# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(Az)3Bi2Cl9
_database_code_depnum_ccdc_archive 'CCDC 2333115'
loop_
_audit_author_name
_audit_author_address
'Bernd Marler'
;Ruhr University Bochum 
Germany
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C16.56 Bi2 Cl9'
_chemical_formula_sum            'C16.56 Bi2 Cl9'
_chemical_formula_weight         935.90
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
bi 33.36890 0.70400 12.95100 2.92380 16.58770 8.79370 6.46920 48.00930 13.57820
-4.77600 8.93000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.34800 0.70200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,z+1/2
x-y,-y,z+1/2
-x,-x+y,z+1/2

_cell_length_a                   8.4764(1)
_cell_length_b                   8.4764(1)
_cell_length_c                   20.5819(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     1280.69(4)
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    2.42
_cell_measurement_temperature    295

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      295
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  'Ni filter'
_diffrn_measurement_device_type  "PANalytical X'pert PRO"
_diffrn_measurement_method       'flat plate'
_diffrn_detector_type            Position_sensitive_detector
_diffrn_detector                 'PIXcel3D with Medipix3'
_pd_meas_scan_method             cont


_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7001
_pd_meas_2theta_range_min        3.08145
_pd_meas_2theta_range_max        94.99342
_pd_meas_2theta_range_inc        0.013132

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  
Linear_interpolation_between_background_points
_pd_proc_ls_pref_orient_corr     "modified March's function"

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.5980
_pd_proc_ls_prof_wR_factor       6.0058
_pd_proc_ls_prof_wR_expected     3.9885

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       14.2444
_pd_proc_ls_prof_cwR_factor      13.5550
_pd_proc_ls_prof_cwR_expected    9.0021

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.2673
_pd_proc_ls_prof_echi2           2.3066

#  Items related to LS refinement

_refine_ls_R_I_factor            5.5244
_refine_ls_number_reflns         944
_refine_ls_number_parameters     37
_refine_ls_number_restraints     20
_refine_ls_goodness_of_fit_all   1.5


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.0410
_pd_proc_2theta_range_max        94.9529
_pd_proc_2theta_range_inc        0.013132
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Bi1 1.00000 1.00000 0.63993(19) 0.077(2) 1.00000 Uani Bi
Bi2 0.33333 0.66667 0.80158 0.067(2) 1.00000 Uani Bi
Cl1 0.5527(15) 0.9881(12) 0.8702(5) 0.109(3) 1.00001 Uiso Cl
Cl2 0.3289(11) 0.134(2) 0.5721(5) 0.109(3) 1.00001 Uiso Cl
Cl3 0.3315(14) 0.200(2) 0.2247(5) 0.109(3) 1.00001 Uiso Cl
C41 -0.026(3) -0.1282(18) 0.9306(7) 0.136(11) 0.92001 Uiso C
C42 0.107(2) -0.016(3) 0.8654(7) 0.136(11) 0.92001 Uiso C
C51 0.307(3) 0.757(2) 0.2764(6) 0.136(11) 0.92001 Uiso C
C52 0.2267(18) 0.639(3) 0.2010(7) 0.136(11) 0.92001 Uiso C
C61 0.2183(19) 0.663(2) 0.5717(6) 0.038(13) 0.92001 Uiso C
C62 0.338(2) 0.7779(18) 0.5053(7) 0.038(13) 0.92001 Uiso C

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Bi1 0.0817(20) 0.0817(20) 0.069(2) 0.0408(20) 0.00000 0.00000 Bi
Bi2 0.080(2) 0.080(2) 0.0424(19) 0.040(2) 0.00000 0.00000 Bi
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(Az)3Bi2Br9
_database_code_depnum_ccdc_archive 'CCDC 2333116'
loop_
_audit_author_name
_audit_author_address
'Bernd Marler'
;Ruhr University Bochum 
Germany
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C33 Bi4 Br18'
_chemical_formula_sum            'C33 Bi4 Br18'
_chemical_formula_weight         2670.45
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
bi 33.36890 0.70400 12.95100 2.92380 16.58770 8.79370 6.46920 48.00930 13.57820
-4.77600 8.93000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
br 17.17890 2.17230 5.23580 16.57960 5.63770 0.26090 3.98510 41.43280 2.95570
-0.76700 1.28300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,z
x,-y,z+1/2
-x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2

_cell_length_a                   8.4576(3)
_cell_length_b                   16.2886(6)
_cell_length_c                   20.8689(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2874.94(8)
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    3.08
_cell_measurement_temperature    295
_cell_special_details            
; ?
;

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      295
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_source_target            Cu

_diffrn_radiation_monochromator  'Ni filter'
_diffrn_measurement_device_type  "PANalytical X'pert PRO"
_diffrn_measurement_method       'flat plate'
_diffrn_detector_type            Position_sensitive_detector
_diffrn_detector                 'PIXcel3D with Medipix3'
_pd_meas_scan_method             cont


_pd_meas_special_details         
;?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7001
_pd_meas_2theta_range_min        3.08145
_pd_meas_2theta_range_max        94.99342
_pd_meas_2theta_range_inc        0.013132

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

# 8. REFINEMENT DATA

_refine_special_details          
;?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
;?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  
Linear_interpolation_between_background_points
_pd_proc_ls_pref_orient_corr     "modified March's function"

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.7945
_pd_proc_ls_prof_wR_factor       4.8644
_pd_proc_ls_prof_wR_expected     3.2815

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       13.0382
_pd_proc_ls_prof_cwR_factor      12.9854
_pd_proc_ls_prof_cwR_expected    8.7597

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.1975
_pd_proc_ls_prof_echi2           2.1854

#  Items related to LS refinement

_refine_ls_R_I_factor            4.9160
_refine_ls_number_reflns         1858
_refine_ls_number_parameters     53
_refine_ls_number_restraints     26
_refine_ls_goodness_of_fit_all   1.5


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.0269
_pd_proc_2theta_range_max        94.9389
_pd_proc_2theta_range_inc        0.013132
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Bi1 0.00000 0.1705(6) 0.1786(5) 0.105(7) 1.00000 Uani Bi
Bi2 0.00000 0.1711(6) 0.3732(5) 0.091(7) 1.00000 Uani Bi
Br1 0.2343(6) 0.2379(3) 0.2751(8) 0.1088(11) 1.00000 Uiso Br
Br2 0.00000 0.3149(12) 0.1070(9) 0.1088(11) 1.00000 Uiso Br
Br21 0.00000 0.3153(12) 0.4447(9) 0.1088(11) 1.00000 Uiso Br
Br3 -0.2495(14) 0.1012(10) 0.4364(5) 0.1088(11) 1.00000 Uiso Br
Br31 -0.2219(12) 0.1047(10) 0.0996(5) 0.1088(11) 1.00000 Uiso Br
Br4 0.00000 0.0330(5) 0.2761(8) 0.1088(11) 1.00000 Uiso Br
C11 0.00000 0.1070(10) 0.9076(9) 0.172(7) 1.37500 Uiso C
C21 0.00000 0.1324(11) 0.9752(8) 0.172(7) 1.37500 Uiso C
C31 0.00000 0.2189(10) 0.9549(9) 0.172(7) 1.37500 Uiso C
C41 0.00000 0.1900(11) 0.8892(8) 0.172(7) 1.37500 Uiso C
C1 0.00000 0.1441(12) 0.6409(7) 0.172(7) 1.37500 Uiso C
C2 0.00000 0.1742(12) 0.5440(7) 0.172(7) 1.37500 Uiso C
C3 0.00000 0.0965(10) 0.5814(9) 0.172(7) 1.37500 Uiso C
C4 0.00000 0.2200(10) 0.6044(9) 0.172(7) 1.37500 Uiso C
C5 0.00000 0.5360(11) 0.2073(8) 0.172(7) 1.37500 Uiso C
C6 0.00000 0.4469(11) 0.1965(8) 0.172(7) 1.37500 Uiso C
C51 0.00000 0.4409(10) 0.2669(9) 0.172(7) 1.37500 Uiso C
C61 0.00000 0.5293(11) 0.2760(9) 0.172(7) 1.37500 Uiso C

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Bi1 0.193(8) 0.076(11) 0.045(3) 0.00000 0.00000 0.00000 Bi
Bi2 0.013(3) 0.087(11) 0.173(6) 0.00000 0.00000 0.00000 Bi
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(Az)3Bi2I9
_database_code_depnum_ccdc_archive 'CCDC 2333118'
loop_
_audit_author_name
_audit_author_address
'Bernd Marler'
;Ruhr University Bochum 
Germany
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C16.56 Bi2 I9'
_chemical_formula_sum            'C16.56 Bi2 I9'
_chemical_formula_weight         1758.95
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
bi 33.36890 0.70400 12.95100 2.92380 16.58770 8.79370 6.46920 48.00930 13.57820
-4.77600 8.93000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-0.57900 6.83500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_space_group_name_Hall  'P 6c -2c'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,z
-x,-x+y,z+1/2
-x+y,y,z
y,x,z+1/2
x,x-y,z
x-y,-y,z+1/2

_cell_length_a                   9.1537(1)
_cell_length_b                   9.1537(1)
_cell_length_c                   22.2111(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     1611.73(4)
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    3.62
_cell_measurement_temperature    295
_cell_special_details            
; ?
;

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or 
# synchrotron radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      295
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_source_target            Cu
_diffrn_radiation_monochromator  Ge(111)
_diffrn_measurement_device_type  'STOE STADI MP'
_diffrn_measurement_method       'flat plate'
_diffrn_detector_type            Position_sensitive_detector
_diffrn_detector                 'Mythen 1K'
_pd_meas_scan_method             cont


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5594
_pd_meas_2theta_range_min        3.09000
_pd_meas_2theta_range_max        86.98500
_pd_meas_2theta_range_inc        0.015002

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  
Linear_interpolation_between_background_points
_pd_proc_ls_pref_orient_corr     "modified March's function"

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.2683
_pd_proc_ls_prof_wR_factor       5.5141
_pd_proc_ls_prof_wR_expected     4.1189

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       11.1521
_pd_proc_ls_prof_cwR_factor      11.0836
_pd_proc_ls_prof_cwR_expected    8.2791

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.7922
_pd_proc_ls_prof_echi2           1.8257

#  Items related to LS refinement

_refine_ls_R_I_factor            4.4978
_refine_ls_number_reflns         301
_refine_ls_number_parameters     23
_refine_ls_number_restraints     12
_refine_ls_goodness_of_fit_all   1.5


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.0141
_pd_proc_2theta_range_max        86.9090
_pd_proc_2theta_range_inc        0.015002
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Bi1 0.66667 0.33333 0.50000 0.106(9) 1.00000 Uani Bi
Bi2 0.66667 0.33333 0.3151(3) 0.177(12) 1.00000 Uani Bi
I1 0.5117(2) 0.4883(2) 0.3979(5) 0.1751(14) 0.99998 Uiso I
I2 0.3482(16) 0.1741(16) 0.5664(5) 0.1751(14) 0.99998 Uiso I
I3 0.3756(15) 0.1878(15) 0.2317(5) 0.1751(14) 0.99998 Uiso I
C1 0.529(4) 0.265(4) 0.7024(15) 0.266(17) 0.91998 Uiso C
C2 0.7791(20) 0.3895(20) 0.7024(15) 0.266(17) 0.91998 Uiso C
C3 0.530(4) 0.265(4) 1.0462(12) 0.266(17) 0.91998 Uiso C
C4 0.7782(20) 0.3891(20) 1.0462(12) 0.266(17) 0.91998 Uiso C
C5 0.143(4) 0.071(4) 0.3681(16) 0.266(17) 0.91998 Uiso C
C6 0.0562(10) 0.1124(10) 0.3681(16) 0.266(17) 0.91998 Uiso C

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Bi1 0.102(8) 0.102(8) 0.115(10) 0.051(8) 0.00000 0.00000 Bi
Bi2 0.246(14) 0.246(14) 0.039(8) 0.123(14) 0.00000 0.00000 Bi
