# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Ba3BiPbDyO13B4
_database_code_depnum_ccdc_archive 'CCDC 2466013'
loop_
_audit_author_name
_audit_author_address
'Hongcheng Lu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Ba3 Bi Pb Dy O13 B4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ba3 Bi Pb Dy O13 B4'
_chemical_formula_weight         1241.91
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

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
dy 26.50700 2.18020 17.63830 0.20217 14.55960 12.18990 2.96577 111.87400
4.29728 -10.42300 9.74800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
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
ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200
2.77310 -1.33400 8.46000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00800 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81800 8.50500
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 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
-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                   5.41878(6)
_cell_length_b                   5.41878(6)
_cell_length_c                   26.2776(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     668.219(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_crystal_density_diffrn    6.173
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 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      298
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  SmartLab
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_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        11495
_pd_meas_2theta_range_min        5.06000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_inc        0.010000

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

# 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     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  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        8.0089
_pd_proc_ls_prof_wR_factor       10.6143
_pd_proc_ls_prof_wR_expected     3.6514

#  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       22.8373
_pd_proc_ls_prof_cwR_factor      21.4133
_pd_proc_ls_prof_cwR_expected    7.3664

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

_pd_proc_ls_prof_chi2            8.4500
_pd_proc_ls_prof_echi2           7.1221

#  Items related to LS refinement

_refine_ls_R_I_factor            7.3652
_refine_ls_number_reflns         495
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   2.7

# 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        5.0933
_pd_proc_2theta_range_max        120.0333
_pd_proc_2theta_range_inc        0.010000
_pd_proc_wavelength              1.540560

_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
Dy1 0.00000 0.00000 0.50000 0.05(9) 1.00000 Uiso Dy
Bi1 0.00000 1.00000 0.66629(14) 0.09(9) 0.50000 Uiso Bi
Ba2 0.66670 0.33330 0.75000 0.06(9) 1.00000 Uiso Ba
Ba1 0.66670 0.33330 0.58687(8) 0.06(9) 1.00006 Uiso Ba
O3 0.1943(17) 0.3889(17) 0.5512(3) 0.05(9) 1.00002 Uiso O
O2 0.4773(7) 0.5227(7) 0.6712(6) 0.07(9) 1.00002 Uiso O
O1 0.00000 1.00000 0.75000 0.12(8) 1.00000 Uiso O
B2 0.33330 0.66670 0.6743(14) 0.04(9) 1.00006 Uiso B
B1 0.33330 0.66670 0.5511(8) 0.01(9) 1.00006 Uiso B
Pb1 0.00000 1.00000 0.66629(14) 0.09(9) 0.50000 Uiso Pb

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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
Dy1 O3 2.267(8) 1_555 ?
Dy1 O3 2.267(8) 3_555 ?
Dy1 O3 2.267(10) 5_555 ?
Dy1 O3 2.267(8) 13_556 ?
Dy1 O3 2.267(8) 15_556 ?
Dy1 O3 2.267(10) 17_556 ?
Bi1 O2 2.721(3) 1_455 ?
Bi1 O2 2.721(3) 1_565 ?
Bi1 O2 2.721(4) 3_565 ?
Bi1 O2 2.721(4) 3_665 ?
Bi1 O2 2.721(4) 5_565 ?
Bi1 O2 2.721(4) 5_575 ?
Bi1 O1 2.200(4) 1_555 ?
Ba2 O2 2.729(12) 1_555 ?
Ba2 O2 2.729(12) 3_655 ?
Ba2 O2 2.729(12) 5_665 ?
Ba2 O2 2.729(12) 14_666 ?
Ba2 O2 2.729(12) 16_556 ?
Ba2 O2 2.729(12) 18_656 ?
Ba1 O3 2.880(10) 1_555 ?
Ba1 O3 2.878(10) 1_655 ?
Ba1 O3 2.879(10) 3_655 ?
Ba1 O3 2.878(10) 3_665 ?
Ba1 O3 2.878(7) 5_555 ?
Ba1 O3 2.880(7) 5_665 ?
Ba1 O2 2.841(13) 1_555 ?
Ba1 O2 2.841(13) 3_655 ?
Ba1 O2 2.841(13) 5_665 ?
O3 Dy1 2.267(8) 1_555 ?
O3 Ba1 2.878(10) 1_455 ?
O3 Ba1 2.880(10) 1_555 ?
O3 O3 2.258(9) 3_665 ?
O3 O3 2.258(15) 5_565 ?
O3 B1 1.304(8) 1_555 ?
O2 Bi1 2.721(3) 1_545 ?
O2 Bi1 2.721(3) 1_655 ?
O2 Ba2 2.729(12) 1_555 ?
O2 Ba1 2.841(13) 1_555 ?
O2 O2 2.340(6) 3_665 ?
O2 O2 2.340(6) 5_565 ?
O2 B2 1.354(5) 1_555 ?
O2 Pb1 2.721(3) 1_545 ?
O2 Pb1 2.721(3) 1_655 ?
O1 Bi1 2.200(4) 1_555 ?
O1 Bi1 2.200(4) 14_466 ?
O1 Pb1 2.200(4) 1_555 ?
O1 Pb1 2.200(4) 14_466 ?
B2 O2 1.354(5) 1_555 ?
B2 O2 1.354(4) 3_665 ?
B2 O2 1.354(4) 5_565 ?
B1 O3 1.304(8) 1_555 ?
B1 O3 1.304(8) 3_665 ?
B1 O3 1.303(11) 5_565 ?
Pb1 O2 2.721(3) 1_455 ?
Pb1 O2 2.721(3) 1_565 ?
Pb1 O2 2.721(4) 3_565 ?
Pb1 O2 2.721(4) 3_665 ?
Pb1 O2 2.721(4) 5_565 ?
Pb1 O2 2.721(4) 5_575 ?
Pb1 O1 2.200(4) 1_555 ?

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
O3 Dy1 O3 88.4(4) 1_555 3_555 ?
O3 Dy1 O3 88.4(6) 1_555 5_555 ?
O3 Dy1 O3 180.0(6) 1_555 13_556 ?
O3 Dy1 O3 91.6(5) 1_555 15_556 ?
O3 Dy1 O3 91.6(5) 1_555 17_556 ?
O3 Dy1 O3 88.4(6) 3_555 5_555 ?
O3 Dy1 O3 91.6(5) 3_555 13_556 ?
O3 Dy1 O3 180.0(6) 3_555 15_556 ?
O3 Dy1 O3 91.6(5) 3_555 17_556 ?
O3 Dy1 O3 91.6(5) 5_555 13_556 ?
O3 Dy1 O3 91.6(5) 5_555 15_556 ?
O3 Dy1 O3 180.0(8) 5_555 17_556 ?
O3 Dy1 O3 88.4(4) 13_556 15_556 ?
O3 Dy1 O3 88.4(6) 13_556 17_556 ?
O3 Dy1 O3 88.4(6) 15_556 17_556 ?
O2 Bi1 O2 169.50(18) 1_455 1_565 ?
O2 Bi1 O2 50.95(15) 1_455 3_565 ?
O2 Bi1 O2 119.8(2) 1_455 3_665 ?
O2 Bi1 O2 68.90(18) 1_455 5_565 ?
O2 Bi1 O2 119.78(19) 1_455 5_575 ?
O2 Bi1 O1 87.3(3) 1_455 1_555 ?
O2 Bi1 O2 119.78(19) 1_565 3_565 ?
O2 Bi1 O2 68.90(18) 1_565 3_665 ?
O2 Bi1 O2 119.8(2) 1_565 5_565 ?
O2 Bi1 O2 50.95(15) 1_565 5_575 ?
O2 Bi1 O1 87.3(3) 1_565 1_555 ?
O2 Bi1 O2 169.5(3) 3_565 3_665 ?
O2 Bi1 O2 119.8(3) 3_565 5_565 ?
O2 Bi1 O2 68.90(15) 3_565 5_575 ?
O2 Bi1 O1 87.3(4) 3_565 1_555 ?
O2 Bi1 O2 50.95(15) 3_665 5_565 ?
O2 Bi1 O2 119.8(3) 3_665 5_575 ?
O2 Bi1 O1 87.3(4) 3_665 1_555 ?
O2 Bi1 O2 169.5(3) 5_565 5_575 ?
O2 Bi1 O1 87.3(4) 5_565 1_555 ?
O2 Bi1 O1 87.3(4) 5_575 1_555 ?
O2 Ba2 O2 68.7(4) 1_555 3_655 ?
O2 Ba2 O2 68.7(4) 1_555 5_665 ?
O2 Ba2 O2 142.0(8) 1_555 14_666 ?
O2 Ba2 O2 98.7(8) 1_555 16_556 ?
O2 Ba2 O2 142.0(8) 1_555 18_656 ?
O2 Ba2 O2 68.7(4) 3_655 5_665 ?
O2 Ba2 O2 142.0(8) 3_655 14_666 ?
O2 Ba2 O2 142.0(8) 3_655 16_556 ?
O2 Ba2 O2 98.7(8) 3_655 18_656 ?
O2 Ba2 O2 98.7(8) 5_665 14_666 ?
O2 Ba2 O2 142.0(8) 5_665 16_556 ?
O2 Ba2 O2 142.0(8) 5_665 18_656 ?
O2 Ba2 O2 68.7(4) 14_666 16_556 ?
O2 Ba2 O2 68.7(4) 14_666 18_656 ?
O2 Ba2 O2 68.7(4) 16_556 18_656 ?
O3 Ba1 O3 140.5(6) 1_555 1_655 ?
O3 Ba1 O3 109.9(6) 1_555 3_655 ?
O3 Ba1 O3 46.2(3) 1_555 3_665 ?
O3 Ba1 O3 66.6(4) 1_555 5_555 ?
O3 Ba1 O3 109.9(5) 1_555 5_665 ?
O3 Ba1 O2 73.5(5) 1_555 1_555 ?
O3 Ba1 O2 108.1(6) 1_555 3_655 ?
O3 Ba1 O2 137.3(6) 1_555 5_665 ?
O3 Ba1 O3 66.6(3) 1_655 3_655 ?
O3 Ba1 O3 109.9(6) 1_655 3_665 ?
O3 Ba1 O3 109.9(4) 1_655 5_555 ?
O3 Ba1 O3 46.2(3) 1_655 5_665 ?
O3 Ba1 O2 137.4(6) 1_655 1_555 ?
O3 Ba1 O2 108.1(5) 1_655 3_655 ?
O3 Ba1 O2 73.5(5) 1_655 5_665 ?
O3 Ba1 O3 140.5(6) 3_655 3_665 ?
O3 Ba1 O3 46.2(3) 3_655 5_555 ?
O3 Ba1 O3 109.9(4) 3_655 5_665 ?
O3 Ba1 O2 137.4(6) 3_655 1_555 ?
O3 Ba1 O2 73.5(5) 3_655 3_655 ?
O3 Ba1 O2 108.1(5) 3_655 5_665 ?
O3 Ba1 O3 109.9(5) 3_665 5_555 ?
O3 Ba1 O3 66.6(4) 3_665 5_665 ?
O3 Ba1 O2 73.5(5) 3_665 1_555 ?
O3 Ba1 O2 137.4(6) 3_665 3_655 ?
O3 Ba1 O2 108.1(6) 3_665 5_665 ?
O3 Ba1 O3 140.5(4) 5_555 5_665 ?
O3 Ba1 O2 108.1(5) 5_555 1_555 ?
O3 Ba1 O2 73.5(5) 5_555 3_655 ?
O3 Ba1 O2 137.4(5) 5_555 5_665 ?
O3 Ba1 O2 108.1(5) 5_665 1_555 ?
O3 Ba1 O2 137.4(5) 5_665 3_655 ?
O3 Ba1 O2 73.5(5) 5_665 5_665 ?
O2 Ba1 O2 65.6(4) 1_555 3_655 ?
O2 Ba1 O2 65.6(4) 1_555 5_665 ?
O2 Ba1 O2 65.6(4) 3_655 5_665 ?
Dy1 O3 Ba1 96.9(3) 1_555 1_455 ?
Dy1 O3 Ba1 96.9(3) 1_555 1_555 ?
Dy1 O3 O3 134.2(4) 1_555 3_665 ?
Dy1 O3 O3 134.2(6) 1_555 5_565 ?
Dy1 O3 B1 143.5(7) 1_555 1_555 ?
Ba1 O3 Ba1 140.5(3) 1_455 1_555 ?
Ba1 O3 O3 123.3(4) 1_455 3_665 ?
Ba1 O3 O3 67.0(5) 1_455 5_565 ?
Ba1 O3 B1 95.3(5) 1_455 1_555 ?
Ba1 O3 O3 66.9(4) 1_555 3_665 ?
Ba1 O3 O3 123.3(6) 1_555 5_565 ?
Ba1 O3 B1 95.2(5) 1_555 1_555 ?
O3 O3 O3 60.0(6) 3_665 5_565 ?
Bi1 O2 Bi1 169.50(8) 1_545 1_655 ?
Bi1 O2 Ba2 89.1(3) 1_545 1_555 ?
Bi1 O2 Ba1 85.1(3) 1_545 1_555 ?
Bi1 O2 O2 124.5(2) 1_545 3_665 ?
Bi1 O2 O2 64.53(19) 1_545 5_565 ?
Bi1 O2 B2 94.6(3) 1_545 1_555 ?
Bi1 O2 Pb1 169.50(8) 1_545 1_655 ?
Bi1 O2 Ba2 89.1(3) 1_655 1_555 ?
Bi1 O2 Ba1 85.1(3) 1_655 1_555 ?
Bi1 O2 O2 64.53(19) 1_655 3_665 ?
Bi1 O2 O2 124.5(2) 1_655 5_565 ?
Bi1 O2 B2 94.6(3) 1_655 1_555 ?
Bi1 O2 Pb1 169.50(8) 1_655 1_545 ?
Ba2 O2 Ba1 100.6(4) 1_555 1_555 ?
Ba2 O2 O2 124.3(4) 1_555 3_665 ?
Ba2 O2 O2 124.3(4) 1_555 5_565 ?
Ba2 O2 B2 127.2(12) 1_555 1_555 ?
Ba2 O2 Pb1 89.1(3) 1_555 1_545 ?
Ba2 O2 Pb1 89.1(3) 1_555 1_655 ?
Ba1 O2 O2 122.8(5) 1_555 3_665 ?
Ba1 O2 O2 122.8(5) 1_555 5_565 ?
Ba1 O2 B2 132.2(13) 1_555 1_555 ?
Ba1 O2 Pb1 85.1(3) 1_555 1_545 ?
Ba1 O2 Pb1 85.1(3) 1_555 1_655 ?
O2 O2 O2 60.0(2) 3_665 5_565 ?
O2 O2 Pb1 124.5(2) 3_665 1_545 ?
O2 O2 Pb1 64.53(19) 3_665 1_655 ?
O2 O2 Pb1 64.53(19) 5_565 1_545 ?
O2 O2 Pb1 124.5(2) 5_565 1_655 ?
B2 O2 Pb1 94.6(3) 1_555 1_545 ?
B2 O2 Pb1 94.6(3) 1_555 1_655 ?
Pb1 O2 Pb1 169.50(8) 1_545 1_655 ?
Bi1 O1 Bi1 180.0(3) 1_555 14_466 ?
Bi1 O1 Pb1 180.0(3) 1_555 14_466 ?
Bi1 O1 Pb1 180.0(3) 14_466 1_555 ?
Pb1 O1 Pb1 180.0(3) 1_555 14_466 ?
O2 B2 O2 119.6(5) 1_555 3_665 ?
O2 B2 O2 119.6(5) 1_555 5_565 ?
O2 B2 O2 119.7(4) 3_665 5_565 ?
O3 B1 O3 120.0(9) 1_555 3_665 ?
O3 B1 O3 120.0(13) 1_555 5_565 ?
O3 B1 O3 120.0(13) 3_665 5_565 ?
O2 Pb1 O2 169.50(18) 1_455 1_565 ?
O2 Pb1 O2 50.95(15) 1_455 3_565 ?
O2 Pb1 O2 119.8(2) 1_455 3_665 ?
O2 Pb1 O2 68.90(18) 1_455 5_565 ?
O2 Pb1 O2 119.78(19) 1_455 5_575 ?
O2 Pb1 O1 87.3(3) 1_455 1_555 ?
O2 Pb1 O2 119.78(19) 1_565 3_565 ?
O2 Pb1 O2 68.90(18) 1_565 3_665 ?
O2 Pb1 O2 119.8(2) 1_565 5_565 ?
O2 Pb1 O2 50.95(15) 1_565 5_575 ?
O2 Pb1 O1 87.3(3) 1_565 1_555 ?
O2 Pb1 O2 169.5(3) 3_565 3_665 ?
O2 Pb1 O2 119.8(3) 3_565 5_565 ?
O2 Pb1 O2 68.90(15) 3_565 5_575 ?
O2 Pb1 O1 87.3(4) 3_565 1_555 ?
O2 Pb1 O2 50.95(15) 3_665 5_565 ?
O2 Pb1 O2 119.8(3) 3_665 5_575 ?
O2 Pb1 O1 87.3(4) 3_665 1_555 ?
O2 Pb1 O2 169.5(3) 5_565 5_575 ?
O2 Pb1 O1 87.3(4) 5_565 1_555 ?
O2 Pb1 O1 87.3(4) 5_575 1_555 ?

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

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Ba3BiPbGdB4O13
_database_code_depnum_ccdc_archive 'CCDC 2466014'
loop_
_audit_author_name
_audit_author_address
'Hongcheng Lu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B4 Ba3 Bi1 Gd1 O13 Pb1'
_chemical_formula_sum            'B4 Ba3 Bi Gd O13 Pb'
_chemical_formula_weight         1236.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   5.4387(4)
_cell_length_b                   5.4387(4)
_cell_length_c                   26.384(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     675.88(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    821
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.728
_cell_measurement_theta_min      4.3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    38.882
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            3035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.970
_diffrn_reflns_theta_min         3.088
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                335
_reflns_number_total             435
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         5.105
_refine_diff_density_min         -4.161
_refine_diff_density_rms         0.559
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         435
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.138
_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)+(0.0359P)²+50.0519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Bi1, Pb1}
2. Uiso/Uaniso restraints and constraints
Uanis(Bi1) = Uanis(Pb1)
3. Others
 1*[Sof(Bi1)+Sof(Pb1)]+1*[Sof(Bi1)+Sof(Pb1)]=1 with esd of 0.01
 Sof(Pb1)=0.16667*(1-FVAR(2))
 Sof(Bi1)=0.16667*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.0000 0.0000 0.5000 0.0081(5) Uani 1 12 d S T P . .
Bi1 Bi 0.0000 1.0000 0.66803(6) 0.0399(6) Uani 0.500(6) 6 d S T P A 1
Ba2 Ba 0.6667 0.3333 0.7500 0.0204(6) Uani 1 12 d S T P . .
Ba1 Ba 0.6667 0.3333 0.58870(6) 0.0150(5) Uani 1 6 d S T P . .
O3 O 0.1878(13) 0.376(3) 0.5536(5) 0.021(3) Uani 1 2 d S T P . .
O2 O 0.4805(15) 0.5195(15) 0.6714(4) 0.025(3) Uani 1 2 d S T P . .
O1 O 0.0000 1.0000 0.7500 0.026(7) Uani 1 12 d S T P . .
B2 B 0.3333 0.6667 0.6705(12) 0.018(7) Uani 1 6 d S T P . .
B1 B 0.3333 0.6667 0.5538(12) 0.011(5) Uani 1 6 d S T P . .
Pb1 Pb 0.0000 1.0000 0.66803(6) 0.0399(6) Uani 0.500(6) 6 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 Ba1 3.9163(10) 13_656 ?
Gd1 Ba1 3.9163(10) 1_445 ?
Gd1 Ba1 3.9163(10) 13_666 ?
Gd1 Ba1 3.9163(10) 13_556 ?
Gd1 Ba1 3.9163(10) . ?
Gd1 Ba1 3.9163(10) 1_455 ?
Gd1 O3 2.265(12) 13_556 ?
Gd1 O3 2.265(12) 2 ?
Gd1 O3 2.265(12) . ?
Gd1 O3 2.265(12) 15_556 ?
Gd1 O3 2.265(12) 3 ?
Gd1 O3 2.265(12) 14_556 ?
Bi1 Ba2 3.8127(9) 1_465 ?
Bi1 Ba2 3.8127(9) 1_565 ?
Bi1 Ba1 3.7737(13) 1_465 ?
Bi1 Ba1 3.7737(13) 1_455 ?
Bi1 Ba1 3.7737(13) 1_565 ?
Bi1 O2 2.7270(12) 2_665 ?
Bi1 O2 2.7270(10) 2_565 ?
Bi1 O2 2.7270(11) 1_455 ?
Bi1 O2 2.7270(11) 3_565 ?
Bi1 O2 2.7270(11) 1_565 ?
Bi1 O2 2.7270(10) 3_575 ?
Bi1 O1 2.1626(15) . ?
Ba2 Bi1 3.8127(9) 16_647 ?
Ba2 O2 2.716(12) 3_665 ?
Ba2 O2 2.716(12) 17_657 ?
Ba2 O2 2.716(12) 16_557 ?
Ba2 O2 2.716(12) 2_655 ?
Ba2 O2 2.716(12) . ?
Ba2 O2 2.716(12) 18_667 ?
Ba2 O1 3.1400(2) 1_545 ?
Ba2 O1 3.1400(2) 1_655 ?
Ba2 O1 3.1400(2) 1_645 ?
Ba2 Pb1 3.8127(9) 1_645 ?
Ba2 Pb1 3.8127(9) 16_647 ?
Ba1 O3 2.879(4) . ?
Ba1 O3 2.879(4) 3 ?
Ba1 O3 2.879(4) 3_665 ?
Ba1 O3 2.879(4) 2_665 ?
Ba1 O3 2.879(4) 1_655 ?
Ba1 O3 2.879(4) 2_655 ?
Ba1 O2 2.799(13) 3_665 ?
Ba1 O2 2.799(13) 2_655 ?
Ba1 O2 2.799(13) . ?
Ba1 B1 3.272(9) 1_545 ?
Ba1 B1 3.272(9) . ?
Ba1 B1 3.272(9) 1_655 ?
O3 Ba1 2.879(4) 1_455 ?
O3 B1 1.371(12) . ?
O2 Bi1 2.7270(11) 1_545 ?
O2 Bi1 2.7270(11) 1_655 ?
O2 B2 1.386(14) . ?
O2 Pb1 2.7270(11) 1_655 ?
O2 Pb1 2.7270(11) 1_545 ?
O1 Bi1 2.1626(15) 16_557 ?
O1 Ba2 3.1400(2) 1_565 ?
O1 Ba2 3.1400(2) 1_455 ?
O1 Ba2 3.1400(2) 1_465 ?
O1 Pb1 2.1626(15) . ?
O1 Pb1 2.1626(15) 16_557 ?
B2 O2 1.386(15) 2_665 ?
B2 O2 1.386(15) 3_565 ?
B1 Ba1 3.272(9) 1_455 ?
B1 Ba1 3.272(9) 1_565 ?
B1 O3 1.371(12) 2_665 ?
B1 O3 1.371(12) 3_565 ?
Pb1 Ba2 3.8127(9) 1_565 ?
Pb1 Ba2 3.8127(9) 1_465 ?
Pb1 Ba1 3.7737(13) 1_565 ?
Pb1 Ba1 3.7737(13) 1_455 ?
Pb1 Ba1 3.7737(13) 1_465 ?
Pb1 O2 2.7270(11) 1_455 ?
Pb1 O2 2.7270(11) 1_565 ?
Pb1 O2 2.7270(12) 2_665 ?
Pb1 O2 2.7270(11) 3_565 ?
Pb1 O2 2.7270(10) 3_575 ?
Pb1 O2 2.7270(10) 2_565 ?

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
Ba1 Gd1 Ba1 180.00(4) 13_656 1_455 ?
Ba1 Gd1 Ba1 92.05(3) 1_455 13_666 ?
Ba1 Gd1 Ba1 87.95(3) 1_455 1_445 ?
Ba1 Gd1 Ba1 87.95(3) 13_656 13_556 ?
Ba1 Gd1 Ba1 92.05(3) . 13_666 ?
Ba1 Gd1 Ba1 92.05(3) 1_455 13_556 ?
Ba1 Gd1 Ba1 87.95(3) 13_656 13_666 ?
Ba1 Gd1 Ba1 87.95(3) . 1_445 ?
Ba1 Gd1 Ba1 87.95(3) 13_556 13_666 ?
Ba1 Gd1 Ba1 92.05(3) 13_656 . ?
Ba1 Gd1 Ba1 92.05(3) 13_656 1_445 ?
Ba1 Gd1 Ba1 87.95(3) 1_455 . ?
Ba1 Gd1 Ba1 92.05(3) 13_556 1_445 ?
Ba1 Gd1 Ba1 180.00(4) 13_556 . ?
Ba1 Gd1 Ba1 180.0 13_666 1_445 ?
O3 Gd1 Ba1 133.34(10) 3 13_556 ?
O3 Gd1 Ba1 46.66(10) 13_556 13_556 ?
O3 Gd1 Ba1 46.66(10) 2 1_455 ?
O3 Gd1 Ba1 104.6(3) 14_556 13_556 ?
O3 Gd1 Ba1 75.4(3) . 13_666 ?
O3 Gd1 Ba1 75.4(3) 2 13_556 ?
O3 Gd1 Ba1 133.34(10) 14_556 1_445 ?
O3 Gd1 Ba1 133.34(10) . 13_556 ?
O3 Gd1 Ba1 46.66(10) 14_556 13_666 ?
O3 Gd1 Ba1 104.6(3) 15_556 13_656 ?
O3 Gd1 Ba1 104.6(3) 3 1_455 ?
O3 Gd1 Ba1 75.4(3) 3 13_656 ?
O3 Gd1 Ba1 133.34(10) 15_556 1_445 ?
O3 Gd1 Ba1 133.34(10) 13_556 . ?
O3 Gd1 Ba1 46.66(10) . 1_455 ?
O3 Gd1 Ba1 133.34(10) 15_556 . ?
O3 Gd1 Ba1 133.34(10) 3 13_666 ?
O3 Gd1 Ba1 46.66(10) 3 . ?
O3 Gd1 Ba1 133.34(10) 2 13_666 ?
O3 Gd1 Ba1 46.66(10) 14_556 13_656 ?
O3 Gd1 Ba1 75.4(3) 15_556 1_455 ?
O3 Gd1 Ba1 104.6(3) 2 . ?
O3 Gd1 Ba1 133.34(10) 14_556 1_455 ?
O3 Gd1 Ba1 46.66(10) . . ?
O3 Gd1 Ba1 75.4(3) 13_556 1_445 ?
O3 Gd1 Ba1 133.34(10) 2 13_656 ?
O3 Gd1 Ba1 46.66(10) 3 1_445 ?
O3 Gd1 Ba1 133.34(10) . 13_656 ?
O3 Gd1 Ba1 104.6(3) . 1_445 ?
O3 Gd1 Ba1 133.34(10) 13_556 1_455 ?
O3 Gd1 Ba1 46.66(10) 13_556 13_656 ?
O3 Gd1 Ba1 104.6(3) 13_556 13_666 ?
O3 Gd1 Ba1 46.66(10) 15_556 13_556 ?
O3 Gd1 Ba1 46.66(10) 15_556 13_666 ?
O3 Gd1 Ba1 75.4(3) 14_556 . ?
O3 Gd1 Ba1 46.66(10) 2 1_445 ?
O3 Gd1 O3 94.9(5) 13_556 2 ?
O3 Gd1 O3 85.1(5) 2 . ?
O3 Gd1 O3 85.1(5) 15_556 14_556 ?
O3 Gd1 O3 94.9(5) 15_556 2 ?
O3 Gd1 O3 94.9(5) 13_556 3 ?
O3 Gd1 O3 85.1(5) 3 2 ?
O3 Gd1 O3 94.9(5) 14_556 . ?
O3 Gd1 O3 180.0 14_556 2 ?
O3 Gd1 O3 85.1(5) 13_556 15_556 ?
O3 Gd1 O3 180.0 13_556 . ?
O3 Gd1 O3 180.0(5) 15_556 3 ?
O3 Gd1 O3 94.9(5) 15_556 . ?
O3 Gd1 O3 94.9(5) 3 14_556 ?
O3 Gd1 O3 85.1(5) 3 . ?
O3 Gd1 O3 85.1(5) 13_556 14_556 ?
Ba2 Bi1 Ba2 91.00(3) 1_465 1_565 ?
Ba1 Bi1 Ba2 131.090(7) 1_455 1_465 ?
Ba1 Bi1 Ba2 68.24(2) 1_565 1_565 ?
Ba1 Bi1 Ba2 131.090(7) 1_565 1_465 ?
Ba1 Bi1 Ba2 131.090(7) 1_465 1_565 ?
Ba1 Bi1 Ba2 131.090(7) 1_455 1_565 ?
Ba1 Bi1 Ba2 68.24(2) 1_465 1_465 ?
Ba1 Bi1 Ba1 92.21(4) 1_455 1_565 ?
Ba1 Bi1 Ba1 92.21(4) 1_465 1_455 ?
Ba1 Bi1 Ba1 92.21(4) 1_465 1_565 ?
O2 Bi1 Ba2 85.8(3) 1_565 1_465 ?
O2 Bi1 Ba2 136.1(3) 2_565 1_565 ?
O2 Bi1 Ba2 136.1(3) 1_455 1_565 ?
O2 Bi1 Ba2 85.8(3) 1_455 1_465 ?
O2 Bi1 Ba2 85.8(3) 3_565 1_565 ?
O2 Bi1 Ba2 45.4(3) 3_575 1_465 ?
O2 Bi1 Ba2 85.8(3) 3_575 1_565 ?
O2 Bi1 Ba2 136.1(3) 2_665 1_465 ?
O2 Bi1 Ba2 45.4(3) 2_665 1_565 ?
O2 Bi1 Ba2 136.1(3) 3_565 1_465 ?
O2 Bi1 Ba2 45.4(3) 1_565 1_565 ?
O2 Bi1 Ba2 45.4(3) 2_565 1_465 ?
O2 Bi1 Ba1 47.7(3) 3_565 1_455 ?
O2 Bi1 Ba1 87.8(3) 2_665 1_455 ?
O2 Bi1 Ba1 47.7(3) 3_575 1_465 ?
O2 Bi1 Ba1 87.8(3) 1_455 1_465 ?
O2 Bi1 Ba1 47.7(3) 2_665 1_565 ?
O2 Bi1 Ba1 87.8(3) 2_565 1_455 ?
O2 Bi1 Ba1 47.7(3) 1_455 1_455 ?
O2 Bi1 Ba1 47.7(3) 1_565 1_565 ?
O2 Bi1 Ba1 139.9(3) 2_565 1_565 ?
O2 Bi1 Ba1 139.9(3) 1_455 1_565 ?
O2 Bi1 Ba1 87.8(3) 3_565 1_565 ?
O2 Bi1 Ba1 139.9(3) 2_665 1_465 ?
O2 Bi1 Ba1 47.7(3) 2_565 1_465 ?
O2 Bi1 Ba1 87.8(3) 1_565 1_465 ?
O2 Bi1 Ba1 139.9(3) 3_575 1_455 ?
O2 Bi1 Ba1 139.9(3) 1_565 1_455 ?
O2 Bi1 Ba1 87.8(3) 3_575 1_565 ?
O2 Bi1 Ba1 139.9(3) 3_565 1_465 ?
O2 Bi1 O2 119.90(3) 2_565 3_565 ?
O2 Bi1 O2 119.90(3) 1_455 2_665 ?
O2 Bi1 O2 67.7(6) 1_455 3_565 ?
O2 Bi1 O2 52.2(6) 2_665 3_565 ?
O2 Bi1 O2 171.4(6) 2_565 2_665 ?
O2 Bi1 O2 52.2(6) 1_565 3_575 ?
O2 Bi1 O2 67.7(6) 1_565 2_665 ?
O2 Bi1 O2 119.90(3) 1_455 3_575 ?
O2 Bi1 O2 119.90(3) 3_575 2_665 ?
O2 Bi1 O2 119.90(3) 1_565 2_565 ?
O2 Bi1 O2 119.90(3) 1_565 3_565 ?
O2 Bi1 O2 52.2(6) 1_455 2_565 ?
O2 Bi1 O2 171.4(6) 3_575 3_565 ?
O2 Bi1 O2 67.7(6) 3_575 2_565 ?
O2 Bi1 O2 171.4(6) 1_565 1_455 ?
O1 Bi1 Ba2 55.444(19) . 1_565 ?
O1 Bi1 Ba2 55.443(19) . 1_465 ?
O1 Bi1 Ba1 123.69(3) . 1_455 ?
O1 Bi1 Ba1 123.69(3) . 1_465 ?
O1 Bi1 Ba1 123.69(3) . 1_565 ?
O1 Bi1 O2 88.1(2) . 2_565 ?
O1 Bi1 O2 88.1(2) . 3_565 ?
O1 Bi1 O2 88.1(2) . 3_575 ?
O1 Bi1 O2 88.1(2) . 2_665 ?
O1 Bi1 O2 88.1(2) . 1_455 ?
O1 Bi1 O2 88.1(2) . 1_565 ?
O2 Ba2 Bi1 164.8(3) . 16_647 ?
O2 Ba2 Bi1 99.6(2) 2_655 16_647 ?
O2 Ba2 Bi1 45.65(2) 17_657 16_647 ?
O2 Ba2 Bi1 45.65(2) 18_667 16_647 ?
O2 Ba2 Bi1 99.6(2) 3_665 16_647 ?
O2 Ba2 Bi1 95.7(3) 16_557 16_647 ?
O2 Ba2 O2 68.0(5) . 3_665 ?
O2 Ba2 O2 142.3(2) 3_665 16_557 ?
O2 Ba2 O2 68.0(5) 18_667 17_657 ?
O2 Ba2 O2 99.6(6) 18_667 3_665 ?
O2 Ba2 O2 68.0(5) . 2_655 ?
O2 Ba2 O2 68.0(5) 2_655 3_665 ?
O2 Ba2 O2 68.0(5) 17_657 16_557 ?
O2 Ba2 O2 142.3(2) 17_657 3_665 ?
O2 Ba2 O2 142.3(2) . 18_667 ?
O2 Ba2 O2 99.6(6) . 16_557 ?
O2 Ba2 O2 142.3(2) 18_667 2_655 ?
O2 Ba2 O2 68.0(5) 18_667 16_557 ?
O2 Ba2 O2 99.6(6) 2_655 17_657 ?
O2 Ba2 O2 142.3(2) 2_655 16_557 ?
O2 Ba2 O2 142.3(2) . 17_657 ?
O2 Ba2 O1 71.16(12) . 1_655 ?
O2 Ba2 O1 71.17(12) 18_667 1_645 ?
O2 Ba2 O1 71.17(12) 2_655 1_645 ?
O2 Ba2 O1 71.17(11) 18_667 1_655 ?
O2 Ba2 O1 130.2(3) 3_665 1_545 ?
O2 Ba2 O1 130.2(3) 2_655 1_655 ?
O2 Ba2 O1 130.2(3) 16_557 1_645 ?
O2 Ba2 O1 130.2(3) 17_657 1_655 ?
O2 Ba2 O1 71.17(11) 17_657 1_545 ?
O2 Ba2 O1 71.17(11) 3_665 1_655 ?
O2 Ba2 O1 71.17(12) 16_557 1_545 ?
O2 Ba2 O1 71.17(12) 16_557 1_655 ?
O2 Ba2 O1 71.17(12) 3_665 1_645 ?
O2 Ba2 O1 71.16(12) . 1_545 ?
O2 Ba2 O1 130.2(3) . 1_645 ?
O2 Ba2 O1 130.2(3) 18_667 1_545 ?
O2 Ba2 O1 71.17(11) 2_655 1_545 ?
O2 Ba2 O1 71.17(12) 17_657 1_645 ?
O2 Ba2 Pb1 95.7(3) . 1_645 ?
O2 Ba2 Pb1 95.7(3) 16_557 16_647 ?
O2 Ba2 Pb1 45.65(2) 17_657 16_647 ?
O2 Ba2 Pb1 99.6(2) 18_667 1_645 ?
O2 Ba2 Pb1 164.8(3) 16_557 1_645 ?
O2 Ba2 Pb1 45.65(2) 2_655 1_645 ?
O2 Ba2 Pb1 99.6(2) 3_665 16_647 ?
O2 Ba2 Pb1 99.6(2) 17_657 1_645 ?
O2 Ba2 Pb1 164.8(3) . 16_647 ?
O2 Ba2 Pb1 45.65(2) 18_667 16_647 ?
O2 Ba2 Pb1 99.6(2) 2_655 16_647 ?
O2 Ba2 Pb1 45.65(2) 3_665 1_645 ?
O1 Ba2 Bi1 114.317(6) 1_545 16_647 ?
O1 Ba2 Bi1 114.317(6) 1_655 16_647 ?
O1 Ba2 Bi1 34.556(19) 1_645 16_647 ?
O1 Ba2 O1 120.0 1_645 1_545 ?
O1 Ba2 O1 120.0 1_645 1_655 ?
O1 Ba2 O1 120.0 1_655 1_545 ?
O1 Ba2 Pb1 34.556(19) 1_645 16_647 ?
O1 Ba2 Pb1 114.317(6) 1_545 16_647 ?
O1 Ba2 Pb1 114.317(6) 1_655 1_645 ?
O1 Ba2 Pb1 114.317(6) 1_545 1_645 ?
O1 Ba2 Pb1 34.556(19) 1_645 1_645 ?
O1 Ba2 Pb1 114.317(6) 1_655 16_647 ?
Pb1 Ba2 Pb1 69.11(4) 16_647 1_645 ?
O3 Ba1 O3 110.2(2) 3 2_665 ?
O3 Ba1 O3 64.3(5) 3_665 2_665 ?
O3 Ba1 O3 64.3(5) 3 . ?
O3 Ba1 O3 141.6(5) 2_655 2_665 ?
O3 Ba1 O3 48.7(5) 2_655 3 ?
O3 Ba1 O3 110.2(2) 2_655 . ?
O3 Ba1 O3 110.2(2) 1_655 3 ?
O3 Ba1 O3 110.2(2) 3_665 . ?
O3 Ba1 O3 110.2(2) 2_655 3_665 ?
O3 Ba1 O3 110.2(2) 1_655 2_665 ?
O3 Ba1 O3 48.7(5) 1_655 3_665 ?
O3 Ba1 O3 48.7(5) . 2_665 ?
O3 Ba1 O3 141.6(5) 3 3_665 ?
O3 Ba1 O3 64.3(5) 2_655 1_655 ?
O3 Ba1 O3 141.6(5) 1_655 . ?
O3 Ba1 B1 24.7(3) 2_665 . ?
O3 Ba1 B1 24.7(3) . . ?
O3 Ba1 B1 131.4(4) 2_655 . ?
O3 Ba1 B1 88.6(3) 1_655 1_545 ?
O3 Ba1 B1 131.4(4) . 1_655 ?
O3 Ba1 B1 24.7(3) 3 1_545 ?
O3 Ba1 B1 88.6(3) 3 . ?
O3 Ba1 B1 131.4(4) 3_665 1_545 ?
O3 Ba1 B1 24.7(3) 3_665 1_655 ?
O3 Ba1 B1 88.6(3) . 1_545 ?
O3 Ba1 B1 88.6(3) 2_665 1_655 ?
O3 Ba1 B1 131.4(4) 2_665 1_545 ?
O3 Ba1 B1 131.4(4) 1_655 . ?
O3 Ba1 B1 88.6(3) 2_655 1_655 ?
O3 Ba1 B1 88.6(3) 3_665 . ?
O3 Ba1 B1 24.7(3) 1_655 1_655 ?
O3 Ba1 B1 131.4(4) 3 1_655 ?
O3 Ba1 B1 24.7(3) 2_655 1_545 ?
O2 Ba1 O3 107.1(2) 3_665 2_655 ?
O2 Ba1 O3 107.1(2) 2_655 1_655 ?
O2 Ba1 O3 73.5(3) 3_665 1_655 ?
O2 Ba1 O3 137.8(3) 3_665 . ?
O2 Ba1 O3 73.5(3) . 2_665 ?
O2 Ba1 O3 107.1(3) 2_655 . ?
O2 Ba1 O3 137.8(3) 2_655 3_665 ?
O2 Ba1 O3 73.5(3) . . ?
O2 Ba1 O3 137.8(3) 2_655 2_665 ?
O2 Ba1 O3 137.8(3) 3_665 3 ?
O2 Ba1 O3 137.8(3) . 2_655 ?
O2 Ba1 O3 137.8(3) . 1_655 ?
O2 Ba1 O3 73.5(3) 3_665 3_665 ?
O2 Ba1 O3 73.5(3) 2_655 3 ?
O2 Ba1 O3 107.1(3) . 3_665 ?
O2 Ba1 O3 107.1(3) . 3 ?
O2 Ba1 O3 107.1(3) 3_665 2_665 ?
O2 Ba1 O3 73.5(3) 2_655 2_655 ?
O2 Ba1 O2 65.7(4) 3_665 2_655 ?
O2 Ba1 O2 65.7(4) 2_655 . ?
O2 Ba1 O2 65.7(4) 3_665 . ?
O2 Ba1 B1 121.3(4) 2_655 . ?
O2 Ba1 B1 67.5(6) 2_655 1_545 ?
O2 Ba1 B1 121.3(4) 2_655 1_655 ?
O2 Ba1 B1 121.3(4) . 1_655 ?
O2 Ba1 B1 121.3(4) . 1_545 ?
O2 Ba1 B1 121.3(4) 3_665 . ?
O2 Ba1 B1 67.5(6) . . ?
O2 Ba1 B1 121.3(4) 3_665 1_545 ?
O2 Ba1 B1 67.5(6) 3_665 1_655 ?
B1 Ba1 B1 112.4(5) 1_545 . ?
B1 Ba1 B1 112.4(5) 1_545 1_655 ?
B1 Ba1 B1 112.4(5) 1_655 . ?
Gd1 O3 Ba1 98.4(3) . . ?
Gd1 O3 Ba1 98.4(3) . 1_455 ?
Ba1 O3 Ba1 141.6(5) 1_455 . ?
B1 O3 Gd1 141.5(16) . . ?
B1 O3 Ba1 93.9(5) . 1_455 ?
B1 O3 Ba1 93.9(5) . . ?
Bi1 O2 Bi1 171.4(6) 1_655 1_545 ?
Bi1 O2 Ba1 86.1(3) 1_545 . ?
Bi1 O2 Ba1 86.1(3) 1_655 . ?
Ba2 O2 Bi1 88.9(3) . 1_655 ?
Ba2 O2 Bi1 88.9(3) . 1_545 ?
Ba2 O2 Ba1 101.0(5) . . ?
Ba2 O2 Pb1 88.9(3) . 1_545 ?
Ba2 O2 Pb1 88.9(3) . 1_655 ?
B2 O2 Bi1 93.8(3) . 1_655 ?
B2 O2 Bi1 93.8(3) . 1_545 ?
B2 O2 Ba2 131.2(16) . . ?
B2 O2 Ba1 127.8(15) . . ?
B2 O2 Pb1 93.8(3) . 1_545 ?
B2 O2 Pb1 93.8(3) . 1_655 ?
Pb1 O2 Ba1 86.1(3) 1_655 . ?
Pb1 O2 Ba1 86.1(3) 1_545 . ?
Pb1 O2 Pb1 171.4(6) 1_655 1_545 ?
Bi1 O1 Bi1 180.0 . 16_557 ?
Bi1 O1 Ba2 90.0 16_557 1_455 ?
Bi1 O1 Ba2 90.0 . 1_455 ?
Bi1 O1 Ba2 90.0 . 1_565 ?
Bi1 O1 Ba2 90.0 . 1_465 ?
Bi1 O1 Ba2 90.0 16_557 1_565 ?
Bi1 O1 Ba2 90.0 16_557 1_465 ?
Ba2 O1 Ba2 120.0 1_465 1_455 ?
Ba2 O1 Ba2 120.0 1_465 1_565 ?
Ba2 O1 Ba2 120.0 1_455 1_565 ?
Pb1 O1 Ba2 90.0 . 1_455 ?
Pb1 O1 Ba2 90.0 . 1_565 ?
Pb1 O1 Ba2 90.0 16_557 1_465 ?
Pb1 O1 Ba2 90.0 16_557 1_455 ?
Pb1 O1 Ba2 90.0 16_557 1_565 ?
Pb1 O1 Ba2 90.0 . 1_465 ?
Pb1 O1 Pb1 180.0 16_557 . ?
O2 B2 O2 119.97(9) 3_565 2_665 ?
O2 B2 O2 119.97(10) 2_665 . ?
O2 B2 O2 119.97(10) 3_565 . ?
Ba1 B1 Ba1 112.4(5) 1_565 . ?
Ba1 B1 Ba1 112.4(5) 1_455 . ?
Ba1 B1 Ba1 112.4(5) 1_565 1_455 ?
O3 B1 Ba1 163.9(19) 2_665 1_455 ?
O3 B1 Ba1 61.4(4) 3_565 1_565 ?
O3 B1 Ba1 163.9(19) 3_565 . ?
O3 B1 Ba1 61.4(4) 2_665 . ?
O3 B1 Ba1 61.4(4) 2_665 1_565 ?
O3 B1 Ba1 61.4(4) . . ?
O3 B1 Ba1 163.9(19) . 1_565 ?
O3 B1 Ba1 61.4(4) . 1_455 ?
O3 B1 Ba1 61.4(4) 3_565 1_455 ?
O3 B1 O3 120.00(3) . 2_665 ?
O3 B1 O3 120.00(3) 3_565 2_665 ?
O3 B1 O3 120.00(3) 3_565 . ?
Ba2 Pb1 Ba2 91.00(3) 1_465 1_565 ?
Ba1 Pb1 Ba2 68.24(2) 1_565 1_565 ?
Ba1 Pb1 Ba2 131.090(7) 1_565 1_465 ?
Ba1 Pb1 Ba2 131.090(7) 1_455 1_465 ?
Ba1 Pb1 Ba2 131.090(7) 1_465 1_565 ?
Ba1 Pb1 Ba2 68.24(2) 1_465 1_465 ?
Ba1 Pb1 Ba2 131.090(7) 1_455 1_565 ?
Ba1 Pb1 Ba1 92.21(4) 1_465 1_455 ?
Ba1 Pb1 Ba1 92.21(4) 1_465 1_565 ?
Ba1 Pb1 Ba1 92.21(4) 1_455 1_565 ?
O2 Pb1 Ba2 45.4(3) 2_665 1_565 ?
O2 Pb1 Ba2 85.8(3) 3_575 1_565 ?
O2 Pb1 Ba2 45.4(3) 1_565 1_565 ?
O2 Pb1 Ba2 136.1(3) 3_565 1_465 ?
O2 Pb1 Ba2 85.8(3) 1_455 1_465 ?
O2 Pb1 Ba2 136.1(3) 1_455 1_565 ?
O2 Pb1 Ba2 45.4(3) 3_575 1_465 ?
O2 Pb1 Ba2 136.1(3) 2_565 1_565 ?
O2 Pb1 Ba2 45.4(3) 2_565 1_465 ?
O2 Pb1 Ba2 85.8(3) 3_565 1_565 ?
O2 Pb1 Ba2 136.1(3) 2_665 1_465 ?
O2 Pb1 Ba2 85.8(3) 1_565 1_465 ?
O2 Pb1 Ba1 139.9(3) 2_665 1_465 ?
O2 Pb1 Ba1 47.7(3) 2_565 1_465 ?
O2 Pb1 Ba1 47.7(3) 2_665 1_565 ?
O2 Pb1 Ba1 139.9(3) 3_575 1_455 ?
O2 Pb1 Ba1 87.8(3) 3_575 1_565 ?
O2 Pb1 Ba1 87.8(3) 2_665 1_455 ?
O2 Pb1 Ba1 139.9(3) 1_565 1_455 ?
O2 Pb1 Ba1 47.7(3) 3_565 1_455 ?
O2 Pb1 Ba1 139.9(3) 1_455 1_565 ?
O2 Pb1 Ba1 139.9(3) 3_565 1_465 ?
O2 Pb1 Ba1 139.9(3) 2_565 1_565 ?
O2 Pb1 Ba1 47.7(3) 1_565 1_565 ?
O2 Pb1 Ba1 87.8(3) 1_565 1_465 ?
O2 Pb1 Ba1 87.8(3) 1_455 1_465 ?
O2 Pb1 Ba1 47.7(3) 1_455 1_455 ?
O2 Pb1 Ba1 47.7(3) 3_575 1_465 ?
O2 Pb1 Ba1 87.8(3) 3_565 1_565 ?
O2 Pb1 Ba1 87.8(3) 2_565 1_455 ?
O2 Pb1 O2 67.7(6) 1_455 3_565 ?
O2 Pb1 O2 119.90(3) 1_565 3_565 ?
O2 Pb1 O2 119.90(3) 1_455 2_665 ?
O2 Pb1 O2 171.4(6) 3_575 3_565 ?
O2 Pb1 O2 67.7(6) 3_575 2_565 ?
O2 Pb1 O2 119.90(3) 2_565 3_565 ?
O2 Pb1 O2 171.4(6) 2_565 2_665 ?
O2 Pb1 O2 52.2(6) 2_665 3_565 ?
O2 Pb1 O2 52.2(6) 1_455 2_565 ?
O2 Pb1 O2 171.4(6) 1_565 1_455 ?
O2 Pb1 O2 67.7(6) 1_565 2_665 ?
O2 Pb1 O2 52.2(6) 1_565 3_575 ?
O2 Pb1 O2 119.90(3) 3_575 2_665 ?
O2 Pb1 O2 119.90(3) 1_455 3_575 ?
O2 Pb1 O2 119.90(3) 1_565 2_565 ?
O1 Pb1 Ba2 55.443(19) . 1_465 ?
O1 Pb1 Ba2 55.444(19) . 1_565 ?
O1 Pb1 Ba1 123.69(3) . 1_565 ?
O1 Pb1 Ba1 123.69(3) . 1_465 ?
O1 Pb1 Ba1 123.69(3) . 1_455 ?
O1 Pb1 O2 88.1(2) . 2_665 ?
O1 Pb1 O2 88.1(2) . 1_455 ?
O1 Pb1 O2 88.1(2) . 3_565 ?
O1 Pb1 O2 88.1(2) . 1_565 ?
O1 Pb1 O2 88.1(2) . 2_565 ?
O1 Pb1 O2 88.1(2) . 3_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ba3BiPbNdO13B4
_database_code_depnum_ccdc_archive 'CCDC 2466015'
loop_
_audit_author_name
_audit_author_address
'Hongcheng Lu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Ba3 Bi Pb Nd O13 B4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ba3 Bi Pb Nd O13 B4'
_chemical_formula_weight         1223.68
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

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
nd 22.68450 2.66248 19.68470 0.21063 12.77400 15.88500 2.85137 137.90300
1.98486 -3.43100 10.93300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
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
ba 20.33610 3.21600 19.29700 0.27560 10.88800 20.20730 2.69590 167.20200
2.77310 -1.33400 8.46000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
b 2.05450 23.21850 1.33260 1.02100 1.09790 60.34980 0.70680 0.14030 -0.19320
0.00800 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.81800 8.50500
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 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
-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                   5.40402(4)
_cell_length_b                   5.40402(4)
_cell_length_c                   26.8712(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_volume                     679.596(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_crystal_density_diffrn    5.980
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 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      298
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  SmartLab
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_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        11495
_pd_meas_2theta_range_min        5.06000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_inc        0.010000

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

# 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     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  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        9.5673
_pd_proc_ls_prof_wR_factor       12.7272
_pd_proc_ls_prof_wR_expected     3.9480

#  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       31.6131
_pd_proc_ls_prof_cwR_factor      27.3301
_pd_proc_ls_prof_cwR_expected    8.4778

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

_pd_proc_ls_prof_chi2            10.3924
_pd_proc_ls_prof_echi2           9.5489

#  Items related to LS refinement

_refine_ls_R_I_factor            16.3053
_refine_ls_number_reflns         490
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   3.1

# 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        5.0618
_pd_proc_2theta_range_max        120.0018
_pd_proc_2theta_range_inc        0.010000
_pd_proc_wavelength              1.540560

_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
Nd1 0.00000 0.00000 0.50000 0.05(8) 1.00000 Uiso Nd
Bi1 0.00000 1.00000 0.66860(14) 0.08(8) 0.50000 Uiso Bi
Ba2 0.66670 0.33330 0.75000 0.05(8) 1.00000 Uiso Ba
Ba1 0.66670 0.33330 0.59001(11) 0.06(8) 1.00006 Uiso Ba
O3 0.198(2) 0.396(2) 0.5492(5) 0.08(8) 1.00004 Uiso O
O2 0.4772(9) 0.5228(9) 0.6646(6) 0.04(8) 1.00004 Uiso O
O1 0.00000 1.00000 0.75000 0.06(8) 1.00000 Uiso O
B2 0.33330 0.66670 0.6803(14) 0.02(8) 1.00006 Uiso B
B1 0.33330 0.66670 0.5495(16) 0.02(8) 1.00006 Uiso B
Pb1 0.00000 1.00000 0.66860(14) 0.08(8) 0.50000 Uiso Pb

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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
Nd1 O3 2.277(11) 1_555 ?
Nd1 O3 2.277(11) 3_555 ?
Nd1 O3 2.277(13) 5_555 ?
Nd1 O3 2.277(11) 13_556 ?
Nd1 O3 2.277(11) 15_556 ?
Nd1 O3 2.277(13) 17_556 ?
Bi1 O2 2.713(4) 1_455 ?
Bi1 O2 2.713(4) 1_565 ?
Bi1 O2 2.713(5) 3_565 ?
Bi1 O2 2.713(6) 3_665 ?
Bi1 O2 2.713(6) 5_565 ?
Bi1 O2 2.713(5) 5_575 ?
Bi1 O1 2.187(4) 1_555 ?
Ba2 O2 2.900(13) 1_555 ?
Ba2 O2 2.900(13) 3_655 ?
Ba2 O2 2.900(13) 5_665 ?
Ba2 O2 2.900(13) 14_666 ?
Ba2 O2 2.900(13) 16_556 ?
Ba2 O2 2.900(13) 18_656 ?
Ba1 O3 2.931(13) 1_555 ?
Ba1 O3 2.931(12) 1_655 ?
Ba1 O3 2.931(12) 3_655 ?
Ba1 O3 2.931(13) 3_665 ?
Ba1 O3 2.931(9) 5_555 ?
Ba1 O3 2.931(9) 5_665 ?
Ba1 O2 2.676(13) 1_555 ?
Ba1 O2 2.676(13) 3_655 ?
Ba1 O2 2.676(13) 5_665 ?
O3 Nd1 2.277(11) 1_555 ?
O3 Ba1 2.931(12) 1_455 ?
O3 Ba1 2.931(13) 1_555 ?
O3 O3 2.194(11) 3_665 ?
O3 O3 2.194(17) 5_565 ?
O3 B1 1.267(9) 1_555 ?
O2 Bi1 2.713(4) 1_545 ?
O2 Bi1 2.713(4) 1_655 ?
O2 Ba2 2.900(13) 1_555 ?
O2 Ba1 2.676(13) 1_555 ?
O2 O2 2.332(8) 3_665 ?
O2 O2 2.332(8) 5_565 ?
O2 B2 1.411(13) 1_555 ?
O2 Pb1 2.713(4) 1_545 ?
O2 Pb1 2.713(4) 1_655 ?
O1 Bi1 2.187(4) 1_555 ?
O1 Bi1 2.187(4) 14_466 ?
O1 Pb1 2.187(4) 1_555 ?
O1 Pb1 2.187(4) 14_466 ?
B2 O2 1.411(13) 1_555 ?
B2 O2 1.411(13) 3_665 ?
B2 O2 1.411(13) 5_565 ?
B1 O3 1.267(9) 1_555 ?
B1 O3 1.267(9) 3_665 ?
B1 O3 1.266(13) 5_565 ?
Pb1 O2 2.713(4) 1_455 ?
Pb1 O2 2.713(4) 1_565 ?
Pb1 O2 2.713(5) 3_565 ?
Pb1 O2 2.713(6) 3_665 ?
Pb1 O2 2.713(6) 5_565 ?
Pb1 O2 2.713(5) 5_575 ?
Pb1 O1 2.187(4) 1_555 ?

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
O3 Nd1 O3 89.7(5) 1_555 3_555 ?
O3 Nd1 O3 89.7(7) 1_555 5_555 ?
O3 Nd1 O3 180.0(9) 1_555 13_556 ?
O3 Nd1 O3 90.3(8) 1_555 15_556 ?
O3 Nd1 O3 90.3(8) 1_555 17_556 ?
O3 Nd1 O3 89.7(7) 3_555 5_555 ?
O3 Nd1 O3 90.3(8) 3_555 13_556 ?
O3 Nd1 O3 180.0(9) 3_555 15_556 ?
O3 Nd1 O3 90.3(8) 3_555 17_556 ?
O3 Nd1 O3 90.3(8) 5_555 13_556 ?
O3 Nd1 O3 90.3(8) 5_555 15_556 ?
O3 Nd1 O3 180.0(11) 5_555 17_556 ?
O3 Nd1 O3 89.7(5) 13_556 15_556 ?
O3 Nd1 O3 89.7(7) 13_556 17_556 ?
O3 Nd1 O3 89.7(7) 15_556 17_556 ?
O2 Bi1 O2 169.9(2) 1_455 1_565 ?
O2 Bi1 O2 50.93(19) 1_455 3_565 ?
O2 Bi1 O2 119.8(3) 1_455 3_665 ?
O2 Bi1 O2 69.0(2) 1_455 5_565 ?
O2 Bi1 O2 119.8(2) 1_455 5_575 ?
O2 Bi1 O1 92.3(4) 1_455 1_555 ?
O2 Bi1 O2 119.8(2) 1_565 3_565 ?
O2 Bi1 O2 69.0(2) 1_565 3_665 ?
O2 Bi1 O2 119.8(3) 1_565 5_565 ?
O2 Bi1 O2 50.93(19) 1_565 5_575 ?
O2 Bi1 O1 92.3(4) 1_565 1_555 ?
O2 Bi1 O2 169.9(4) 3_565 3_665 ?
O2 Bi1 O2 119.8(3) 3_565 5_565 ?
O2 Bi1 O2 68.97(20) 3_565 5_575 ?
O2 Bi1 O1 92.3(4) 3_565 1_555 ?
O2 Bi1 O2 50.93(19) 3_665 5_565 ?
O2 Bi1 O2 119.8(3) 3_665 5_575 ?
O2 Bi1 O1 92.3(4) 3_665 1_555 ?
O2 Bi1 O2 169.9(4) 5_565 5_575 ?
O2 Bi1 O1 92.3(4) 5_565 1_555 ?
O2 Bi1 O1 92.3(4) 5_575 1_555 ?
O2 Ba2 O2 64.0(4) 1_555 3_655 ?
O2 Ba2 O2 64.0(4) 1_555 5_665 ?
O2 Ba2 O2 144.4(8) 1_555 14_666 ?
O2 Ba2 O2 104.6(8) 1_555 16_556 ?
O2 Ba2 O2 144.4(8) 1_555 18_656 ?
O2 Ba2 O2 64.0(4) 3_655 5_665 ?
O2 Ba2 O2 144.4(8) 3_655 14_666 ?
O2 Ba2 O2 144.4(8) 3_655 16_556 ?
O2 Ba2 O2 104.6(8) 3_655 18_656 ?
O2 Ba2 O2 104.6(8) 5_665 14_666 ?
O2 Ba2 O2 144.4(8) 5_665 16_556 ?
O2 Ba2 O2 144.4(8) 5_665 18_656 ?
O2 Ba2 O2 64.0(4) 14_666 16_556 ?
O2 Ba2 O2 64.0(4) 14_666 18_656 ?
O2 Ba2 O2 64.0(4) 16_556 18_656 ?
O3 Ba1 O3 134.4(7) 1_555 1_655 ?
O3 Ba1 O3 106.9(7) 1_555 3_655 ?
O3 Ba1 O3 66.4(5) 1_555 5_555 ?
O3 Ba1 O3 106.9(5) 1_555 5_665 ?
O3 Ba1 O2 73.6(6) 1_555 1_555 ?
O3 Ba1 O2 110.3(7) 1_555 3_655 ?
O3 Ba1 O2 140.9(7) 1_555 5_665 ?
O3 Ba1 O3 66.4(4) 1_655 3_655 ?
O3 Ba1 O3 106.9(7) 1_655 3_665 ?
O3 Ba1 O3 106.9(5) 1_655 5_555 ?
O3 Ba1 O2 140.9(7) 1_655 1_555 ?
O3 Ba1 O2 110.3(6) 1_655 3_655 ?
O3 Ba1 O2 73.6(6) 1_655 5_665 ?
O3 Ba1 O3 134.4(7) 3_655 3_665 ?
O3 Ba1 O3 106.9(5) 3_655 5_665 ?
O3 Ba1 O2 140.9(7) 3_655 1_555 ?
O3 Ba1 O2 73.6(6) 3_655 3_655 ?
O3 Ba1 O2 110.3(6) 3_655 5_665 ?
O3 Ba1 O3 106.9(5) 3_665 5_555 ?
O3 Ba1 O3 66.4(5) 3_665 5_665 ?
O3 Ba1 O2 73.6(6) 3_665 1_555 ?
O3 Ba1 O2 140.9(7) 3_665 3_655 ?
O3 Ba1 O2 110.3(7) 3_665 5_665 ?
O3 Ba1 O3 134.4(5) 5_555 5_665 ?
O3 Ba1 O2 110.3(6) 5_555 1_555 ?
O3 Ba1 O2 73.6(6) 5_555 3_655 ?
O3 Ba1 O2 140.9(6) 5_555 5_665 ?
O3 Ba1 O2 110.3(6) 5_665 1_555 ?
O3 Ba1 O2 140.9(6) 5_665 3_655 ?
O3 Ba1 O2 73.6(6) 5_665 5_665 ?
O2 Ba1 O2 70.0(4) 1_555 3_655 ?
O2 Ba1 O2 70.0(4) 1_555 5_665 ?
O2 Ba1 O2 70.0(4) 3_655 5_665 ?
Nd1 O3 Ba1 97.8(4) 1_555 1_455 ?
Nd1 O3 Ba1 97.8(4) 1_555 1_555 ?
Nd1 O3 O3 134.8(6) 1_555 3_665 ?
Nd1 O3 O3 134.8(7) 1_555 5_565 ?
Nd1 O3 B1 144.9(12) 1_555 1_555 ?
Ba1 O3 Ba1 134.4(3) 1_455 1_555 ?
Ba1 O3 O3 123.2(5) 1_455 3_665 ?
Ba1 O3 O3 68.0(6) 1_455 5_565 ?
Ba1 O3 B1 95.6(9) 1_455 1_555 ?
Ba1 O3 O3 68.0(5) 1_555 3_665 ?
Ba1 O3 O3 123.2(7) 1_555 5_565 ?
Ba1 O3 B1 95.6(9) 1_555 1_555 ?
O3 O3 O3 60.0(7) 3_665 5_565 ?
Bi1 O2 Bi1 169.89(11) 1_545 1_655 ?
Bi1 O2 Ba2 85.4(3) 1_545 1_555 ?
Bi1 O2 Ba1 88.7(3) 1_545 1_555 ?
Bi1 O2 O2 124.5(3) 1_545 3_665 ?
Bi1 O2 O2 64.5(2) 1_545 5_565 ?
Bi1 O2 B2 93.6(6) 1_545 1_555 ?
Bi1 O2 Pb1 169.89(11) 1_545 1_655 ?
Bi1 O2 Ba2 85.4(3) 1_655 1_555 ?
Bi1 O2 Ba1 88.7(3) 1_655 1_555 ?
Bi1 O2 O2 64.5(2) 1_655 3_665 ?
Bi1 O2 O2 124.5(3) 1_655 5_565 ?
Bi1 O2 B2 93.6(6) 1_655 1_555 ?
Bi1 O2 Pb1 169.89(11) 1_655 1_545 ?
Ba2 O2 Ba1 100.8(4) 1_555 1_555 ?
Ba2 O2 O2 122.0(5) 1_555 3_665 ?
Ba2 O2 O2 122.0(5) 1_555 5_565 ?
Ba2 O2 B2 110.3(12) 1_555 1_555 ?
Ba2 O2 Pb1 85.4(3) 1_555 1_545 ?
Ba2 O2 Pb1 85.4(3) 1_555 1_655 ?
Ba1 O2 O2 125.0(5) 1_555 3_665 ?
Ba1 O2 O2 125.0(5) 1_555 5_565 ?
Ba1 O2 B2 148.9(15) 1_555 1_555 ?
Ba1 O2 Pb1 88.7(3) 1_555 1_545 ?
Ba1 O2 Pb1 88.7(3) 1_555 1_655 ?
O2 O2 O2 60.0(3) 3_665 5_565 ?
O2 O2 Pb1 124.5(3) 3_665 1_545 ?
O2 O2 Pb1 64.5(2) 3_665 1_655 ?
O2 O2 Pb1 64.5(2) 5_565 1_545 ?
O2 O2 Pb1 124.5(3) 5_565 1_655 ?
B2 O2 Pb1 93.6(6) 1_555 1_545 ?
B2 O2 Pb1 93.6(6) 1_555 1_655 ?
Pb1 O2 Pb1 169.89(11) 1_545 1_655 ?
Bi1 O1 Bi1 180.0(3) 1_555 14_466 ?
Bi1 O1 Pb1 180.0(3) 1_555 14_466 ?
Bi1 O1 Pb1 180.0(3) 14_466 1_555 ?
Pb1 O1 Pb1 180.0(3) 1_555 14_466 ?
O2 B2 O2 111.5(9) 1_555 3_665 ?
O2 B2 O2 111.5(9) 1_555 5_565 ?
O2 B2 O2 111.5(8) 3_665 5_565 ?
O3 B1 O3 120.0(10) 1_555 3_665 ?
O3 B1 O3 120.0(15) 1_555 5_565 ?
O3 B1 O3 120.0(15) 3_665 5_565 ?
O2 Pb1 O2 169.9(2) 1_455 1_565 ?
O2 Pb1 O2 50.93(19) 1_455 3_565 ?
O2 Pb1 O2 119.8(3) 1_455 3_665 ?
O2 Pb1 O2 69.0(2) 1_455 5_565 ?
O2 Pb1 O2 119.8(2) 1_455 5_575 ?
O2 Pb1 O1 92.3(4) 1_455 1_555 ?
O2 Pb1 O2 119.8(2) 1_565 3_565 ?
O2 Pb1 O2 69.0(2) 1_565 3_665 ?
O2 Pb1 O2 119.8(3) 1_565 5_565 ?
O2 Pb1 O2 50.93(19) 1_565 5_575 ?
O2 Pb1 O1 92.3(4) 1_565 1_555 ?
O2 Pb1 O2 169.9(4) 3_565 3_665 ?
O2 Pb1 O2 119.8(3) 3_565 5_565 ?
O2 Pb1 O2 68.97(20) 3_565 5_575 ?
O2 Pb1 O1 92.3(4) 3_565 1_555 ?
O2 Pb1 O2 50.93(19) 3_665 5_565 ?
O2 Pb1 O2 119.8(3) 3_665 5_575 ?
O2 Pb1 O1 92.3(4) 3_665 1_555 ?
O2 Pb1 O2 169.9(4) 5_565 5_575 ?
O2 Pb1 O1 92.3(4) 5_565 1_555 ?
O2 Pb1 O1 92.3(4) 5_575 1_555 ?

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

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
####################################################################### 
# 
# 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_Ba3BiPbPrB4O13
_database_code_depnum_ccdc_archive 'CCDC 2466016'
loop_
_audit_author_name
_audit_author_address
'Hongcheng Lu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B4 Ba3 Bi1 Pr1 O13 Pb1'
_chemical_formula_sum            'B4 Ba3 Bi Pr O13 Pb'
_chemical_formula_weight         1220.34
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   5.3940(12)
_cell_length_b                   5.3940(12)
_cell_length_c                   26.940(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     678.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    332
_cell_measurement_theta_min      4.3160
_cell_measurement_theta_max      23.1930

_exptl_crystal_description       lamellar
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.970
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    37.418
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1879
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         24.968
_diffrn_reflns_theta_full        24.968
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             279
_reflns_number_gt                179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+43.1356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         279
_refine_ls_number_parameters     33
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ba2 Ba 0.6667 0.3333 0.2500 0.0204(10) Uani 1 12 d S T P . .
Pb1 Pb 0.0000 1.0000 0.33028(8) 0.0416(8) Uani 0.500(6) 6 d S T P A 1
Pr1 Pr 0.0000 1.0000 0.5000 0.0246(11) Uani 1 12 d S T P . .
Ba1 Ba 0.6667 0.3333 0.40851(11) 0.0284(10) Uani 1 6 d S T P . .
B1 B 0.3333 0.6667 0.449(2) 0.048(19) Uani 1 6 d S T P . .
O2 O 0.479(2) 0.521(2) 0.3268(6) 0.027(4) Uani 1 2 d S T P . .
O1 O 0.0000 1.0000 0.2500 0.040(14) Uani 1 12 d S T P . .
O3 O 0.623(4) 0.811(2) 0.4449(8) 0.045(6) Uani 1 2 d S T P . .
B2 B 0.3333 0.6667 0.3253(15) 0.005(7) Uani 1 6 d S TU P . .
Bi1 Bi 0.0000 1.0000 0.33028(8) 0.0416(8) Uani 0.500(6) 6 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ba2 O2 2.712(17) 17_656 ?
Ba2 O2 2.712(17) 3_665 ?
Ba2 O2 2.712(17) 18_666 ?
Ba2 O2 2.712(17) 2_655 ?
Ba2 O2 2.712(17) 16_556 ?
Ba2 O2 2.712(17) . ?
Ba2 O1 3.1142(7) 1_645 ?
Ba2 O1 3.1142(7) 1_655 ?
Ba2 O1 3.1142(7) 1_545 ?
Ba2 Bi1 3.7916(14) 16_646 ?
Ba2 Pb1 3.7916(14) 1_645 ?
Ba2 Bi1 3.7916(14) 1_645 ?
Pb1 O1 2.163(2) . ?
Pb1 O2 2.7059(16) 1_455 ?
Pb1 O2 2.7059(16) 1_565 ?
Pb1 O2 2.7059(15) 2_565 ?
Pb1 O2 2.7059(16) 3_575 ?
Pb1 O2 2.7059(17) 3_565 ?
Pb1 O2 2.7059(17) 2_665 ?
Pb1 Ba1 3.760(2) 1_465 ?
Pb1 Ba1 3.760(2) 1_565 ?
Pb1 Ba1 3.760(2) 1_455 ?
Pb1 Ba2 3.7916(14) 1_465 ?
Pb1 Ba2 3.7916(14) 1_455 ?
Pr1 O3 2.303(19) 13_676 ?
Pr1 O3 2.303(19) 1_455 ?
Pr1 O3 2.303(18) 14_466 ?
Pr1 O3 2.303(18) 2_665 ?
Pr1 O3 2.303(19) 15_556 ?
Pr1 O3 2.303(19) 3_575 ?
Pr1 Ba1 3.9715(19) 13_666 ?
Pr1 Ba1 3.9715(19) 1_465 ?
Pr1 Ba1 3.9716(19) 1_455 ?
Pr1 Ba1 3.9715(19) 13_676 ?
Pr1 Ba1 3.9715(19) 13_566 ?
Pr1 Ba1 3.9715(19) 1_565 ?
Ba1 O2 2.816(17) . ?
Ba1 O2 2.816(17) 2_655 ?
Ba1 O2 2.816(17) 3_665 ?
Ba1 O3 2.877(8) 3_665 ?
Ba1 O3 2.877(8) 1_545 ?
Ba1 O3 2.877(8) 2_765 ?
Ba1 O3 2.877(8) 2_655 ?
Ba1 O3 2.877(8) 3_565 ?
Ba1 O3 2.877(8) . ?
Ba1 B1 3.296(19) 1_655 ?
Ba1 B1 3.296(19) 1_545 ?
Ba1 B1 3.296(19) . ?
B1 O3 1.355(19) 2_665 ?
B1 O3 1.36(2) . ?
B1 O3 1.36(2) 3_565 ?
B1 Ba1 3.296(19) 1_455 ?
B1 Ba1 3.296(19) 1_565 ?
O2 B2 1.360(19) . ?
O2 Bi1 2.7059(16) 1_655 ?
O2 Pb1 2.7059(16) 1_655 ?
O2 Bi1 2.7059(16) 1_545 ?
O2 Pb1 2.7059(16) 1_545 ?
O1 Bi1 2.163(2) 16_556 ?
O1 Pb1 2.163(2) 16_556 ?
O1 Bi1 2.163(2) . ?
O1 Ba2 3.1142(7) 1_465 ?
O1 Ba2 3.1142(7) 1_455 ?
O1 Ba2 3.1142(7) 1_565 ?
O3 Pr1 2.303(18) 1_655 ?
O3 Ba1 2.877(8) 1_565 ?
B2 O2 1.36(2) 2_665 ?
B2 O2 1.36(2) 3_565 ?
Bi1 O2 2.7059(16) 1_455 ?
Bi1 O2 2.7059(16) 1_565 ?
Bi1 O2 2.7059(15) 2_565 ?
Bi1 O2 2.7059(16) 3_575 ?
Bi1 O2 2.7059(17) 3_565 ?
Bi1 O2 2.7059(17) 2_665 ?
Bi1 Ba1 3.760(2) 1_465 ?
Bi1 Ba1 3.760(2) 1_565 ?
Bi1 Ba1 3.760(2) 1_455 ?
Bi1 Ba2 3.7916(14) 1_465 ?
Bi1 Ba2 3.7916(14) 1_455 ?

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
O2 Ba2 O2 142.3(3) 17_656 3_665 ?
O2 Ba2 O2 68.2(6) 17_656 18_666 ?
O2 Ba2 O2 99.4(8) 3_665 18_666 ?
O2 Ba2 O2 99.4(8) 17_656 2_655 ?
O2 Ba2 O2 68.2(6) 3_665 2_655 ?
O2 Ba2 O2 142.3(3) 18_666 2_655 ?
O2 Ba2 O2 68.2(6) 17_656 16_556 ?
O2 Ba2 O2 142.3(3) 3_665 16_556 ?
O2 Ba2 O2 68.2(6) 18_666 16_556 ?
O2 Ba2 O2 142.3(3) 2_655 16_556 ?
O2 Ba2 O2 142.3(3) 17_656 . ?
O2 Ba2 O2 68.2(6) 3_665 . ?
O2 Ba2 O2 142.3(3) 18_666 . ?
O2 Ba2 O2 68.2(6) 2_655 . ?
O2 Ba2 O2 99.4(8) 16_556 . ?
O2 Ba2 O1 71.13(15) 17_656 1_645 ?
O2 Ba2 O1 71.13(15) 3_665 1_645 ?
O2 Ba2 O1 71.13(15) 18_666 1_645 ?
O2 Ba2 O1 71.13(15) 2_655 1_645 ?
O2 Ba2 O1 130.3(4) 16_556 1_645 ?
O2 Ba2 O1 130.3(4) . 1_645 ?
O2 Ba2 O1 130.3(4) 17_656 1_655 ?
O2 Ba2 O1 71.13(15) 3_665 1_655 ?
O2 Ba2 O1 71.13(15) 18_666 1_655 ?
O2 Ba2 O1 130.3(4) 2_655 1_655 ?
O2 Ba2 O1 71.13(15) 16_556 1_655 ?
O2 Ba2 O1 71.13(15) . 1_655 ?
O1 Ba2 O1 120.0 1_645 1_655 ?
O2 Ba2 O1 71.13(15) 17_656 1_545 ?
O2 Ba2 O1 130.3(4) 3_665 1_545 ?
O2 Ba2 O1 130.3(4) 18_666 1_545 ?
O2 Ba2 O1 71.13(15) 2_655 1_545 ?
O2 Ba2 O1 71.13(15) 16_556 1_545 ?
O2 Ba2 O1 71.13(15) . 1_545 ?
O1 Ba2 O1 120.0 1_645 1_545 ?
O1 Ba2 O1 120.0 1_655 1_545 ?
O2 Ba2 Bi1 45.52(3) 17_656 16_646 ?
O2 Ba2 Bi1 99.7(3) 3_665 16_646 ?
O2 Ba2 Bi1 45.52(3) 18_666 16_646 ?
O2 Ba2 Bi1 99.7(3) 2_655 16_646 ?
O2 Ba2 Bi1 95.5(4) 16_556 16_646 ?
O2 Ba2 Bi1 165.1(4) . 16_646 ?
O1 Ba2 Bi1 34.78(3) 1_645 16_646 ?
O1 Ba2 Bi1 114.247(9) 1_655 16_646 ?
O1 Ba2 Bi1 114.247(9) 1_545 16_646 ?
O2 Ba2 Pb1 99.7(3) 17_656 1_645 ?
O2 Ba2 Pb1 45.52(3) 3_665 1_645 ?
O2 Ba2 Pb1 99.7(3) 18_666 1_645 ?
O2 Ba2 Pb1 45.52(3) 2_655 1_645 ?
O2 Ba2 Pb1 165.1(4) 16_556 1_645 ?
O2 Ba2 Pb1 95.5(4) . 1_645 ?
O1 Ba2 Pb1 34.78(3) 1_645 1_645 ?
O1 Ba2 Pb1 114.247(9) 1_655 1_645 ?
O1 Ba2 Pb1 114.247(9) 1_545 1_645 ?
O2 Ba2 Bi1 99.7(3) 17_656 1_645 ?
O2 Ba2 Bi1 45.52(3) 3_665 1_645 ?
O2 Ba2 Bi1 99.7(3) 18_666 1_645 ?
O2 Ba2 Bi1 45.52(3) 2_655 1_645 ?
O2 Ba2 Bi1 165.1(4) 16_556 1_645 ?
O2 Ba2 Bi1 95.5(4) . 1_645 ?
O1 Ba2 Bi1 34.78(3) 1_645 1_645 ?
O1 Ba2 Bi1 114.247(9) 1_655 1_645 ?
O1 Ba2 Bi1 114.247(9) 1_545 1_645 ?
Bi1 Ba2 Bi1 69.56(6) 16_646 1_645 ?
O1 Pb1 O2 88.0(3) . 1_455 ?
O1 Pb1 O2 88.0(3) . 1_565 ?
O2 Pb1 O2 170.7(8) 1_455 1_565 ?
O1 Pb1 O2 88.0(3) . 2_565 ?
O2 Pb1 O2 51.6(8) 1_455 2_565 ?
O2 Pb1 O2 119.88(4) 1_565 2_565 ?
O1 Pb1 O2 88.0(3) . 3_575 ?
O2 Pb1 O2 119.88(4) 1_455 3_575 ?
O2 Pb1 O2 51.6(8) 1_565 3_575 ?
O2 Pb1 O2 68.3(8) 2_565 3_575 ?
O1 Pb1 O2 88.0(3) . 3_565 ?
O2 Pb1 O2 68.3(8) 1_455 3_565 ?
O2 Pb1 O2 119.88(4) 1_565 3_565 ?
O2 Pb1 O2 119.88(5) 2_565 3_565 ?
O2 Pb1 O2 170.7(8) 3_575 3_565 ?
O1 Pb1 O2 88.0(3) . 2_665 ?
O2 Pb1 O2 119.88(4) 1_455 2_665 ?
O2 Pb1 O2 68.3(8) 1_565 2_665 ?
O2 Pb1 O2 170.7(8) 2_565 2_665 ?
O2 Pb1 O2 119.88(5) 3_575 2_665 ?
O2 Pb1 O2 51.6(8) 3_565 2_665 ?
O1 Pb1 Ba1 124.09(5) . 1_465 ?
O2 Pb1 Ba1 87.7(4) 1_455 1_465 ?
O2 Pb1 Ba1 87.7(4) 1_565 1_465 ?
O2 Pb1 Ba1 48.3(4) 2_565 1_465 ?
O2 Pb1 Ba1 48.3(4) 3_575 1_465 ?
O2 Pb1 Ba1 139.9(4) 3_565 1_465 ?
O2 Pb1 Ba1 139.9(4) 2_665 1_465 ?
O1 Pb1 Ba1 124.09(5) . 1_565 ?
O2 Pb1 Ba1 139.9(4) 1_455 1_565 ?
O2 Pb1 Ba1 48.3(4) 1_565 1_565 ?
O2 Pb1 Ba1 139.9(4) 2_565 1_565 ?
O2 Pb1 Ba1 87.7(4) 3_575 1_565 ?
O2 Pb1 Ba1 87.7(4) 3_565 1_565 ?
O2 Pb1 Ba1 48.3(4) 2_665 1_565 ?
Ba1 Pb1 Ba1 91.65(7) 1_465 1_565 ?
O1 Pb1 Ba1 124.09(5) . 1_455 ?
O2 Pb1 Ba1 48.3(4) 1_455 1_455 ?
O2 Pb1 Ba1 139.9(4) 1_565 1_455 ?
O2 Pb1 Ba1 87.7(4) 2_565 1_455 ?
O2 Pb1 Ba1 139.9(4) 3_575 1_455 ?
O2 Pb1 Ba1 48.3(4) 3_565 1_455 ?
O2 Pb1 Ba1 87.7(4) 2_665 1_455 ?
Ba1 Pb1 Ba1 91.65(7) 1_465 1_455 ?
Ba1 Pb1 Ba1 91.65(7) 1_565 1_455 ?
O1 Pb1 Ba2 55.22(3) . 1_465 ?
O2 Pb1 Ba2 85.4(4) 1_455 1_465 ?
O2 Pb1 Ba2 85.4(4) 1_565 1_465 ?
O2 Pb1 Ba2 45.7(4) 2_565 1_465 ?
O2 Pb1 Ba2 45.7(4) 3_575 1_465 ?
O2 Pb1 Ba2 136.0(4) 3_565 1_465 ?
O2 Pb1 Ba2 136.0(4) 2_665 1_465 ?
Ba1 Pb1 Ba2 68.87(4) 1_465 1_465 ?
Ba1 Pb1 Ba2 131.286(13) 1_565 1_465 ?
Ba1 Pb1 Ba2 131.286(13) 1_455 1_465 ?
O1 Pb1 Ba2 55.22(3) . 1_455 ?
O2 Pb1 Ba2 45.7(4) 1_455 1_455 ?
O2 Pb1 Ba2 136.0(4) 1_565 1_455 ?
O2 Pb1 Ba2 85.4(4) 2_565 1_455 ?
O2 Pb1 Ba2 136.0(4) 3_575 1_455 ?
O2 Pb1 Ba2 45.7(4) 3_565 1_455 ?
O2 Pb1 Ba2 85.4(4) 2_665 1_455 ?
Ba1 Pb1 Ba2 131.286(13) 1_465 1_455 ?
Ba1 Pb1 Ba2 131.285(13) 1_565 1_455 ?
Ba1 Pb1 Ba2 68.87(4) 1_455 1_455 ?
Ba2 Pb1 Ba2 90.68(4) 1_465 1_455 ?
O3 Pr1 O3 180.0 13_676 1_455 ?
O3 Pr1 O3 83.0(8) 13_676 14_466 ?
O3 Pr1 O3 97.0(8) 1_455 14_466 ?
O3 Pr1 O3 97.0(8) 13_676 2_665 ?
O3 Pr1 O3 83.0(8) 1_455 2_665 ?
O3 Pr1 O3 180.0(8) 14_466 2_665 ?
O3 Pr1 O3 83.0(8) 13_676 15_556 ?
O3 Pr1 O3 97.0(8) 1_455 15_556 ?
O3 Pr1 O3 83.0(8) 14_466 15_556 ?
O3 Pr1 O3 97.0(8) 2_665 15_556 ?
O3 Pr1 O3 97.0(8) 13_676 3_575 ?
O3 Pr1 O3 83.0(8) 1_455 3_575 ?
O3 Pr1 O3 97.0(8) 14_466 3_575 ?
O3 Pr1 O3 83.0(8) 2_665 3_575 ?
O3 Pr1 O3 180.0(8) 15_556 3_575 ?
O3 Pr1 Ba1 45.61(16) 13_676 13_666 ?
O3 Pr1 Ba1 134.39(16) 1_455 13_666 ?
O3 Pr1 Ba1 101.6(5) 14_466 13_666 ?
O3 Pr1 Ba1 78.4(5) 2_665 13_666 ?
O3 Pr1 Ba1 45.61(16) 15_556 13_666 ?
O3 Pr1 Ba1 134.39(16) 3_575 13_666 ?
O3 Pr1 Ba1 134.39(16) 13_676 1_465 ?
O3 Pr1 Ba1 45.61(16) 1_455 1_465 ?
O3 Pr1 Ba1 78.4(5) 14_466 1_465 ?
O3 Pr1 Ba1 101.6(5) 2_665 1_465 ?
O3 Pr1 Ba1 134.39(16) 15_556 1_465 ?
O3 Pr1 Ba1 45.61(16) 3_575 1_465 ?
Ba1 Pr1 Ba1 180.00(6) 13_666 1_465 ?
O3 Pr1 Ba1 134.39(17) 13_676 1_455 ?
O3 Pr1 Ba1 45.61(17) 1_455 1_455 ?
O3 Pr1 Ba1 134.39(17) 14_466 1_455 ?
O3 Pr1 Ba1 45.61(17) 2_665 1_455 ?
O3 Pr1 Ba1 78.4(5) 15_556 1_455 ?
O3 Pr1 Ba1 101.6(5) 3_575 1_455 ?
Ba1 Pr1 Ba1 94.46(5) 13_666 1_455 ?
Ba1 Pr1 Ba1 85.54(5) 1_465 1_455 ?
O3 Pr1 Ba1 45.61(17) 13_676 13_676 ?
O3 Pr1 Ba1 134.39(17) 1_455 13_676 ?
O3 Pr1 Ba1 45.61(17) 14_466 13_676 ?
O3 Pr1 Ba1 134.39(17) 2_665 13_676 ?
O3 Pr1 Ba1 101.6(5) 15_556 13_676 ?
O3 Pr1 Ba1 78.4(5) 3_575 13_676 ?
Ba1 Pr1 Ba1 85.54(5) 13_666 13_676 ?
Ba1 Pr1 Ba1 94.46(5) 1_465 13_676 ?
Ba1 Pr1 Ba1 180.0 1_455 13_676 ?
O3 Pr1 Ba1 101.6(5) 13_676 13_566 ?
O3 Pr1 Ba1 78.4(5) 1_455 13_566 ?
O3 Pr1 Ba1 45.61(17) 14_466 13_566 ?
O3 Pr1 Ba1 134.39(17) 2_665 13_566 ?
O3 Pr1 Ba1 45.61(17) 15_556 13_566 ?
O3 Pr1 Ba1 134.39(17) 3_575 13_566 ?
Ba1 Pr1 Ba1 85.54(5) 13_666 13_566 ?
Ba1 Pr1 Ba1 94.46(5) 1_465 13_566 ?
Ba1 Pr1 Ba1 94.46(5) 1_455 13_566 ?
Ba1 Pr1 Ba1 85.54(5) 13_676 13_566 ?
O3 Pr1 Ba1 78.4(5) 13_676 1_565 ?
O3 Pr1 Ba1 101.6(5) 1_455 1_565 ?
O3 Pr1 Ba1 134.39(17) 14_466 1_565 ?
O3 Pr1 Ba1 45.61(17) 2_665 1_565 ?
O3 Pr1 Ba1 134.39(17) 15_556 1_565 ?
O3 Pr1 Ba1 45.61(17) 3_575 1_565 ?
Ba1 Pr1 Ba1 94.46(5) 13_666 1_565 ?
Ba1 Pr1 Ba1 85.54(5) 1_465 1_565 ?
Ba1 Pr1 Ba1 85.54(5) 1_455 1_565 ?
Ba1 Pr1 Ba1 94.46(5) 13_676 1_565 ?
Ba1 Pr1 Ba1 180.0 13_566 1_565 ?
O2 Ba1 O2 65.3(6) . 2_655 ?
O2 Ba1 O2 65.3(6) . 3_665 ?
O2 Ba1 O2 65.3(6) 2_655 3_665 ?
O2 Ba1 O3 138.6(5) . 3_665 ?
O2 Ba1 O3 108.1(4) 2_655 3_665 ?
O2 Ba1 O3 74.9(5) 3_665 3_665 ?
O2 Ba1 O3 138.6(5) . 1_545 ?
O2 Ba1 O3 74.9(5) 2_655 1_545 ?
O2 Ba1 O3 108.1(4) 3_665 1_545 ?
O3 Ba1 O3 64.1(7) 3_665 1_545 ?
O2 Ba1 O3 108.1(4) . 2_765 ?
O2 Ba1 O3 138.6(5) 2_655 2_765 ?
O2 Ba1 O3 74.9(5) 3_665 2_765 ?
O3 Ba1 O3 48.0(7) 3_665 2_765 ?
O3 Ba1 O3 109.0(4) 1_545 2_765 ?
O2 Ba1 O3 108.1(4) . 2_655 ?
O2 Ba1 O3 74.9(5) 2_655 2_655 ?
O2 Ba1 O3 138.6(5) 3_665 2_655 ?
O3 Ba1 O3 109.0(4) 3_665 2_655 ?
O3 Ba1 O3 48.0(8) 1_545 2_655 ?
O3 Ba1 O3 139.2(8) 2_765 2_655 ?
O2 Ba1 O3 74.9(5) . 3_565 ?
O2 Ba1 O3 108.1(4) 2_655 3_565 ?
O2 Ba1 O3 138.6(4) 3_665 3_565 ?
O3 Ba1 O3 139.2(8) 3_665 3_565 ?
O3 Ba1 O3 109.0(4) 1_545 3_565 ?
O3 Ba1 O3 109.0(4) 2_765 3_565 ?
O3 Ba1 O3 64.1(7) 2_655 3_565 ?
O2 Ba1 O3 74.9(5) . . ?
O2 Ba1 O3 138.6(4) 2_655 . ?
O2 Ba1 O3 108.1(4) 3_665 . ?
O3 Ba1 O3 109.0(4) 3_665 . ?
O3 Ba1 O3 139.2(8) 1_545 . ?
O3 Ba1 O3 64.1(7) 2_765 . ?
O3 Ba1 O3 109.0(4) 2_655 . ?
O3 Ba1 O3 48.0(8) 3_565 . ?
O2 Ba1 B1 123.4(7) . 1_655 ?
O2 Ba1 B1 123.4(7) 2_655 1_655 ?
O2 Ba1 B1 70.6(10) 3_665 1_655 ?
O3 Ba1 B1 24.2(4) 3_665 1_655 ?
O3 Ba1 B1 87.5(5) 1_545 1_655 ?
O3 Ba1 B1 24.2(4) 2_765 1_655 ?
O3 Ba1 B1 128.4(8) 2_655 1_655 ?
O3 Ba1 B1 128.4(8) 3_565 1_655 ?
O3 Ba1 B1 87.5(5) . 1_655 ?
O2 Ba1 B1 123.4(7) . 1_545 ?
O2 Ba1 B1 70.6(10) 2_655 1_545 ?
O2 Ba1 B1 123.4(7) 3_665 1_545 ?
O3 Ba1 B1 87.5(5) 3_665 1_545 ?
O3 Ba1 B1 24.2(4) 1_545 1_545 ?
O3 Ba1 B1 128.4(8) 2_765 1_545 ?
O3 Ba1 B1 24.2(4) 2_655 1_545 ?
O3 Ba1 B1 87.5(5) 3_565 1_545 ?
O3 Ba1 B1 128.4(8) . 1_545 ?
B1 Ba1 B1 109.8(9) 1_655 1_545 ?
O2 Ba1 B1 70.6(10) . . ?
O2 Ba1 B1 123.4(7) 2_655 . ?
O2 Ba1 B1 123.4(7) 3_665 . ?
O3 Ba1 B1 128.4(8) 3_665 . ?
O3 Ba1 B1 128.4(8) 1_545 . ?
O3 Ba1 B1 87.5(5) 2_765 . ?
O3 Ba1 B1 87.5(5) 2_655 . ?
O3 Ba1 B1 24.2(4) 3_565 . ?
O3 Ba1 B1 24.2(4) . . ?
B1 Ba1 B1 109.8(9) 1_655 . ?
B1 Ba1 B1 109.8(9) 1_545 . ?
O3 B1 O3 119.5(7) 2_665 . ?
O3 B1 O3 119.5(7) 2_665 3_565 ?
O3 B1 O3 119.5(7) . 3_565 ?
O3 B1 Ba1 60.3(8) 2_665 1_455 ?
O3 B1 Ba1 157(4) . 1_455 ?
O3 B1 Ba1 60.3(8) 3_565 1_455 ?
O3 B1 Ba1 60.3(8) 2_665 1_565 ?
O3 B1 Ba1 60.3(8) . 1_565 ?
O3 B1 Ba1 157(4) 3_565 1_565 ?
Ba1 B1 Ba1 109.8(9) 1_455 1_565 ?
O3 B1 Ba1 157(4) 2_665 . ?
O3 B1 Ba1 60.3(8) . . ?
O3 B1 Ba1 60.3(8) 3_565 . ?
Ba1 B1 Ba1 109.8(9) 1_455 . ?
Ba1 B1 Ba1 109.8(9) 1_565 . ?
B2 O2 Bi1 94.2(4) . 1_655 ?
B2 O2 Pb1 94.2(4) . 1_655 ?
B2 O2 Bi1 94.2(4) . 1_545 ?
Bi1 O2 Bi1 170.7(8) 1_655 1_545 ?
B2 O2 Pb1 94.2(4) . 1_545 ?
Pb1 O2 Pb1 170.7(8) 1_655 1_545 ?
B2 O2 Ba2 129(2) . . ?
Bi1 O2 Ba2 88.8(4) 1_655 . ?
Pb1 O2 Ba2 88.8(4) 1_655 . ?
Bi1 O2 Ba2 88.8(4) 1_545 . ?
Pb1 O2 Ba2 88.8(4) 1_545 . ?
B2 O2 Ba1 130(2) . . ?
Bi1 O2 Ba1 85.8(4) 1_655 . ?
Pb1 O2 Ba1 85.8(4) 1_655 . ?
Bi1 O2 Ba1 85.8(4) 1_545 . ?
Pb1 O2 Ba1 85.8(4) 1_545 . ?
Ba2 O2 Ba1 101.1(6) . . ?
Pb1 O1 Pb1 180.0 16_556 . ?
Bi1 O1 Bi1 180.0 16_556 . ?
Bi1 O1 Ba2 90.0 16_556 1_465 ?
Pb1 O1 Ba2 90.0 16_556 1_465 ?
Pb1 O1 Ba2 90.0 . 1_465 ?
Bi1 O1 Ba2 90.0 . 1_465 ?
Bi1 O1 Ba2 90.0 16_556 1_455 ?
Pb1 O1 Ba2 90.0 16_556 1_455 ?
Pb1 O1 Ba2 90.0 . 1_455 ?
Bi1 O1 Ba2 90.0 . 1_455 ?
Ba2 O1 Ba2 120.000(1) 1_465 1_455 ?
Bi1 O1 Ba2 90.0 16_556 1_565 ?
Pb1 O1 Ba2 90.0 16_556 1_565 ?
Pb1 O1 Ba2 90.0 . 1_565 ?
Bi1 O1 Ba2 90.0 . 1_565 ?
Ba2 O1 Ba2 120.0 1_465 1_565 ?
Ba2 O1 Ba2 120.0 1_455 1_565 ?
B1 O3 Pr1 136(3) . 1_655 ?
B1 O3 Ba1 95.5(10) . 1_565 ?
Pr1 O3 Ba1 99.5(4) 1_655 1_565 ?
B1 O3 Ba1 95.5(10) . . ?
Pr1 O3 Ba1 99.5(4) 1_655 . ?
Ba1 O3 Ba1 139.2(8) 1_565 . ?
O2 B2 O2 119.9(2) 2_665 3_565 ?
O2 B2 O2 119.9(2) 2_665 . ?
O2 B2 O2 119.9(2) 3_565 . ?
O1 Bi1 O2 88.0(3) . 1_455 ?
O1 Bi1 O2 88.0(3) . 1_565 ?
O2 Bi1 O2 170.7(8) 1_455 1_565 ?
O1 Bi1 O2 88.0(3) . 2_565 ?
O2 Bi1 O2 51.6(8) 1_455 2_565 ?
O2 Bi1 O2 119.88(4) 1_565 2_565 ?
O1 Bi1 O2 88.0(3) . 3_575 ?
O2 Bi1 O2 119.88(4) 1_455 3_575 ?
O2 Bi1 O2 51.6(8) 1_565 3_575 ?
O2 Bi1 O2 68.3(8) 2_565 3_575 ?
O1 Bi1 O2 88.0(3) . 3_565 ?
O2 Bi1 O2 68.3(8) 1_455 3_565 ?
O2 Bi1 O2 119.88(4) 1_565 3_565 ?
O2 Bi1 O2 119.88(5) 2_565 3_565 ?
O2 Bi1 O2 170.7(8) 3_575 3_565 ?
O1 Bi1 O2 88.0(3) . 2_665 ?
O2 Bi1 O2 119.88(4) 1_455 2_665 ?
O2 Bi1 O2 68.3(8) 1_565 2_665 ?
O2 Bi1 O2 170.7(8) 2_565 2_665 ?
O2 Bi1 O2 119.88(5) 3_575 2_665 ?
O2 Bi1 O2 51.6(8) 3_565 2_665 ?
O1 Bi1 Ba1 124.09(5) . 1_465 ?
O2 Bi1 Ba1 87.7(4) 1_455 1_465 ?
O2 Bi1 Ba1 87.7(4) 1_565 1_465 ?
O2 Bi1 Ba1 48.3(4) 2_565 1_465 ?
O2 Bi1 Ba1 48.3(4) 3_575 1_465 ?
O2 Bi1 Ba1 139.9(4) 3_565 1_465 ?
O2 Bi1 Ba1 139.9(4) 2_665 1_465 ?
O1 Bi1 Ba1 124.09(5) . 1_565 ?
O2 Bi1 Ba1 139.9(4) 1_455 1_565 ?
O2 Bi1 Ba1 48.3(4) 1_565 1_565 ?
O2 Bi1 Ba1 139.9(4) 2_565 1_565 ?
O2 Bi1 Ba1 87.7(4) 3_575 1_565 ?
O2 Bi1 Ba1 87.7(4) 3_565 1_565 ?
O2 Bi1 Ba1 48.3(4) 2_665 1_565 ?
Ba1 Bi1 Ba1 91.65(7) 1_465 1_565 ?
O1 Bi1 Ba1 124.09(5) . 1_455 ?
O2 Bi1 Ba1 48.3(4) 1_455 1_455 ?
O2 Bi1 Ba1 139.9(4) 1_565 1_455 ?
O2 Bi1 Ba1 87.7(4) 2_565 1_455 ?
O2 Bi1 Ba1 139.9(4) 3_575 1_455 ?
O2 Bi1 Ba1 48.3(4) 3_565 1_455 ?
O2 Bi1 Ba1 87.7(4) 2_665 1_455 ?
Ba1 Bi1 Ba1 91.65(7) 1_465 1_455 ?
Ba1 Bi1 Ba1 91.65(7) 1_565 1_455 ?
O1 Bi1 Ba2 55.22(3) . 1_465 ?
O2 Bi1 Ba2 85.4(4) 1_455 1_465 ?
O2 Bi1 Ba2 85.4(4) 1_565 1_465 ?
O2 Bi1 Ba2 45.7(4) 2_565 1_465 ?
O2 Bi1 Ba2 45.7(4) 3_575 1_465 ?
O2 Bi1 Ba2 136.0(4) 3_565 1_465 ?
O2 Bi1 Ba2 136.0(4) 2_665 1_465 ?
Ba1 Bi1 Ba2 68.87(4) 1_465 1_465 ?
Ba1 Bi1 Ba2 131.286(13) 1_565 1_465 ?
Ba1 Bi1 Ba2 131.286(13) 1_455 1_465 ?
O1 Bi1 Ba2 55.22(3) . 1_455 ?
O2 Bi1 Ba2 45.7(4) 1_455 1_455 ?
O2 Bi1 Ba2 136.0(4) 1_565 1_455 ?
O2 Bi1 Ba2 85.4(4) 2_565 1_455 ?
O2 Bi1 Ba2 136.0(4) 3_575 1_455 ?
O2 Bi1 Ba2 45.7(4) 3_565 1_455 ?
O2 Bi1 Ba2 85.4(4) 2_665 1_455 ?
Ba1 Bi1 Ba2 131.286(13) 1_465 1_455 ?
Ba1 Bi1 Ba2 131.285(13) 1_565 1_455 ?
Ba1 Bi1 Ba2 68.87(4) 1_455 1_455 ?
Ba2 Bi1 Ba2 90.68(4) 1_465 1_455 ?

_refine_diff_density_max         1.718
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.360

