9(4) . 2_766
Li2 B2 Li4 66.5(4) 2_766 2_766
O6 B3 O5 119.4(6) . .
O6 B3 O10 120.8(6) . .
O5 B3 O10 119.7(6) . .
O12 B4 O4 121.4(6) 2_656 2_656
O12 B4 O2 119.9(6) 2_656 .
O4 B4 O2 118.6(6) 2_656 .
O12 B4 Li5 101.3(5) 2_656 .
O4 B4 Li5 123.3(6) 2_656 .
O2 B4 Li5 40.7(4) . .
O12 B4 Li1 37.7(4) 2_656 2_756
O4 B4 Li1 85.7(5) 2_656 2_756
O2 B4 Li1 152.7(6) . 2_756
Li5 B4 Li1 136.6(5) . 2_756
B1 O1 Zn2 125.8(4) . .
B1 O1 Li1 114.9(5) . 1_455
Zn2 O1 Li1 99.2(4) . 1_455
B1 O1 Li4 116.1(5) . 2_666
Zn2 O1 Li4 85.5(4) . 2_666
Li1 O1 Li4 111.2(5) 1_455 2_666
B4 O2 Li5 110.6(6) . .
B4 O2 Li6 119.8(6) . .
Li5 O2 Li6 102.7(6) . .
B4 O2 Zn3 123.6(4) . .
Li5 O2 Zn3 100.1(5) . .
Li6 O2 Zn3 96.6(4) . .
B2 O3 Li2 112.2(6) 1_455 2_666
B2 O3 Li4 117.8(5) 1_455 2_666
Li2 O3 Li4 106.2(6) 2_666 2_666
B2 O3 Zn1 117.5(4) 1_455 .
Li2 O3 Zn1 101.6(5) 2_666 .
Li4 O3 Zn1 99.6(4) 2_666 .
B4 O4 Li1 130.4(5) 2_656 .
B4 O4 Zn2 116.4(4) 2_656 .
Li1 O4 Zn2 96.9(4) . .
B4 O4 Li1 115.9(5) 2_656 2_655
Li1 O4 Li1 83.5(5) . 2_655
Zn2 O4 Li1 108.1(4) . 2_655
B3 O5 Li6 131.9(6) . .
B3 O5 Zn3 123.7(4) . 1_455
Li6 O5 Zn3 101.0(4) . 1_455
B3 O5 Li3 115.6(5) . 1_455
Li6 O5 Li3 82.9(5) . 1_455
Zn3 O5 Li3 84.5(3) 1_455 1_455
B3 O6 Li5 129.6(6) . 2_556
B3 O6 Zn1 120.6(4) . .
Li5 O6 Zn1 101.1(4) 2_556 .
B3 O6 Li2 119.0(6) . 1_455
Li5 O6 Li2 65.7(6) 2_556 1_455
Zn1 O6 Li2 108.0(4) . 1_455
B1 O7 Li3 119.8(5) 1_655 1_454
B1 O7 Zn2 121.5(4) 1_655 .
Li3 O7 Zn2 111.4(4) 1_454 .
B1 O7 Li6 106.8(5) 1_655 1_554
Li3 O7 Li6 82.7(5) 1_454 1_554
Zn2 O7 Li6 106.0(4) . 1_554
B2 O8 Li3 116.8(5) . 2_766
B2 O8 Zn2 114.5(4) . .
Li3 O8 Zn2 108.9(4) 2_766 .
B2 O8 Li4 129.9(5) . 2_666
Li3 O8 Li4 96.5(5) 2_766 2_666
Zn2 O8 Li4 85.0(4) . 2_666
B1 O9 Li4 120.8(5) 1_656 .
B1 O9 Li3 132.1(5) 1_656 .
Li4 O9 Li3 95.3(5) . .
B1 O9 Zn3 110.1(4) 1_656 .
Li4 O9 Zn3 105.9(4) . .
Li3 O9 Zn3 85.6(4) . .
B3 O10 Zn3 119.0(4) . .
B3 O10 Li5 130.1(6) . 2_656
Zn3 O10 Li5 106.9(4) . 2_656
B3 O10 Li2 123.0(6) . .
Zn3 O10 Li2 95.7(5) . .
Li5 O10 Li2 66.7(6) 2_656 .
B2 O11 Li2 121.9(6) . .
B2 O11 Zn1 120.6(4) . .
Li2 O11 Zn1 115.5(5) . .
B2 O11 Li5 123.4(5) . 2_656
Li2 O11 Li5 65.2(5) . 2_656
Zn1 O11 Li5 92.9(4) . 2_656
B4 O12 Li6 117.6(5) 2_656 2_556
B4 O12 Li1 116.5(5) 2_656 1_455
Li6 O12 Li1 93.0(5) 2_556 1_455
B4 O12 Zn1 108.6(4) 2_656 .
Li6 O12 Zn1 109.0(4) 2_556 .
Li1 O12 Zn1 111.3(4) 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.938(5) .
Zn1 O11 1.955(5) .
Zn1 O3 1.972(4) .
Zn1 O12 2.008(5) .
Zn1 Li5 2.964(13) 2_556
Zn1 Li4 2.973(11) 2_666
Zn1 Li5 2.989(13) 2_656
Zn1 Li2 3.003(14) 2_666
Zn1 Li6 3.211(12) 2_556
Zn1 Li1 3.256(11) 1_455
Zn1 Li2 3.317(14) 1_455
Zn2 O7 1.912(5) .
Zn2 O1 1.956(4) .
Zn2 O4 1.969(4) .
Zn2 O8 1.998(5) .
Zn2 Li4 2.703(11) 2_666
Zn2 Li1 2.986(11) 1_455
Zn2 Li3 3.137(10) 1_454
Zn2 Li6 3.217(14) 1_554
Zn2 Li3 3.221(10) 2_766
Zn2 Li1 3.226(10) 2_655
Zn3 O10 1.931(5) .
Zn3 O5 1.947(5) 1_655
Zn3 O2 1.965(4) .
Zn3 O9 2.001(5) .
Zn3 Li5 2.956(14) .
Zn3 Li6 3.002(12) 1_655
Zn3 Li5 3.113(13) 2_656
Li1 O12 1.935(12) 1_655
Li1 O4 1.958(12) .
Li1 O1 1.964(11) 1_655
Li1 O4 2.016(12) 2_655
Li1 Li1 2.65(2) 2_655
Li1 Li6 2.807(16) 2_656
Li1 B4 2.829(13) 2_756
Li1 B1 2.835(13) 1_655
Li1 Zn2 2.986(11) 1_655
Li1 Zn2 3.226(10) 2_655
Li1 Zn1 3.256(11) 1_655
Li1 Li4 3.290(15) 2_766
Li2 O3 1.902(15) 2_666
Li2 O11 1.923(15) .
Li2 O10 2.074(14) .
Li2 O6 2.158(14) 1_655
Li2 Li5 2.21(2) 2_656
Li2 B2 2.736(16) 2_766
Li2 Zn1 3.003(14) 2_666
Li2 Li2 3.15(3) 2_766
Li2 Zn1 3.317(14) 1_655
Li3 O7 1.886(11) 1_656
Li3 O9 1.958(11) .
Li3 O8 1.961(11) 2_766
Li3 O5 2.054(11) 1_655
Li3 Li6 2.648(15) 1_655
Li3 B1 2.831(12) 1_756
Li3 Li4 2.875(14) .
Li3 Li4 2.957(15) 1_655
Li3 Zn2 3.137(10) 1_656
Li3 Zn2 3.221(10) 2_766
Li4 O3 1.919(12) 2_666
Li4 O9 1.931(11) .
Li4 O8 2.001(12) 2_666
Li4 O1 2.024(12) 2_666
Li4 Zn2 2.703(11) 2_666
Li4 B2 2.835(13) 2_766
Li4 Li3 2.957(15) 1_455
Li4 Zn1 2.973(11) 2_666
Li4 Li1 3.290(15) 2_766
Li5 O2 1.890(14) .
Li5 O6 1.900(13) 2_556
Li5 O10 1.944(14) 2_656
Li5 O11 2.165(15) 2_656
Li5 Li2 2.21(2) 2_656
Li5 B4 2.711(15) .
Li5 Li6 2.964(18) .
Li5 Zn1 2.964(13) 2_556
Li5 Zn1 2.989(13) 2_656
Li5 Zn3 3.113(13) 2_656
Li6 O2 1.905(13) .
Li6 O12 1.935(12) 2_556
Li6 O5 1.944(13) .
Li6 O7 2.114(14) 1_556
Li6 Li3 2.648(15) 1_455
Li6 Li1 2.807(16) 2_656
Li6 B1 2.835(15) 1_656
Li6 Zn3 3.002(12) 1_455
Li6 Zn1 3.211(12) 2_556
Li6 Zn2 3.217(14) 1_556
B1 O9 1.364(9) 1_454
B1 O7 1.374(9) 1_455
B1 O1 1.378(9) .
B1 Li3 2.831(12) 1_354
B1 Li1 2.835(13) 1_455
B1 Li6 2.835(15) 1_454
B2 O11 1.374(9) .
B2 O3 1.376(9) 1_655
B2 O8 1.384(8) .
B2 Li2 2.736(16) 2_766
B2 Li4 2.835(13) 2_766
B3 O6 1.368(9) .
B3 O5 1.369(9) .
B3 O10 1.380(9) .
B4 O12 1.373(9) 2_656
B4 O4 1.378(9) 2_656
B4 O2 1.388(9) .
B4 Li1 2.829(13) 2_756
O1 Li1 1.964(11) 1_455
O1 Li4 2.024(12) 2_666
O3 B2 1.376(9) 1_455
O3 Li2 1.902(15) 2_666
O3 Li4 1.919(12) 2_666
O4 B4 1.378(9) 2_656
O4 Li1 2.016(12) 2_655
O5 Zn3 1.947(5) 1_455
O5 Li3 2.054(11) 1_455
O6 Li5 1.900(14) 2_556
O6 Li2 2.158(14) 1_455
O7 B1 1.374(9) 1_655
O7 Li3 1.886(11) 1_454
O7 Li6 2.114(14) 1_554
O8 Li3 1.961(11) 2_766
O8 Li4 2.001(12) 2_666
O9 B1 1.364(9) 1_656
O10 Li5 1.944(14) 2_656
O11 Li5 2.165(15) 2_656
O12 B4 1.373(9) 2_656
O12 Li6 1.935(12) 2_556
O12 Li1 1.935(12) 1_455
