#------------------------------------------------------------------------------
#$Date: 2021-04-28 10:38:16 +0300 (Wed, 28 Apr 2021) $
#$Revision: 264623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562188.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_1562188
loop_
_publ_author_name
'Moetakef, Pouya'
'Larson, Amber M.'
'Hodges, Brenna C.'
'Zavalij, Peter'
'Gaskell, Karen J.'
'Piccoli, Philip M.'
'Rodriguez, Efrain E.'
_publ_section_title
;
 Synthesis and crystal chemistry of microporous titanates K (Ti,M)8O16
 where M=Sc--Ni
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               53
_journal_paper_doi               10.1016/j.jssc.2014.08.012
_journal_volume                  220
_journal_year                    2014
_chemical_formula_moiety         'O16 Sc1.51 Ti6.49, K1.51'
_chemical_formula_sum            'K1.51 O16 Sc1.51 Ti6.49'
_chemical_formula_weight         693.80
_chemical_name_common            'Potassium Titanium Scandium Oxide'
_chemical_name_systematic
;
Potassium Titanium Scandium Oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.244(2)
_cell_length_b                   10.244(2)
_cell_length_c                   3.0077(7)
_cell_measurement_reflns_used    619
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      2.8
_cell_volume                     315.63(11)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0938535
_diffrn_orient_matrix_UB_12      -0.0065144
_diffrn_orient_matrix_UB_13      0.0879788
_diffrn_orient_matrix_UB_21      0.0025523
_diffrn_orient_matrix_UB_22      0.0963652
_diffrn_orient_matrix_UB_23      0.0514084
_diffrn_orient_matrix_UB_31      -0.0265187
_diffrn_orient_matrix_UB_32      -0.0138397
_diffrn_orient_matrix_UB_33      0.3162948
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1335
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         31.464
_diffrn_reflns_theta_min         2.812
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.238
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             331.2
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         309
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0191
_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)+(0.0100P)²+1.5950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0443
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                282
_reflns_number_total             309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2014-220-45-2.cif
_cod_data_source_block           2538
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        315.63(17)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               1562188
_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.
;
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.902
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
K1 K 0.5000 0.5000 0.225(3) 0.0212(17) Uani 0.239(7) 4 d S TU P . .
K2 K 0.5000 0.5000 0.0000 0.026(2) Uani 0.260(13) 8 d S TU P . .
K3 K 0.5000 0.5000 0.5000 0.026(2) Uani 0.018(6) 8 d S T P . .
Ti1 Ti 0.16687(4) 0.35033(4) 0.0000 0.00581(12) Uani 0.8110(19) 2 d S T P . .
Sc1 Sc 0.16687(4) 0.35033(4) 0.0000 0.00581(12) Uani 0.1890(19) 2 d S T P . .
O1 O 0.16572(16) 0.54058(17) 0.0000 0.0092(4) Uani 1 2 d S T P . .
O2 O 0.29399(16) 0.34420(16) 0.5000 0.0062(3) Uani 1 2 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
O O 0.0106 0.0060 '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'
Ti Ti 0.2776 0.4457 '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
K2 K1 K3 180.0 . .
K2 K1 K1 0.000(2) . 9_665
K3 K1 K1 180.0 . 9_665
K2 K1 K1 180.0 . 9_666
K3 K1 K1 0.000(2) . 9_666
K1 K1 K1 180.0 9_665 9_666
K2 K1 K3 0.0 . 1_554
K3 K1 K3 180.0 . 1_554
K1 K1 K3 0.000(2) 9_665 1_554
K1 K1 K3 180.0 9_666 1_554
K2 K1 K2 180.0 . 1_556
K3 K1 K2 0.0 . 1_556
K1 K1 K2 180.0 9_665 1_556
K1 K1 K2 0.000(3) 9_666 1_556
K3 K1 K2 180.0 1_554 1_556
K2 K1 O2 107.38(17) . .
K3 K1 O2 72.62(17) . .
K1 K1 O2 107.38(18) 9_665 .
K1 K1 O2 72.62(17) 9_666 .
K3 K1 O2 107.38(17) 1_554 .
K2 K1 O2 72.62(17) 1_556 .
K2 K1 O2 107.38(17) . 9_666
K3 K1 O2 72.62(17) . 9_666
K1 K1 O2 107.38(17) 9_665 9_666
K1 K1 O2 72.62(18) 9_666 9_666
K3 K1 O2 107.38(17) 1_554 9_666
K2 K1 O2 72.62(17) 1_556 9_666
O2 K1 O2 145.2(3) . 9_666
K2 K1 O2 107.38(17) . 11_566
K3 K1 O2 72.62(17) . 11_566
K1 K1 O2 107.38(17) 9_665 11_566
K1 K1 O2 72.62(17) 9_666 11_566
K3 K1 O2 107.38(17) 1_554 11_566
K2 K1 O2 72.62(17) 1_556 11_566
O2 K1 O2 84.88(10) . 11_566
O2 K1 O2 84.88(10) 9_666 11_566
K2 K1 O2 107.38(17) . 3_655
K3 K1 O2 72.62(17) . 3_655
K1 K1 O2 107.38(17) 9_665 3_655
K1 K1 O2 72.62(17) 9_666 3_655
K3 K1 O2 107.38(17) 1_554 3_655
K2 K1 O2 72.62(17) 1_556 3_655
O2 K1 O2 84.88(10) . 3_655
O2 K1 O2 84.88(10) 9_666 3_655
O2 K1 O2 145.2(3) 11_566 3_655
K2 K1 K1 0.000(4) . 1_554
K3 K1 K1 180.0 . 1_554
K1 K1 K1 0.000(1) 9_665 1_554
K1 K1 K1 180.0 9_666 1_554
K3 K1 K1 0.000(1) 1_554 1_554
K2 K1 K1 180.0 1_556 1_554
O2 K1 K1 107.38(17) . 1_554
O2 K1 K1 107.38(17) 9_666 1_554
O2 K1 K1 107.38(17) 11_566 1_554
O2 K1 K1 107.38(17) 3_655 1_554
K2 K1 K1 180.0 . 1_556
K3 K1 K1 0.000(3) . 1_556
K1 K1 K1 180.0 9_665 1_556
K1 K1 K1 0.000(2) 9_666 1_556
K3 K1 K1 180.0 1_554 1_556
K2 K1 K1 0.0 1_556 1_556
O2 K1 K1 72.62(17) . 1_556
O2 K1 K1 72.62(17) 9_666 1_556
O2 K1 K1 72.62(17) 11_566 1_556
O2 K1 K1 72.62(17) 3_655 1_556
K1 K1 K1 180.0 1_554 1_556
K1 K2 K1 180.0 . 9_665
K1 K2 K3 180.0 . 1_554
K1 K2 K3 0.000(4) 9_665 1_554
K1 K2 K3 0.000(5) . .
K1 K2 K3 180.0 9_665 .
K3 K2 K3 180.0 1_554 .
K1 K2 K1 0.000(2) . 9_666
K1 K2 K1 180.000(10) 9_665 9_666
K3 K2 K1 180.0 1_554 9_666
K3 K2 K1 0.000(1) . 9_666
K1 K2 K1 180.000(10) . 1_554
K1 K2 K1 0.000(1) 9_665 1_554
K3 K2 K1 0.000(1) 1_554 1_554
K3 K2 K1 180.0 . 1_554
K1 K2 K1 180.0 9_666 1_554
K1 K2 K2 0.000(5) . 1_556
K1 K2 K2 180.0 9_665 1_556
K3 K2 K2 180.0 1_554 1_556
K3 K2 K2 0.0 . 1_556
K1 K2 K2 0.000(2) 9_666 1_556
K1 K2 K2 180.0 1_554 1_556
K1 K2 K2 180.0 . 1_554
K1 K2 K2 0.000(4) 9_665 1_554
K3 K2 K2 0.0 1_554 1_554
K3 K2 K2 180.0 . 1_554
K1 K2 K2 180.0 9_666 1_554
K1 K2 K2 0.000(1) 1_554 1_554
K2 K2 K2 180.0 1_556 1_554
K1 K2 O2 60.388(18) . .
K1 K2 O2 119.612(18) 9_665 .
K3 K2 O2 119.612(17) 1_554 .
K3 K2 O2 60.388(17) . .
K1 K2 O2 60.388(17) 9_666 .
K1 K2 O2 119.612(17) 1_554 .
K2 K2 O2 60.388(17) 1_556 .
K2 K2 O2 119.612(17) 1_554 .
K1 K2 O2 60.388(18) . 9_666
K1 K2 O2 119.612(18) 9_665 9_666
K3 K2 O2 119.612(17) 1_554 9_666
K3 K2 O2 60.388(17) . 9_666
K1 K2 O2 60.388(17) 9_666 9_666
K1 K2 O2 119.612(17) 1_554 9_666
K2 K2 O2 60.388(17) 1_556 9_666
K2 K2 O2 119.612(17) 1_554 9_666
O2 K2 O2 120.78(3) . 9_666
K1 K2 O2 119.612(18) . 1_554
K1 K2 O2 60.388(18) 9_665 1_554
K3 K2 O2 60.388(17) 1_554 1_554
K3 K2 O2 119.612(17) . 1_554
K1 K2 O2 119.612(17) 9_666 1_554
K1 K2 O2 60.388(17) 1_554 1_554
K2 K2 O2 119.612(17) 1_556 1_554
K2 K2 O2 60.388(17) 1_554 1_554
O2 K2 O2 59.22(3) . 1_554
O2 K2 O2 180.0 9_666 1_554
K1 K2 O2 60.388(17) . 11_566
K1 K2 O2 119.612(17) 9_665 11_566
K3 K2 O2 119.612(17) 1_554 11_566
K3 K2 O2 60.388(17) . 11_566
K1 K2 O2 60.388(17) 9_666 11_566
K1 K2 O2 119.612(18) 1_554 11_566
K2 K2 O2 60.388(17) 1_556 11_566
K2 K2 O2 119.612(17) 1_554 11_566
O2 K2 O2 75.867(15) . 11_566
O2 K2 O2 75.867(15) 9_666 11_566
O2 K2 O2 104.133(15) 1_554 11_566
K1 K3 K1 180.0 9_666 .
K1 K3 K2 0.000(5) 9_666 1_556
K1 K3 K2 180.0 . 1_556
K1 K3 K2 180.0 9_666 .
K1 K3 K2 0.000(4) . .
K2 K3 K2 180.0 1_556 .
K1 K3 K1 180.000(12) 9_666 9_665
K1 K3 K1 0.000(1) . 9_665
K2 K3 K1 180.0 1_556 9_665
K2 K3 K1 0.000(1) . 9_665
K1 K3 K1 0.000(2) 9_666 1_556
K1 K3 K1 180.000(10) . 1_556
K2 K3 K1 0.000(1) 1_556 1_556
K2 K3 K1 180.0 . 1_556
K1 K3 K1 180.0 9_665 1_556
K1 K3 O2 90.000(4) 9_666 .
K1 K3 O2 90.000(4) . .
K2 K3 O2 90.0 1_556 .
K2 K3 O2 90.0 . .
K1 K3 O2 90.000(1) 9_665 .
K1 K3 O2 90.000(2) 1_556 .
K1 K3 O2 90.000(4) 9_666 9_666
K1 K3 O2 90.000(4) . 9_666
K2 K3 O2 90.0 1_556 9_666
K2 K3 O2 90.0 . 9_666
K1 K3 O2 90.000(1) 9_665 9_666
K1 K3 O2 90.000(2) 1_556 9_666
O2 K3 O2 180.0 . 9_666
K1 K3 O2 90.000(2) 9_666 11_566
K1 K3 O2 90.000(2) . 11_566
K2 K3 O2 90.0 1_556 11_566
K2 K3 O2 90.0 . 11_566
K1 K3 O2 90.000(1) 9_665 11_566
K1 K3 O2 90.000(1) 1_556 11_566
O2 K3 O2 90.0 . 11_566
O2 K3 O2 90.0 9_666 11_566
K1 K3 O2 90.000(2) 9_666 3_655
K1 K3 O2 90.000(2) . 3_655
K2 K3 O2 90.0 1_556 3_655
K2 K3 O2 90.0 . 3_655
K1 K3 O2 90.000(1) 9_665 3_655
K1 K3 O2 90.000(1) 1_556 3_655
O2 K3 O2 90.000(1) . 3_655
O2 K3 O2 90.0 9_666 3_655
O2 K3 O2 180.0 11_566 3_655
K1 K3 K3 0.000(5) 9_666 1_556
K1 K3 K3 180.0 . 1_556
K2 K3 K3 0.0 1_556 1_556
K2 K3 K3 180.0 . 1_556
K1 K3 K3 180.0 9_665 1_556
K1 K3 K3 0.000(3) 1_556 1_556
O2 K3 K3 90.0 . 1_556
O2 K3 K3 90.0 9_666 1_556
O2 K3 K3 90.0 11_566 1_556
O2 K3 K3 90.0 3_655 1_556
K1 K3 K3 180.0 9_666 1_554
K1 K3 K3 0.000(4) . 1_554
K2 K3 K3 180.0 1_556 1_554
K2 K3 K3 0.0 . 1_554
K1 K3 K3 0.000(1) 9_665 1_554
K1 K3 K3 180.0 1_556 1_554
O2 K3 K3 90.0 . 1_554
O2 K3 K3 90.0 9_666 1_554
O2 K3 K3 90.0 11_566 1_554
O2 K3 K3 90.0 3_655 1_554
K3 K3 K3 180.0 1_556 1_554
O1 Ti1 O2 92.03(6) . .
O1 Ti1 O2 92.03(6) . 1_554
O2 Ti1 O2 98.15(8) . 1_554
O1 Ti1 O1 94.51(8) . 15_454
O2 Ti1 O1 173.45(7) . 15_454
O2 Ti1 O1 81.48(6) 1_554 15_454
O1 Ti1 O1 94.51(8) . 15_455
O2 Ti1 O1 81.48(6) . 15_455
O2 Ti1 O1 173.45(7) 1_554 15_455
O1 Ti1 O1 98.14(8) 15_454 15_455
O1 Ti1 O2 168.97(7) . 13
O2 Ti1 O2 80.80(6) . 13
O2 Ti1 O2 80.79(6) 1_554 13
O1 Ti1 O2 92.71(6) 15_454 13
O1 Ti1 O2 92.71(6) 15_455 13
O1 Ti1 Sc1 90.0 . 1_556
O2 Ti1 Sc1 40.92(4) . 1_556
O2 Ti1 Sc1 139.08(4) 1_554 1_556
O1 Ti1 Sc1 139.07(4) 15_454 1_556
O1 Ti1 Sc1 40.93(4) 15_455 1_556
O2 Ti1 Sc1 90.0 13 1_556
O1 Ti1 Sc1 90.0 . 1_554
O2 Ti1 Sc1 139.08(4) . 1_554
O2 Ti1 Sc1 40.92(4) 1_554 1_554
O1 Ti1 Sc1 40.93(4) 15_454 1_554
O1 Ti1 Sc1 139.07(4) 15_455 1_554
O2 Ti1 Sc1 90.0 13 1_554
Sc1 Ti1 Sc1 180.0 1_556 1_554
O1 Ti1 Ti1 90.0 . 1_556
O2 Ti1 Ti1 40.92(4) . 1_556
O2 Ti1 Ti1 139.08(4) 1_554 1_556
O1 Ti1 Ti1 139.07(4) 15_454 1_556
O1 Ti1 Ti1 40.93(4) 15_455 1_556
O2 Ti1 Ti1 90.0 13 1_556
Sc1 Ti1 Ti1 0.00(2) 1_556 1_556
Sc1 Ti1 Ti1 180.0 1_554 1_556
O1 Ti1 Ti1 90.0 . 1_554
O2 Ti1 Ti1 139.08(4) . 1_554
O2 Ti1 Ti1 40.92(4) 1_554 1_554
O1 Ti1 Ti1 40.93(4) 15_454 1_554
O1 Ti1 Ti1 139.07(4) 15_455 1_554
O2 Ti1 Ti1 90.0 13 1_554
Sc1 Ti1 Ti1 180.0 1_556 1_554
Sc1 Ti1 Ti1 0.000(16) 1_554 1_554
Ti1 Ti1 Ti1 180.0 1_556 1_554
O1 Ti1 Sc1 132.39(4) . 13_554
O2 Ti1 Sc1 89.20(5) . 13_554
O2 Ti1 Sc1 40.91(5) 1_554 13_554
O1 Ti1 Sc1 86.28(5) 15_454 13_554
O1 Ti1 Sc1 132.59(5) 15_455 13_554
O2 Ti1 Sc1 39.88(3) 13 13_554
Sc1 Ti1 Sc1 119.395(11) 1_556 13_554
Sc1 Ti1 Sc1 60.605(11) 1_554 13_554
Ti1 Ti1 Sc1 119.395(11) 1_556 13_554
Ti1 Ti1 Sc1 60.605(11) 1_554 13_554
O1 Ti1 Ti1 132.39(4) . 13_554
O2 Ti1 Ti1 89.20(5) . 13_554
O2 Ti1 Ti1 40.91(5) 1_554 13_554
O1 Ti1 Ti1 86.28(5) 15_454 13_554
O1 Ti1 Ti1 132.59(5) 15_455 13_554
O2 Ti1 Ti1 39.88(3) 13 13_554
Sc1 Ti1 Ti1 119.395(11) 1_556 13_554
Sc1 Ti1 Ti1 60.605(11) 1_554 13_554
Ti1 Ti1 Ti1 119.395(11) 1_556 13_554
Ti1 Ti1 Ti1 60.605(11) 1_554 13_554
Sc1 Ti1 Ti1 0.000(12) 13_554 13_554
Ti1 O1 Sc1 130.57(4) . 7
Ti1 O1 Ti1 130.57(4) . 7
Sc1 O1 Ti1 0.00(2) 7 7
Ti1 O1 Ti1 130.57(4) . 7_554
Sc1 O1 Ti1 98.14(8) 7 7_554
Ti1 O1 Ti1 98.14(8) 7 7_554
Ti1 O1 Sc1 130.57(4) . 7_554
Sc1 O1 Sc1 98.14(8) 7 7_554
Ti1 O1 Sc1 98.14(8) 7 7_554
Ti1 O1 Sc1 0.00(3) 7_554 7_554
Sc1 O2 Ti1 0.00(3) 1_556 1_556
Sc1 O2 Ti1 98.15(8) 1_556 .
Ti1 O2 Ti1 98.15(8) 1_556 .
Sc1 O2 Sc1 99.20(6) 1_556 13
Ti1 O2 Sc1 99.20(6) 1_556 13
Ti1 O2 Sc1 99.20(6) . 13
Sc1 O2 Ti1 99.20(6) 1_556 13
Ti1 O2 Ti1 99.20(6) 1_556 13
Ti1 O2 Ti1 99.20(6) . 13
Sc1 O2 Ti1 0.000(5) 13 13
Sc1 O2 K3 120.19(5) 1_556 .
Ti1 O2 K3 120.19(5) 1_556 .
Ti1 O2 K3 120.19(5) . .
Sc1 O2 K3 115.72(7) 13 .
Ti1 O2 K3 115.72(7) 13 .
Sc1 O2 K1 104.73(16) 1_556 9_666
Ti1 O2 K1 104.73(16) 1_556 9_666
Ti1 O2 K1 134.88(15) . 9_666
Sc1 O2 K1 114.47(7) 13 9_666
Ti1 O2 K1 114.47(7) 13 9_666
K3 O2 K1 17.38(17) . 9_666
Sc1 O2 K1 134.88(15) 1_556 .
Ti1 O2 K1 134.88(15) 1_556 .
Ti1 O2 K1 104.73(16) . .
Sc1 O2 K1 114.47(7) 13 .
Ti1 O2 K1 114.47(7) 13 .
K3 O2 K1 17.38(17) . .
K1 O2 K1 34.8(3) 9_666 .
Sc1 O2 K2 93.66(3) 1_556 1_556
Ti1 O2 K2 93.66(3) 1_556 1_556
Ti1 O2 K2 144.15(7) . 1_556
Sc1 O2 K2 112.17(6) 13 1_556
Ti1 O2 K2 112.17(6) 13 1_556
K3 O2 K2 29.612(17) . 1_556
K1 O2 K2 12.23(17) 9_666 1_556
K1 O2 K2 46.99(17) . 1_556
Sc1 O2 K2 144.15(7) 1_556 .
Ti1 O2 K2 144.15(7) 1_556 .
Ti1 O2 K2 93.66(3) . .
Sc1 O2 K2 112.17(6) 13 .
Ti1 O2 K2 112.17(6) 13 .
K3 O2 K2 29.612(17) . .
K1 O2 K2 46.99(18) 9_666 .
K1 O2 K2 12.23(17) . .
K2 O2 K2 59.23(3) 1_556 .
Sc1 O2 K1 84.70(11) 1_556 1_556
Ti1 O2 K1 84.70(11) 1_556 1_556
Ti1 O2 K1 150.29(9) . 1_556
Sc1 O2 K1 109.57(6) 13 1_556
Ti1 O2 K1 109.57(6) 13 1_556
K3 O2 K1 39.48(12) . 1_556
K1 O2 K1 22.1(3) 9_666 1_556
K1 O2 K1 56.86(7) . 1_556
K2 O2 K1 9.87(11) 1_556 1_556
K2 O2 K1 69.09(12) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 K2 0.676(9) .
K1 K3 0.828(9) .
K1 K1 1.352(18) 9_665
K1 K1 1.656(18) 9_666
K1 K3 2.180(9) 1_554
K1 K2 2.332(9) 1_556
K1 O2 2.772(3) .
K1 O2 2.772(3) 9_666
K1 O2 2.772(3) 11_566
K1 O2 2.772(3) 3_655
K1 K1 3.0077(7) 1_554
K1 K1 3.0077(7) 1_556
K2 K1 0.676(9) 9_665
K2 K3 1.5038(4) 1_554
K2 K3 1.5038(4) .
K2 K1 2.332(9) 9_666
K2 K1 2.332(9) 1_554
K2 K2 3.0077(7) 1_556
K2 K2 3.0077(7) 1_554
K2 O2 3.0434(15) .
K2 O2 3.0434(15) 9_666
K2 O2 3.0434(15) 1_554
K2 O2 3.0434(15) 11_566
K3 K1 0.828(9) 9_666
K3 K2 1.5038(4) 1_556
K3 K1 2.180(9) 9_665
K3 K1 2.180(9) 1_556
K3 O2 2.6459(17) .
K3 O2 2.6459(18) 9_666
K3 O2 2.6459(17) 11_566
K3 O2 2.6459(17) 3_655
K3 K3 3.0077(7) 1_556
K3 K3 3.0077(7) 1_554
Ti1 O1 1.9490(18) .
Ti1 O2 1.9903(12) .
Ti1 O2 1.9903(12) 1_554
Ti1 O1 1.9905(12) 15_454
Ti1 O1 1.9905(12) 15_455
Ti1 O2 2.0327(17) 13
Ti1 Sc1 3.0077(7) 1_556
Ti1 Sc1 3.0077(7) 1_554
Ti1 Ti1 3.0077(7) 1_556
Ti1 Ti1 3.0077(7) 1_554
Ti1 Sc1 3.0639(9) 13_554
Ti1 Ti1 3.0639(9) 13_554
O1 Sc1 1.9905(12) 7
O1 Ti1 1.9905(12) 7
O1 Ti1 1.9905(12) 7_554
O1 Sc1 1.9905(12) 7_554
O2 Sc1 1.9903(12) 1_556
O2 Ti1 1.9903(12) 1_556
O2 Sc1 2.0327(17) 13
O2 Ti1 2.0327(17) 13
O2 K1 2.772(3) 9_666
O2 K2 3.0434(15) 1_556
O2 K1 3.428(6) 1_556
