#------------------------------------------------------------------------------
#$Date: 2021-11-06 01:57:45 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708735.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_7708735
loop_
_publ_author_name
'Tang, Ru-Ling'
'Lian, Xin'
'Yao, Wen-Dong'
'Liu, Wen-Long'
'Guo, Sheng-Ping'
_publ_section_title
;
 K3Na(TaF7)(SiF6): A Mixed-anion Pentanary Fluoride with Zero Dimensional
 Anions Exhibiting Large Band Gap
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03320D
_journal_year                    2021
_chemical_formula_sum            'F13 K3 Na Si Ta'
_chemical_formula_weight         596.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-09-06 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6809(4)
_cell_length_b                   11.8816(9)
_cell_length_c                   16.2733(13)
_cell_measurement_reflns_used    2425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3659
_cell_measurement_theta_min      2.5032
_cell_volume                     1098.42(14)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.469
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    11.451
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.606
_exptl_crystal_description       rod
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0148P)²+3.3194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                896
_reflns_number_total             980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03320d2.cif
_cod_data_source_block           1
_cod_database_code               7708735
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.5000 0.23003(14) 0.0000 0.0107(3) Uani 1 4 d S T P . .
Ta1 Ta 0.0000 0.0000 0.26992(2) 0.01282(8) Uani 1 4 d S T P . .
K1 K 0.0000 0.28721(10) 0.13955(7) 0.0243(2) Uani 1 2 d S T P . .
K2 K -0.5000 0.0000 0.13278(9) 0.0176(3) Uani 1 4 d S T P . .
Na1 Na 0.0000 0.0000 0.0000 0.0137(7) Uani 1 8 d S T P . .
Na2 Na -0.5000 0.5000 0.0000 0.0231(9) Uani 1 8 d S T P . .
F1 F -0.5000 0.2285(3) 0.10229(17) 0.0268(7) Uani 1 2 d S T P . .
F2 F 0.2209(4) 0.11723(17) 0.24318(13) 0.0230(5) Uani 1 1 d . . . . .
F3 F -0.7117(5) 0.3286(2) 0.0000 0.0220(6) Uani 1 2 d S T P . .
F4 F 0.2068(6) 0.0000 0.36419(18) 0.0304(7) Uani 1 2 d S T P . .
F5 F -0.7085(5) 0.1272(2) 0.0000 0.0284(7) Uani 1 2 d S T P . .
F6 F 0.0000 0.0000 0.1451(2) 0.0220(9) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Ta Ta -0.7052 6.5227 '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
_geom_angle_publ_flag
F1 Si1 F1 178.8(2) 10 . ?
F1 Si1 F3 90.43(8) 10 3_455 ?
F1 Si1 F3 90.43(8) . 3_455 ?
F1 Si1 F3 90.43(8) 10 . ?
F1 Si1 F3 90.43(8) . . ?
F3 Si1 F3 91.5(2) 3_455 . ?
F1 Si1 F5 89.56(8) 10 . ?
F1 Si1 F5 89.56(8) . . ?
F3 Si1 F5 178.35(17) 3_455 . ?
F3 Si1 F5 90.13(15) . . ?
F1 Si1 F5 89.56(8) 10 3_455 ?
F1 Si1 F5 89.56(8) . 3_455 ?
F3 Si1 F5 90.13(15) 3_455 3_455 ?
F3 Si1 F5 178.35(17) . 3_455 ?
F5 Si1 F5 88.2(2) . 3_455 ?
F1 Si1 Na2 90.61(12) 10 . ?
F1 Si1 Na2 90.61(12) . . ?
F3 Si1 Na2 45.76(11) 3_455 . ?
F3 Si1 Na2 45.76(11) . . ?
F5 Si1 Na2 135.89(11) . . ?
F5 Si1 Na2 135.89(11) 3_455 . ?
F1 Si1 K2 127.72(13) 10 . ?
F1 Si1 K2 51.06(11) . . ?
F3 Si1 K2 123.18(7) 3_455 . ?
F3 Si1 K2 123.18(7) . . ?
F5 Si1 K2 55.72(8) . . ?
F5 Si1 K2 55.72(8) 3_455 . ?
Na2 Si1 K2 141.67(3) . . ?
F1 Si1 K2 51.06(11) 10 9_455 ?
F1 Si1 K2 127.72(13) . 9_455 ?
F3 Si1 K2 123.18(7) 3_455 9_455 ?
F3 Si1 K2 123.18(7) . 9_455 ?
F5 Si1 K2 55.72(8) . 9_455 ?
F5 Si1 K2 55.72(8) 3_455 9_455 ?
Na2 Si1 K2 141.67(3) . 9_455 ?
K2 Si1 K2 76.66(5) . 9_455 ?
F1 Si1 K1 52.28(3) 10 10_455 ?
F1 Si1 K1 128.01(3) . 10_455 ?
F3 Si1 K1 114.96(9) 3_455 10_455 ?
F3 Si1 K1 47.30(6) . 10_455 ?
F5 Si1 K1 66.26(8) . 10_455 ?
F5 Si1 K1 131.78(8) 3_455 10_455 ?
Na2 Si1 K1 79.42(3) . 10_455 ?
K2 Si1 K1 121.65(3) . 10_455 ?
K2 Si1 K1 76.31(2) 9_455 10_455 ?
F1 Si1 K1 52.28(3) 10 10 ?
F1 Si1 K1 128.01(3) . 10 ?
F3 Si1 K1 47.30(6) 3_455 10 ?
F3 Si1 K1 114.96(9) . 10 ?
F5 Si1 K1 131.78(8) . 10 ?
F5 Si1 K1 66.26(8) 3_455 10 ?
Na2 Si1 K1 79.42(3) . 10 ?
K2 Si1 K1 121.65(3) . 10 ?
K2 Si1 K1 76.31(2) 9_455 10 ?
K1 Si1 K1 100.31(3) 10_455 10 ?
F1 Si1 K1 128.01(3) 10 1_455 ?
F1 Si1 K1 52.28(3) . 1_455 ?
F3 Si1 K1 114.96(9) 3_455 1_455 ?
F3 Si1 K1 47.30(6) . 1_455 ?
F5 Si1 K1 66.26(8) . 1_455 ?
F5 Si1 K1 131.78(8) 3_455 1_455 ?
Na2 Si1 K1 79.42(3) . 1_455 ?
K2 Si1 K1 76.31(2) . 1_455 ?
K2 Si1 K1 121.65(3) 9_455 1_455 ?
K1 Si1 K1 75.74(3) 10_455 1_455 ?
K1 Si1 K1 158.84(6) 10 1_455 ?
F2 Ta1 F2 153.87(12) . 2 ?
F2 Ta1 F2 92.72(13) . 11 ?
F2 Ta1 F2 81.38(13) 2 11 ?
F2 Ta1 F2 81.39(13) . 12 ?
F2 Ta1 F2 92.73(13) 2 12 ?
F2 Ta1 F2 153.87(12) 11 12 ?
F2 Ta1 F4 125.16(8) . 2 ?
F2 Ta1 F4 77.47(9) 2 2 ?
F2 Ta1 F4 125.16(8) 11 2 ?
F2 Ta1 F4 77.47(9) 12 2 ?
F2 Ta1 F4 77.47(9) . . ?
F2 Ta1 F4 125.16(8) 2 . ?
F2 Ta1 F4 77.47(9) 11 . ?
F2 Ta1 F4 125.16(8) 12 . ?
F4 Ta1 F4 74.9(2) 2 . ?
F2 Ta1 F6 76.93(6) . . ?
F2 Ta1 F6 76.93(6) 2 . ?
F2 Ta1 F6 76.93(6) 11 . ?
F2 Ta1 F6 76.93(6) 12 . ?
F4 Ta1 F6 142.56(10) 2 . ?
F4 Ta1 F6 142.56(10) . . ?
F2 Ta1 K2 49.28(6) . 1_655 ?
F2 Ta1 K2 111.90(6) 2 1_655 ?
F2 Ta1 K2 49.28(6) 11 1_655 ?
F2 Ta1 K2 111.90(6) 12 1_655 ?
F4 Ta1 K2 165.60(10) 2 1_655 ?
F4 Ta1 K2 90.71(10) . 1_655 ?
F6 Ta1 K2 51.845(18) . 1_655 ?
F2 Ta1 K2 111.90(6) . . ?
F2 Ta1 K2 49.28(6) 2 . ?
F2 Ta1 K2 111.90(6) 11 . ?
F2 Ta1 K2 49.28(6) 12 . ?
F4 Ta1 K2 90.71(10) 2 . ?
F4 Ta1 K2 165.60(10) . . ?
F6 Ta1 K2 51.845(18) . . ?
K2 Ta1 K2 103.69(4) 1_655 . ?
F2 Ta1 Na2 103.07(6) . 5_545 ?
F2 Ta1 Na2 103.07(6) 2 5_545 ?
F2 Ta1 Na2 103.07(6) 11 5_545 ?
F2 Ta1 Na2 103.07(6) 12 5_545 ?
F4 Ta1 Na2 37.44(10) 2 5_545 ?
F4 Ta1 Na2 37.44(10) . 5_545 ?
F6 Ta1 Na2 180.0 . 5_545 ?
K2 Ta1 Na2 128.155(18) 1_655 5_545 ?
K2 Ta1 Na2 128.155(18) . 5_545 ?
F2 Ta1 K1 119.69(6) . 2 ?
F2 Ta1 K1 42.78(6) 2 2 ?
F2 Ta1 K1 42.78(6) 11 2 ?
F2 Ta1 K1 119.69(6) 12 2 ?
F4 Ta1 K1 114.78(4) 2 2 ?
F4 Ta1 K1 114.78(4) . 2 ?
F6 Ta1 K1 58.132(16) . 2 ?
K2 Ta1 K1 70.963(12) 1_655 2 ?
K2 Ta1 K1 70.963(12) . 2 ?
Na2 Ta1 K1 121.868(16) 5_545 2 ?
F2 Ta1 K1 42.78(6) . . ?
F2 Ta1 K1 119.69(6) 2 . ?
F2 Ta1 K1 119.69(6) 11 . ?
F2 Ta1 K1 42.78(6) 12 . ?
F4 Ta1 K1 114.78(4) 2 . ?
F4 Ta1 K1 114.78(4) . . ?
F6 Ta1 K1 58.132(16) . . ?
K2 Ta1 K1 70.964(12) 1_655 . ?
K2 Ta1 K1 70.964(12) . . ?
Na2 Ta1 K1 121.868(16) 5_545 . ?
K1 Ta1 K1 116.26(3) 2 . ?
F2 K1 F2 71.06(10) 13 8_455 ?
F2 K1 F3 145.24(8) 13 3_455 ?
F2 K1 F3 98.74(7) 8_455 3_455 ?
F2 K1 F3 98.74(7) 13 1_655 ?
F2 K1 F3 145.24(8) 8_455 1_655 ?
F3 K1 F3 70.36(10) 3_455 1_655 ?
F2 K1 F2 97.69(5) 13 12 ?
F2 K1 F2 68.50(7) 8_455 12 ?
F3 K1 F2 109.51(7) 3_455 12 ?
F3 K1 F2 146.09(8) 1_655 12 ?
F2 K1 F2 68.50(7) 13 . ?
F2 K1 F2 97.69(5) 8_455 . ?
F3 K1 F2 146.09(8) 3_455 . ?
F3 K1 F2 109.51(7) 1_655 . ?
F2 K1 F2 51.00(8) 12 . ?
F2 K1 F1 142.35(8) 13 . ?
F2 K1 F1 71.73(7) 8_455 . ?
F3 K1 F1 47.96(7) 3_455 . ?
F3 K1 F1 115.22(8) 1_655 . ?
F2 K1 F1 63.02(7) 12 . ?
F2 K1 F1 111.41(8) . . ?
F2 K1 F1 71.73(7) 13 1_655 ?
F2 K1 F1 142.35(8) 8_455 1_655 ?
F3 K1 F1 115.22(8) 3_455 1_655 ?
F3 K1 F1 47.95(7) 1_655 1_655 ?
F2 K1 F1 111.41(8) 12 1_655 ?
F2 K1 F1 63.02(7) . 1_655 ?
F1 K1 F1 143.96(12) . 1_655 ?
F2 K1 F4 49.23(7) 13 13 ?
F2 K1 F4 89.22(8) 8_455 13 ?
F3 K1 F4 99.00(8) 3_455 13 ?
F3 K1 F4 61.49(8) 1_655 13 ?
F2 K1 F4 145.78(8) 12 13 ?
F2 K1 F4 110.69(7) . 13 ?
F1 K1 F4 135.55(9) . 13 ?
F1 K1 F4 70.59(8) 1_655 13 ?
F2 K1 F4 89.22(8) 13 14_455 ?
F2 K1 F4 49.23(7) 8_455 14_455 ?
F3 K1 F4 61.49(8) 3_455 14_455 ?
F3 K1 F4 99.00(8) 1_655 14_455 ?
F2 K1 F4 110.69(7) 12 14_455 ?
F2 K1 F4 145.78(8) . 14_455 ?
F1 K1 F4 70.59(8) . 14_455 ?
F1 K1 F4 135.55(9) 1_655 14_455 ?
F4 K1 F4 66.74(11) 13 14_455 ?
F2 K1 F5 170.00(7) 13 3_455 ?
F2 K1 F5 114.69(7) 8_455 3_455 ?
F3 K1 F5 44.04(7) 3_455 3_455 ?
F3 K1 F5 80.99(7) 1_655 3_455 ?
F2 K1 F5 77.81(6) 12 3_455 ?
F2 K1 F5 102.06(7) . 3_455 ?
F1 K1 F5 43.05(7) . 3_455 ?
F1 K1 F5 101.38(8) 1_655 3_455 ?
F4 K1 F5 136.28(8) 13 3_455 ?
F4 K1 F5 100.71(8) 14_455 3_455 ?
F2 K1 F5 114.69(7) 13 1_655 ?
F2 K1 F5 170.00(7) 8_455 1_655 ?
F3 K1 F5 80.99(7) 3_455 1_655 ?
F3 K1 F5 44.04(7) 1_655 1_655 ?
F2 K1 F5 102.06(7) 12 1_655 ?
F2 K1 F5 77.81(6) . 1_655 ?
F1 K1 F5 101.38(8) . 1_655 ?
F1 K1 F5 43.05(7) 1_655 1_655 ?
F4 K1 F5 100.71(8) 13 1_655 ?
F4 K1 F5 136.28(8) 14_455 1_655 ?
F5 K1 F5 58.42(9) 3_455 1_655 ?
F1 K2 F1 159.28(13) . 2_455 ?
F1 K2 F2 67.80(6) . 12 ?
F1 K2 F2 127.66(6) 2_455 12 ?
F1 K2 F2 127.66(6) . 2 ?
F1 K2 F2 67.80(6) 2_455 2 ?
F2 K2 F2 60.34(9) 12 2 ?
F1 K2 F2 127.66(6) . 11_455 ?
F1 K2 F2 67.80(6) 2_455 11_455 ?
F2 K2 F2 99.19(10) 12 11_455 ?
F2 K2 F2 69.79(9) 2 11_455 ?
F1 K2 F2 67.80(6) . 1_455 ?
F1 K2 F2 127.66(6) 2_455 1_455 ?
F2 K2 F2 69.79(9) 12 1_455 ?
F2 K2 F2 99.19(10) 2 1_455 ?
F2 K2 F2 60.34(9) 11_455 1_455 ?
F1 K2 F6 90.723(14) . . ?
F1 K2 F6 90.723(14) 2_455 . ?
F2 K2 F6 51.96(7) 12 . ?
F2 K2 F6 51.96(7) 2 . ?
F2 K2 F6 121.68(8) 11_455 . ?
F2 K2 F6 121.68(8) 1_455 . ?
F1 K2 F6 90.723(14) . 1_455 ?
F1 K2 F6 90.723(14) 2_455 1_455 ?
F2 K2 F6 121.68(8) 12 1_455 ?
F2 K2 F6 121.68(8) 2 1_455 ?
F2 K2 F6 51.96(7) 11_455 1_455 ?
F2 K2 F6 51.96(7) 1_455 1_455 ?
F6 K2 F6 171.95(16) . 1_455 ?
F1 K2 F5 112.33(8) . 11 ?
F1 K2 F5 49.56(7) 2_455 11 ?
F2 K2 F5 169.02(8) 12 11 ?
F2 K2 F5 117.14(7) 2 11 ?
F2 K2 F5 89.28(6) 11_455 11 ?
F2 K2 F5 120.85(7) 1_455 11 ?
F6 K2 F5 117.47(9) . 11 ?
F6 K2 F5 69.13(8) 1_455 11 ?
F1 K2 F5 112.33(8) . 9_455 ?
F1 K2 F5 49.56(7) 2_455 9_455 ?
F2 K2 F5 120.85(7) 12 9_455 ?
F2 K2 F5 89.28(6) 2 9_455 ?
F2 K2 F5 117.14(7) 11_455 9_455 ?
F2 K2 F5 169.02(8) 1_455 9_455 ?
F6 K2 F5 69.13(8) . 9_455 ?
F6 K2 F5 117.47(9) 1_455 9_455 ?
F5 K2 F5 48.38(11) 11 9_455 ?
F1 K2 F5 49.56(7) . . ?
F1 K2 F5 112.33(8) 2_455 . ?
F2 K2 F5 117.14(7) 12 . ?
F2 K2 F5 169.02(8) 2 . ?
F2 K2 F5 120.85(7) 11_455 . ?
F2 K2 F5 89.28(6) 1_455 . ?
F6 K2 F5 117.47(9) . . ?
F6 K2 F5 69.13(8) 1_455 . ?
F5 K2 F5 63.04(10) 11 . ?
F5 K2 F5 83.25(10) 9_455 . ?
F1 K2 F5 49.56(7) . 3_455 ?
F1 K2 F5 112.33(8) 2_455 3_455 ?
F2 K2 F5 89.28(6) 12 3_455 ?
F2 K2 F5 120.85(7) 2 3_455 ?
F2 K2 F5 169.02(8) 11_455 3_455 ?
F2 K2 F5 117.14(7) 1_455 3_455 ?
F6 K2 F5 69.13(8) . 3_455 ?
F6 K2 F5 117.47(9) 1_455 3_455 ?
F5 K2 F5 83.25(10) 11 3_455 ?
F5 K2 F5 63.04(10) 9_455 3_455 ?
F5 K2 F5 48.38(11) . 3_455 ?
F5 Na1 F5 180.00(11) 9_455 1_655 ?
F5 Na1 F5 95.23(16) 9_455 11_655 ?
F5 Na1 F5 84.77(16) 1_655 11_655 ?
F5 Na1 F5 84.77(16) 9_455 3_455 ?
F5 Na1 F5 95.23(16) 1_655 3_455 ?
F5 Na1 F5 180.00(14) 11_655 3_455 ?
F5 Na1 F6 90.0 9_455 . ?
F5 Na1 F6 90.0 1_655 . ?
F5 Na1 F6 90.0 11_655 . ?
F5 Na1 F6 90.0 3_455 . ?
F5 Na1 F6 90.0 9_455 9 ?
F5 Na1 F6 90.0 1_655 9 ?
F5 Na1 F6 90.0 11_655 9 ?
F5 Na1 F6 90.0 3_455 9 ?
F6 Na1 F6 180.0 . 9 ?
F5 Na1 K2 53.99(6) 9_455 . ?
F5 Na1 K2 126.01(6) 1_655 . ?
F5 Na1 K2 126.01(5) 11_655 . ?
F5 Na1 K2 53.99(6) 3_455 . ?
F6 Na1 K2 52.738(18) . . ?
F6 Na1 K2 127.262(18) 9 . ?
F5 Na1 K2 126.01(6) 9_455 1_655 ?
F5 Na1 K2 53.99(6) 1_655 1_655 ?
F5 Na1 K2 53.99(5) 11_655 1_655 ?
F5 Na1 K2 126.01(6) 3_455 1_655 ?
F6 Na1 K2 52.738(18) . 1_655 ?
F6 Na1 K2 127.262(18) 9 1_655 ?
K2 Na1 K2 105.48(4) . 1_655 ?
F5 Na1 K2 53.99(6) 9_455 9_455 ?
F5 Na1 K2 126.01(6) 1_655 9_455 ?
F5 Na1 K2 126.01(6) 11_655 9_455 ?
F5 Na1 K2 53.99(5) 3_455 9_455 ?
F6 Na1 K2 127.262(18) . 9_455 ?
F6 Na1 K2 52.738(18) 9 9_455 ?
K2 Na1 K2 74.52(4) . 9_455 ?
K2 Na1 K2 180.00(4) 1_655 9_455 ?
F5 Na1 K2 126.01(6) 9_455 9 ?
F5 Na1 K2 53.99(6) 1_655 9 ?
F5 Na1 K2 53.99(5) 11_655 9 ?
F5 Na1 K2 126.01(5) 3_455 9 ?
F6 Na1 K2 127.262(18) . 9 ?
F6 Na1 K2 52.738(18) 9 9 ?
K2 Na1 K2 180.0 . 9 ?
K2 Na1 K2 74.52(4) 1_655 9 ?
K2 Na1 K2 105.48(4) 9_455 9 ?
F5 Na1 K1 55.86(6) 9_455 9 ?
F5 Na1 K1 124.14(6) 1_655 9 ?
F5 Na1 K1 55.86(6) 11_655 9 ?
F5 Na1 K1 124.14(6) 3_455 9 ?
F6 Na1 K1 123.643(16) . 9 ?
F6 Na1 K1 56.357(16) 9 9 ?
K2 Na1 K1 109.599(12) . 9 ?
K2 Na1 K1 109.599(12) 1_655 9 ?
K2 Na1 K1 70.401(12) 9_455 9 ?
K2 Na1 K1 70.401(12) 9 9 ?
F5 Na1 K1 124.14(6) 9_455 10 ?
F5 Na1 K1 55.86(6) 1_655 10 ?
F5 Na1 K1 124.14(6) 11_655 10 ?
F5 Na1 K1 55.86(6) 3_455 10 ?
F6 Na1 K1 123.643(16) . 10 ?
F6 Na1 K1 56.357(16) 9 10 ?
K2 Na1 K1 109.599(12) . 10 ?
K2 Na1 K1 109.599(12) 1_655 10 ?
K2 Na1 K1 70.401(12) 9_455 10 ?
K2 Na1 K1 70.401(12) 9 10 ?
K1 Na1 K1 112.71(3) 9 10 ?
F3 Na2 F3 61.12(14) 9_465 11_565 ?
F3 Na2 F3 118.88(14) 9_465 3_455 ?
F3 Na2 F3 180.0 11_565 3_455 ?
F3 Na2 F3 180.00(12) 9_465 . ?
F3 Na2 F3 118.88(14) 11_565 . ?
F3 Na2 F3 61.12(14) 3_455 . ?
F3 Na2 F4 76.19(4) 9_465 14_455 ?
F3 Na2 F4 103.81(4) 11_565 14_455 ?
F3 Na2 F4 76.19(4) 3_455 14_455 ?
F3 Na2 F4 103.81(4) . 14_455 ?
F3 Na2 F4 103.81(4) 9_465 6_454 ?
F3 Na2 F4 76.19(4) 11_565 6_454 ?
F3 Na2 F4 103.81(4) 3_455 6_454 ?
F3 Na2 F4 76.19(4) . 6_454 ?
F4 Na2 F4 180.0 14_455 6_454 ?
F3 Na2 F4 103.81(4) 9_465 13_455 ?
F3 Na2 F4 76.19(4) 11_565 13_455 ?
F3 Na2 F4 103.81(4) 3_455 13_455 ?
F3 Na2 F4 76.19(4) . 13_455 ?
F4 Na2 F4 55.99(14) 14_455 13_455 ?
F4 Na2 F4 124.01(14) 6_454 13_455 ?
F3 Na2 F4 76.19(4) 9_465 5_454 ?
F3 Na2 F4 103.81(4) 11_565 5_454 ?
F3 Na2 F4 76.19(4) 3_455 5_454 ?
F3 Na2 F4 103.81(4) . 5_454 ?
F4 Na2 F4 124.01(14) 14_455 5_454 ?
F4 Na2 F4 55.99(14) 6_454 5_454 ?
F4 Na2 F4 180.0 13_455 5_454 ?
F3 Na2 Si1 149.44(7) 9_465 . ?
F3 Na2 Si1 149.44(7) 11_565 . ?
F3 Na2 Si1 30.56(7) 3_455 . ?
F3 Na2 Si1 30.56(7) . . ?
F4 Na2 Si1 90.0 14_455 . ?
F4 Na2 Si1 90.0 6_454 . ?
F4 Na2 Si1 90.0 13_455 . ?
F4 Na2 Si1 90.0 5_454 . ?
F3 Na2 Si1 30.56(7) 9_465 9_465 ?
F3 Na2 Si1 30.56(7) 11_565 9_465 ?
F3 Na2 Si1 149.44(7) 3_455 9_465 ?
F3 Na2 Si1 149.44(7) . 9_465 ?
F4 Na2 Si1 90.0 14_455 9_465 ?
F4 Na2 Si1 90.0 6_454 9_465 ?
F4 Na2 Si1 90.0 13_455 9_465 ?
F4 Na2 Si1 90.0 5_454 9_465 ?
Si1 Na2 Si1 180.0 . 9_465 ?
F3 Na2 Ta1 90.0 9_465 5_454 ?
F3 Na2 Ta1 90.0 11_565 5_454 ?
F3 Na2 Ta1 90.0 3_455 5_454 ?
F3 Na2 Ta1 90.0 . 5_454 ?
F4 Na2 Ta1 152.01(7) 14_455 5_454 ?
F4 Na2 Ta1 27.99(7) 6_454 5_454 ?
F4 Na2 Ta1 152.01(7) 13_455 5_454 ?
F4 Na2 Ta1 27.99(7) 5_454 5_454 ?
Si1 Na2 Ta1 90.0 . 5_454 ?
Si1 Na2 Ta1 90.0 9_465 5_454 ?
F3 Na2 Ta1 90.0 9_465 13_455 ?
F3 Na2 Ta1 90.0 11_565 13_455 ?
F3 Na2 Ta1 90.0 3_455 13_455 ?
F3 Na2 Ta1 90.0 . 13_455 ?
F4 Na2 Ta1 27.99(7) 14_455 13_455 ?
F4 Na2 Ta1 152.01(7) 6_454 13_455 ?
F4 Na2 Ta1 27.99(7) 13_455 13_455 ?
F4 Na2 Ta1 152.01(7) 5_454 13_455 ?
Si1 Na2 Ta1 90.0 . 13_455 ?
Si1 Na2 Ta1 90.0 9_465 13_455 ?
Ta1 Na2 Ta1 180.0 5_454 13_455 ?
Si1 F1 K2 100.97(14) . . ?
Si1 F1 K1 101.57(6) . 1_455 ?
K2 F1 K1 101.13(6) . 1_455 ?
Si1 F1 K1 101.57(6) . . ?
K2 F1 K1 101.14(6) . . ?
K1 F1 K1 143.96(12) 1_455 . ?
Ta1 F2 K1 121.46(9) . 13 ?
Ta1 F2 K2 98.97(8) . 1_655 ?
K1 F2 K2 109.27(8) 13 1_655 ?
Ta1 F2 K1 110.58(9) . . ?
K1 F2 K1 111.50(7) 13 . ?
K2 F2 K1 102.68(7) 1_655 . ?
Si1 F3 Na2 103.68(14) . . ?
Si1 F3 K1 106.99(9) . 10_455 ?
Na2 F3 K1 116.22(7) . 10_455 ?
Si1 F3 K1 106.99(9) . 1_455 ?
Na2 F3 K1 116.22(7) . 1_455 ?
K1 F3 K1 106.04(10) 10_455 1_455 ?
Ta1 F4 Na2 114.56(15) . 5_545 ?
Ta1 F4 K1 108.57(8) . 13 ?
Na2 F4 K1 106.02(7) 5_545 13 ?
Ta1 F4 K1 108.57(8) . 14_545 ?
Na2 F4 K1 106.02(7) 5_545 14_545 ?
K1 F4 K1 113.21(11) 13 14_545 ?
Si1 F5 Na1 176.49(19) . 1_455 ?
Si1 F5 K2 95.17(10) . . ?
Na1 F5 K2 87.15(7) 1_455 . ?
Si1 F5 K2 95.17(10) . 9_455 ?
Na1 F5 K2 87.15(7) 1_455 9_455 ?
K2 F5 K2 96.75(10) . 9_455 ?
Si1 F5 K1 86.41(9) . 1_455 ?
Na1 F5 K1 90.99(8) 1_455 1_455 ?
K2 F5 K1 89.58(3) . 1_455 ?
K2 F5 K1 173.30(9) 9_455 1_455 ?
Si1 F5 K1 86.41(9) . 10_455 ?
Na1 F5 K1 90.99(8) 1_455 10_455 ?
K2 F5 K1 173.30(9) . 10_455 ?
K2 F5 K1 89.58(3) 9_455 10_455 ?
K1 F5 K1 84.02(8) 1_455 10_455 ?
Ta1 F6 Na1 180.0 . . ?
Ta1 F6 K2 94.02(8) . 1_655 ?
Na1 F6 K2 85.98(8) . 1_655 ?
Ta1 F6 K2 94.03(8) . . ?
Na1 F6 K2 85.97(8) . . ?
K2 F6 K2 171.95(16) 1_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F1 1.665(3) 10 ?
Si1 F1 1.665(3) . ?
Si1 F3 1.678(3) 3_455 ?
Si1 F3 1.678(3) . ?
Si1 F5 1.702(3) . ?
Si1 F5 1.702(3) 3_455 ?
Si1 Na2 3.2076(17) . ?
Si1 K2 3.4842(16) . ?
Si1 K2 3.4842(16) 9_455 ?
Si1 K1 3.6996(8) 10_455 ?
Si1 K1 3.6996(8) 10 ?
Si1 K1 3.6996(8) 1_455 ?
Ta1 F2 1.925(2) . ?
Ta1 F2 1.925(2) 2 ?
Ta1 F2 1.925(2) 11 ?
Ta1 F2 1.925(2) 12 ?
Ta1 F4 1.932(3) 2 ?
Ta1 F4 1.932(3) . ?
Ta1 F6 2.032(4) . ?
Ta1 K2 3.6122(9) 1_655 ?
Ta1 K2 3.6122(9) . ?
Ta1 Na2 3.7442(4) 5_545 ?
Ta1 K1 4.0182(12) 2 ?
Ta1 K1 4.0182(12) . ?
K1 F2 2.728(2) 13 ?
K1 F2 2.728(2) 8_455 ?
K1 F3 2.843(2) 3_455 ?
K1 F3 2.843(2) 1_655 ?
K1 F2 2.915(2) 12 ?
K1 F2 2.915(2) . ?
K1 F1 2.9870(10) . ?
K1 F1 2.9870(10) 1_655 ?
K1 F4 3.028(2) 13 ?
K1 F4 3.028(2) 14_455 ?
K1 F5 3.393(3) 3_455 ?
K1 F5 3.393(3) 1_655 ?
K2 F1 2.760(3) . ?
K2 F1 2.760(3) 2_455 ?
K2 F2 2.772(2) 12 ?
K2 F2 2.772(2) 2 ?
K2 F2 2.772(2) 11_455 ?
K2 F2 2.772(2) 1_455 ?
K2 F6 2.8475(3) . ?
K2 F6 2.8475(3) 1_455 ?
K2 F5 2.891(2) 11 ?
K2 F5 2.891(2) 9_455 ?
K2 F5 2.891(2) . ?
K2 F5 2.891(2) 3_455 ?
Na1 F5 2.242(3) 9_455 ?
Na1 F5 2.242(3) 1_655 ?
Na1 F5 2.242(3) 11_655 ?
Na1 F5 2.242(3) 3_455 ?
Na1 F6 2.361(4) . ?
Na1 F6 2.361(4) 9 ?
Na1 K2 3.5690(9) 1_655 ?
Na1 K2 3.5690(9) 9_455 ?
Na1 K2 3.5690(9) 9 ?
Na1 K1 4.0991(12) 9 ?
Na1 K1 4.0991(12) 10 ?
Na2 F3 2.365(3) 9_465 ?
Na2 F3 2.365(3) 11_565 ?
Na2 F3 2.365(3) 3_455 ?
Na2 F3 2.365(3) . ?
Na2 F4 2.503(3) 14_455 ?
Na2 F4 2.503(3) 6_454 ?
Na2 F4 2.503(3) 13_455 ?
Na2 F4 2.503(3) 5_454 ?
Na2 Si1 3.2077(17) 9_465 ?
Na2 Ta1 3.7442(4) 5_454 ?
Na2 Ta1 3.7442(4) 13_455 ?
F1 K1 2.9870(10) 1_455 ?
F2 K1 2.729(2) 13 ?
F2 K2 2.772(2) 1_655 ?
F3 K1 2.843(2) 10_455 ?
F3 K1 2.843(2) 1_455 ?
F4 Na2 2.503(3) 5_545 ?
F4 K1 3.028(2) 13 ?
F4 K1 3.028(2) 14_545 ?
F5 Na1 2.242(3) 1_455 ?
F5 K2 2.891(2) 9_455 ?
F5 K1 3.393(3) 1_455 ?
F5 K1 3.393(3) 10_455 ?
F6 K2 2.8475(3) 1_655 ?
