# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

#=======================================================================
data_global

_audit_update_record
;
2015-01-20 # Formatted by publCIF

;
_publcif_datablock.id '{2a53d1a0-df4d-4d3b-9a96-c9a2db1cf376}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 03/11/2014'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
?
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
?
_journal_coden_ASTM                      ?
_journal_name_full                       ?
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
?
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  ?
_publ_requested_category                 ?

_publ_contact_letter
?

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Title (type here to add)
;

_publ_section_title_footnote
.
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add)
;

_publ_section_introduction
?
_publ_section_experimental
?
_publ_section_exptl_solution
?
_publ_section_discussion
?
_publ_section_acknowledgements
;
(type here to add)
;

_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2014). Z. Kristallogr.
229(5), 345--352.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods #and
Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst,
(2003). 36, 1103.

# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, #G.L.,
Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and
refinement, #J.Appl.Cryst. (2012). 45, 357-361

# enable this reference if bond valences were calculated #Brown, I. D. (1996).
J. Appl. Cryst. 29, 479--480.

# enable this reference if X-SHAPE wase used for crystal shape
refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
Acta Cryst. A39, 876--881.
;
_publ_section_figure_captions
;

;

_publ_section_table_legends
?

#=======================================================================
data_I
_publcif_datablock.id '{440c7ef7-74ba-4abb-8fd6-eb8b744d504a}'

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'B2 K1 O6 Sb1'
_chemical_formula_weight                 278.5
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_space_group_ssg_name                    'Pmn21(0\b0)s00'

loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4
 2   -x1+1/2,-x2,x3+1/2,-x4+1/2
 3   x1+1/2,-x2,x3+1/2,-x4
 4   -x1,x2,x3,x4+1/2

_cell_length_a                           7.1133(5)
_cell_length_b                           3.6883(10)
_cell_length_c                           9.4096(14)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             246.87(8)


_cell_modulation_dimension               1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  0.000000  0.416667  0.000000

_jana_cell_commen_supercell_matrix_1_1   1
_jana_cell_commen_supercell_matrix_1_2   0
_jana_cell_commen_supercell_matrix_1_3   0
_jana_cell_commen_supercell_matrix_2_1   0
_jana_cell_commen_supercell_matrix_2_2   12
_jana_cell_commen_supercell_matrix_2_3   0
_jana_cell_commen_supercell_matrix_3_1   0
_jana_cell_commen_supercell_matrix_3_2   0
_jana_cell_commen_supercell_matrix_3_3   1
_jana_cell_commen_t_section_1            0

_cell_formula_units_Z                    2

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_special_details
?

_exptl_crystal_density_diffrn            3.7461
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     256

_exptl_absorpt_coefficient_mu            6.382
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    6528
_diffrn_reflns_theta_min                 3.59
_diffrn_reflns_theta_max                 28.27
_diffrn_reflns_theta_full                28.27
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0422
_diffrn_reflns_av_unetI/netI             0.034
_diffrn_reflns_limit_h_min               -9
_diffrn_reflns_limit_h_max               9
_diffrn_reflns_limit_k_min               -5
_diffrn_reflns_limit_k_max               5
_diffrn_reflns_limit_l_min               -12
_diffrn_reflns_limit_l_max               12
_diffrn_reflns_limit_index_m_1_min       -1
_diffrn_reflns_limit_index_m_1_max       1
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  x-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
?

_reflns_number_total                     1794
_reflns_number_gt                        1419
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0358
_refine_ls_wR_factor_gt                  0.0489
_refine_ls_R_factor_all                  0.0483
_refine_ls_wR_factor_ref                 0.0532
_refine_ls_goodness_of_fit_ref           1.14
_refine_ls_goodness_of_fit_gt            1.18
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1794
_refine_ls_number_parameters             121
_refine_ls_number_restraints             2
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0009F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0068
_refine_ls_shift/su_mean                 0.0006
_refine_diff_density_max                 0.78
_refine_diff_density_min                 -1.05
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               40(60)
_refine_ls_abs_structure_details
;  843 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 B    0.0013  0.0007
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 K    0.2009  0.2494
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Sb  -0.5866  1.5461
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
B1 . O4 . 1.357 0.03
B1 . O4 4_7555 1.357 0.03

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Sb1 Sb 0.5 0.94763(11) 0.00219(7) Uani 0.0062(2) 2 1 d . . .
  K1 K 1 0.4849(6) -0.0888(3) Uani 0.0245(7) 2 1 d . . .
  O1 O 0.4320(13) 1.448(2) 0.0222(17) Uani 0.019(3) 4 0.5 d . . .
  O2 O 0.6939(9) 0.9561(18) -0.1438(7) Uani 0.0276(19) 4 1 d . . .
  O3 O 0.6911(8) 0.9338(16) 0.1320(7) Uani 0.0043(15) 4 1 d . . .
  O4 O 0.9437(7) 0.952(3) 0.1567(10) Uani 0.015(2) 4 0.5 d . . .
  B1 B 0.8307(11) 0.982(2) 0.2179(8) Uani 0.011(3) 4 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


loop_
 _atom_site_Fourier_wave_vector_seq_id
 _jana_atom_site_Fourier_wave_vector_q1_coeff
    1    1
    2    2
    3    3

loop_
 _jana_atom_site_crenel_ortho_func_id
 _jana_atom_site_crenel_ortho_func_c
 _jana_atom_site_crenel_ortho_func_w
 _jana_atom_site_crenel_ortho_func_eps
 ? ? ? ?

loop_
_jana_atom_site_occ_Fourier_absolute_site_label
_jana_atom_site_occ_Fourier_absolute
 ? ?

loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
 ? ? ? ?

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
 ? ? ? ?

loop_
 _atom_site_occ_special_func_atom_site_label
 _atom_site_occ_special_func_crenel_c
 _atom_site_occ_special_func_crenel_w
 O1  0.833  0.5
 O4  0.6947  0.5

loop_
 _atom_site_displace_Fourier_atom_site_label
 _atom_site_displace_Fourier_axis
 _atom_site_displace_Fourier_wave_vector_seq_id
 _atom_site_displace_Fourier_param_cos
 _atom_site_displace_Fourier_param_sin
 Sb1  x  1    -0.00359(8)       0.02605(8)
 Sb1  y  1     0                0
 Sb1  z  1     0                0
 Sb1  x  2     0                0
 Sb1  y  2    -0.0003(5)       -0.0012(5)
 Sb1  z  2     0.0052(8)        0.0103(4)
 K1   x  1     0.0139(4)       -0.0279(4)
 K1   y  1     0                0
 K1   z  1     0                0
 O2   x  1    -0.0156(10)      -0.0195(9)
 O2   y  1    -0.071(3)        -0.047(2)
 O2   z  1    -0.0077(8)       -0.0407(8)
 O2   x  2     0.0013(18)      -0.0068(18)
 O2   y  2    -0.008(4)         0.023(4)
 O2   z  2     0.0010(12)       0.0032(12)
 O3   x  1     0.0087(12)       0.0969(9)
 O3   y  1    -0.129(3)        -0.046(2)
 O3   z  1    -0.0082(11)      -0.0592(8)
 O3   x  2     0.0197(16)      -0.0069(11)
 O3   y  2     0.021(3)        -0.015(3)
 O3   z  2    -0.0151(11)       0.0064(10)
 O3   x  3     0.0175(15)       0.0179(14)
 O3   y  3     0.009(4)         0.045(3)
 O3   z  3    -0.0070(14)      -0.0157(13)
 B1   x  1     0.003(2)         0.0675(14)
 B1   y  1    -0.056(3)        -0.006(3)
 B1   z  1    -0.0035(13)      -0.0314(11)
 B1   x  2     0.003(2)        -0.0014(17)
 B1   y  2     0.010(5)         0.004(4)
 B1   z  2     0.0023(16)      -0.0022(16)

loop_
 _jana_atom_site_displace_Legendre_atom_site_label
 _jana_atom_site_displace_Legendre_axis
 _jana_atom_site_displace_Legendre_param_order
 _jana_atom_site_displace_Legendre_param_coeff
 O1   x  1     0.007(2)
 O1   y  1     0.004(4)
 O1   z  1     0.006(3)
 O1   x  2     0.061(4)
 O1   y  2    -0.016(10)
 O1   z  2     0.063(5)
 O4   x  1    -0.020(2)
 O4   y  1     0.014(5)
 O4   z  1    -0.0052(17)
 O4   x  2     0.050(2)
 O4   y  2     0.012(13)
 O4   z  2    -0.005(4)

loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
 ? ? ? ? ? ?

loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_U_Legendre_atom_site_label
_jana_atom_site_U_Legendre_tens_elem
_jana_atom_site_U_Legendre_param_order
_jana_atom_site_U_Legendre_param_coeff
 ? ? ? ?

loop_
_jana_atom_site_U_crenel_ortho_atom_site_label
_jana_atom_site_U_crenel_ortho_tens_elem
_jana_atom_site_U_crenel_ortho_id
_jana_atom_site_U_crenel_ortho_param_order
_jana_atom_site_U_crenel_ortho_param_coeff
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_C_Fourier_atom_site_label
_jana_atom_site_ADP_C_Fourier_tens_elem
_jana_atom_site_ADP_C_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_C_Fourier_param_cos
_jana_atom_site_ADP_C_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_Fourier_atom_site_label
_jana_atom_site_ADP_D_Fourier_tens_elem
_jana_atom_site_ADP_D_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_D_Fourier_param_cos
_jana_atom_site_ADP_D_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_Fourier_atom_site_label
_jana_atom_site_ADP_E_Fourier_tens_elem
_jana_atom_site_ADP_E_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_E_Fourier_param_cos
_jana_atom_site_ADP_E_Fourier_param_sin
 ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_Fourier_atom_site_label
_jana_atom_site_ADP_F_Fourier_tens_elem
_jana_atom_site_ADP_F_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_F_Fourier_param_cos
_jana_atom_site_ADP_F_Fourier_param_sin
 ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_ssg_symmetry_1
 _geom_bond_site_ssg_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
  Sb1 O1 . 1_5455 1.96(3) 1.91(4) 2.03(4) ?
  Sb1 O1 . . 1.94(3) 1.91(4) 1.98(4) ?
  Sb1 O1 . 4_6455 1.96(3) 1.91(4) 2.03(4) ?
  Sb1 O1 . 4_6555 1.94(3) 1.91(4) 1.98(4) ?
  Sb1 O2 . . 1.99(2) 1.94(2) 2.06(2) ?
  Sb1 O2 . 4_6555 1.99(2) 1.94(2) 2.06(2) ?
  Sb1 O3 . . 1.96(3) 1.82(3) 2.06(3) ?
  Sb1 O3 . 4_6555 1.96(3) 1.82(3) 2.06(3) ?
  K1 O1 . 1_6455 3.11(3) 2.76(3) 3.60(3) ?
  K1 O1 . 4_6455 3.11(3) 2.76(3) 3.60(3) ?
  K1 O2 . 1_5455 2.99(2) 2.76(2) 3.19(2) ?
  K1 O2 . . 2.87(2) 2.72(2) 3.10(2) ?
  K1 O2 . 4_7455 2.99(2) 2.76(2) 3.19(2) ?
  K1 O2 . 4_7555 2.87(2) 2.72(2) 3.10(2) ?
  K1 O3 . 1_5455 3.70(3) 2.71(3) 4.46(3) ?
  K1 O3 . . 3.48(3) 2.77(3) 4.33(3) ?
  K1 O3 . 2_6645 3.38(3) 2.73(3) 4.17(3) ?
  K1 O3 . 2_6745 3.70(3) 2.84(3) 4.36(3) ?
  K1 O3 . 3_5645 3.38(3) 2.73(3) 4.17(3) ?
  K1 O3 . 3_5745 3.70(3) 2.84(3) 4.36(3) ?
  K1 O3 . 4_7455 3.70(3) 2.71(3) 4.46(3) ?
  K1 O3 . 4_7555 3.48(3) 2.77(3) 4.33(3) ?
  K1 O4 . 1_5455 3.09(3) 2.96(4) 3.16(4) ?
  K1 O4 . . 2.91(3) 2.89(4) 2.94(4) ?
  K1 O4 . 4_7455 3.09(3) 2.96(4) 3.16(4) ?
  K1 O4 . 4_7555 2.91(3) 2.89(4) 2.94(4) ?
  B1 O2 . 2_6755 1.37(3) 1.27(4) 1.43(4) ?
  B1 O3 . . 1.36(4) 1.25(4) 1.44(4) ?
  B1 O4 . . 1.36(4) 1.32(4) 1.40(4) ?
  B1 O4 . 4_7555 1.37(3) 1.36(4) 1.41(4) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_ssg_symmetry_1
 _geom_angle_site_ssg_symmetry_2
 _geom_angle_site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_ssg_symmetry_1
 _geom_torsion_site_ssg_symmetry_2
 _geom_torsion_site_ssg_symmetry_3
 _geom_torsion_site_ssg_symmetry_4
 _geom_torsion_av
 _geom_torsion_min
 _geom_torsion_max
 ? ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{2a53d1a0-df4d-4d3b-9a96-c9a2db1cf376}' ? ? ?
'{440c7ef7-74ba-4abb-8fd6-eb8b744d504a}' y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{2a53d1a0-df4d-4d3b-9a96-c9a2db1cf376}" "_publcif_info_datablock.publ_exptl"
loop_
_publcif_info_cif.paper_type
 ?

