# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2061400'
loop_
_audit_author_name
_audit_author_address
'Kwang-Hwa Lii'
;National Central University
Taiwan
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        Ba3PbTe6O16
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba9 O48 Pb3 Te18'
_chemical_formula_weight         4922.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   7.3068(3)
_cell_length_b                   7.3068(3)
_cell_length_c                   28.5210(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1318.71(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    187
_cell_measurement_theta_min      2.2532
_cell_measurement_theta_max      26.9474

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.198
_exptl_crystal_F_000             2070
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    26.009
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6042
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS 3.0 microfocus X-ray source'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5683
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         28.166
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             733
_reflns_number_gt                679
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0179P)²+61.2934P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         733
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_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
Pb01 Pb 0.666667 0.333333 0.333333 0.01363(16) Uani 1 6 d S T P . .
Ba1 Ba 0.000000 0.000000 0.500000 0.00915(19) Uani 1 6 d S T P . .
Ba2 Ba 0.333333 0.666667 0.30750(2) 0.01378(17) Uani 1 3 d S T P . .
Te1 Te 0.52069(7) 0.52388(7) 0.43537(2) 0.01052(13) Uani 1 1 d . . . . .
O1 O 0.5717(8) 0.5951(8) 0.37255(16) 0.0147(10) Uani 1 1 d . . . . .
O2 O 0.2654(8) 0.2661(8) 0.43495(17) 0.0158(10) Uani 1 1 d . . . . .
O3 O 0.333333 0.666667 0.4405(3) 0.0170(18) Uani 1 3 d S T P . .
O4 O 0.666667 0.333333 0.4272(3) 0.0119(16) Uani 1 3 d S T P . .


_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
Pb01 O1 2.592(5) 3_665 ?
Pb01 O1 2.592(5) 2_655 ?
Pb01 O1 2.592(5) 18_545 ?
Pb01 O1 2.592(5) . ?
Pb01 O1 2.592(5) 17 ?
Pb01 O1 2.592(5) 16_655 ?
Pb01 O4 2.677(8) 16_655 ?
Pb01 O4 2.677(8) . ?
Ba1 O2 2.686(5) 12_556 ?
Ba1 O2 2.686(5) 3 ?
Ba1 O2 2.686(5) 11_556 ?
Ba1 O2 2.686(5) 2 ?
Ba1 O2 2.686(5) 10_556 ?
Ba1 O2 2.686(5) . ?
Ba1 Te1 3.9474(4) 1_445 ?
Ba1 Te1 3.9474(4) 10_666 ?
Ba1 Te1 3.9474(4) 2_655 ?
Ba1 Te1 3.9474(4) 12_546 ?
Ba1 Te1 3.9474(4) 3_565 ?
Ba1 Te1 3.9474(4) 11_456 ?
Ba2 O1 2.768(5) 2_665 ?
Ba2 O1 2.768(5) 3_565 ?
Ba2 O1 2.768(5) . ?
Ba2 O2 2.906(5) 18 ?
Ba2 O2 2.906(5) 16 ?
Ba2 O2 2.906(5) 17 ?
Ba2 O1 3.071(5) 17_455 ?
Ba2 O1 3.071(5) 16_665 ?
Ba2 O1 3.071(5) 18_545 ?
Ba2 Ba2 4.4685(5) 16_565 ?
Ba2 Ba2 4.4685(5) 16_665 ?
Te1 O1 1.851(5) . ?
Te1 O2 1.875(5) . ?
Te1 O3 2.1006(8) . ?
Te1 O4 2.1483(10) . ?

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
O1 Pb01 O1 102.75(12) 3_665 2_655 ?
O1 Pb01 O1 180.0 3_665 18_545 ?
O1 Pb01 O1 77.25(12) 2_655 18_545 ?
O1 Pb01 O1 102.75(12) 3_665 . ?
O1 Pb01 O1 102.75(12) 2_655 . ?
O1 Pb01 O1 77.26(12) 18_545 . ?
O1 Pb01 O1 77.25(12) 3_665 17 ?
O1 Pb01 O1 180.0 2_655 17 ?
O1 Pb01 O1 102.75(12) 18_545 17 ?
O1 Pb01 O1 77.25(12) . 17 ?
O1 Pb01 O1 77.25(12) 3_665 16_655 ?
O1 Pb01 O1 77.25(12) 2_655 16_655 ?
O1 Pb01 O1 102.74(12) 18_545 16_655 ?
O1 Pb01 O1 180.0 . 16_655 ?
O1 Pb01 O1 102.74(12) 17 16_655 ?
O1 Pb01 O4 115.57(10) 3_665 16_655 ?
O1 Pb01 O4 115.57(10) 2_655 16_655 ?
O1 Pb01 O4 64.43(10) 18_545 16_655 ?
O1 Pb01 O4 115.57(10) . 16_655 ?
O1 Pb01 O4 64.43(10) 17 16_655 ?
O1 Pb01 O4 64.43(10) 16_655 16_655 ?
O1 Pb01 O4 64.43(10) 3_665 . ?
O1 Pb01 O4 64.43(10) 2_655 . ?
O1 Pb01 O4 115.57(10) 18_545 . ?
O1 Pb01 O4 64.43(10) . . ?
O1 Pb01 O4 115.57(10) 17 . ?
O1 Pb01 O4 115.57(10) 16_655 . ?
O4 Pb01 O4 180.0 16_655 . ?
O2 Ba1 O2 180.0 12_556 3 ?
O2 Ba1 O2 77.53(16) 12_556 11_556 ?
O2 Ba1 O2 102.47(16) 3 11_556 ?
O2 Ba1 O2 102.47(16) 12_556 2 ?
O2 Ba1 O2 77.53(16) 3 2 ?
O2 Ba1 O2 180.0 11_556 2 ?
O2 Ba1 O2 77.53(16) 12_556 10_556 ?
O2 Ba1 O2 102.47(16) 3 10_556 ?
O2 Ba1 O2 77.53(16) 11_556 10_556 ?
O2 Ba1 O2 102.47(16) 2 10_556 ?
O2 Ba1 O2 102.47(16) 12_556 . ?
O2 Ba1 O2 77.53(16) 3 . ?
O2 Ba1 O2 102.47(16) 11_556 . ?
O2 Ba1 O2 77.53(16) 2 . ?
O2 Ba1 O2 180.00(15) 10_556 . ?
O2 Ba1 Te1 129.63(11) 12_556 1_445 ?
O2 Ba1 Te1 50.37(11) 3 1_445 ?
O2 Ba1 Te1 130.29(11) 11_556 1_445 ?
O2 Ba1 Te1 49.71(11) 2 1_445 ?
O2 Ba1 Te1 71.53(11) 10_556 1_445 ?
O2 Ba1 Te1 108.47(11) . 1_445 ?
O2 Ba1 Te1 50.37(11) 12_556 10_666 ?
O2 Ba1 Te1 129.63(11) 3 10_666 ?
O2 Ba1 Te1 49.71(11) 11_556 10_666 ?
O2 Ba1 Te1 130.29(11) 2 10_666 ?
O2 Ba1 Te1 108.47(11) 10_556 10_666 ?
O2 Ba1 Te1 71.53(11) . 10_666 ?
Te1 Ba1 Te1 180.0 1_445 10_666 ?
O2 Ba1 Te1 130.29(11) 12_556 2_655 ?
O2 Ba1 Te1 49.71(11) 3 2_655 ?
O2 Ba1 Te1 71.53(10) 11_556 2_655 ?
O2 Ba1 Te1 108.47(10) 2 2_655 ?
O2 Ba1 Te1 129.63(11) 10_556 2_655 ?
O2 Ba1 Te1 50.37(11) . 2_655 ?
Te1 Ba1 Te1 99.958(8) 1_445 2_655 ?
Te1 Ba1 Te1 80.042(8) 10_666 2_655 ?
O2 Ba1 Te1 108.47(10) 12_556 12_546 ?
O2 Ba1 Te1 71.53(10) 3 12_546 ?
O2 Ba1 Te1 50.37(11) 11_556 12_546 ?
O2 Ba1 Te1 129.63(11) 2 12_546 ?
O2 Ba1 Te1 49.71(11) 10_556 12_546 ?
O2 Ba1 Te1 130.29(11) . 12_546 ?
Te1 Ba1 Te1 80.042(8) 1_445 12_546 ?
Te1 Ba1 Te1 99.958(8) 10_666 12_546 ?
Te1 Ba1 Te1 80.042(8) 2_655 12_546 ?
O2 Ba1 Te1 71.53(10) 12_556 3_565 ?
O2 Ba1 Te1 108.47(10) 3 3_565 ?
O2 Ba1 Te1 129.63(11) 11_556 3_565 ?
O2 Ba1 Te1 50.37(11) 2 3_565 ?
O2 Ba1 Te1 130.29(11) 10_556 3_565 ?
O2 Ba1 Te1 49.71(11) . 3_565 ?
Te1 Ba1 Te1 99.958(8) 1_445 3_565 ?
Te1 Ba1 Te1 80.042(8) 10_666 3_565 ?
Te1 Ba1 Te1 99.958(8) 2_655 3_565 ?
Te1 Ba1 Te1 180.0 12_546 3_565 ?
O2 Ba1 Te1 49.71(11) 12_556 11_456 ?
O2 Ba1 Te1 130.29(11) 3 11_456 ?
O2 Ba1 Te1 108.47(10) 11_556 11_456 ?
O2 Ba1 Te1 71.53(10) 2 11_456 ?
O2 Ba1 Te1 50.37(11) 10_556 11_456 ?
O2 Ba1 Te1 129.63(11) . 11_456 ?
Te1 Ba1 Te1 80.042(8) 1_445 11_456 ?
Te1 Ba1 Te1 99.958(8) 10_666 11_456 ?
Te1 Ba1 Te1 180.0 2_655 11_456 ?
Te1 Ba1 Te1 99.958(8) 12_546 11_456 ?
Te1 Ba1 Te1 80.042(8) 3_565 11_456 ?
O1 Ba2 O1 79.98(15) 2_665 3_565 ?
O1 Ba2 O1 79.98(15) 2_665 . ?
O1 Ba2 O1 79.98(15) 3_565 . ?
O1 Ba2 O2 90.87(14) 2_665 18 ?
O1 Ba2 O2 130.15(14) 3_565 18 ?
O1 Ba2 O2 146.72(15) . 18 ?
O1 Ba2 O2 146.72(14) 2_665 16 ?
O1 Ba2 O2 90.87(14) 3_565 16 ?
O1 Ba2 O2 130.15(14) . 16 ?
O2 Ba2 O2 70.72(15) 18 16 ?
O1 Ba2 O2 130.15(15) 2_665 17 ?
O1 Ba2 O2 146.72(14) 3_565 17 ?
O1 Ba2 O2 90.87(14) . 17 ?
O2 Ba2 O2 70.72(15) 18 17 ?
O2 Ba2 O2 70.72(15) 16 17 ?
O1 Ba2 O1 80.27(14) 2_665 17_455 ?
O1 Ba2 O1 67.08(18) 3_565 17_455 ?
O1 Ba2 O1 143.96(8) . 17_455 ?
O2 Ba2 O1 63.08(13) 18 17_455 ?
O2 Ba2 O1 66.77(13) 16 17_455 ?
O2 Ba2 O1 124.73(13) 17 17_455 ?
O1 Ba2 O1 67.08(18) 2_665 16_665 ?
O1 Ba2 O1 143.96(8) 3_565 16_665 ?
O1 Ba2 O1 80.27(14) . 16_665 ?
O2 Ba2 O1 66.77(13) 18 16_665 ?
O2 Ba2 O1 124.73(13) 16 16_665 ?
O2 Ba2 O1 63.08(14) 17 16_665 ?
O1 Ba2 O1 118.48(4) 17_455 16_665 ?
O1 Ba2 O1 143.96(8) 2_665 18_545 ?
O1 Ba2 O1 80.27(14) 3_565 18_545 ?
O1 Ba2 O1 67.08(18) . 18_545 ?
O2 Ba2 O1 124.73(13) 18 18_545 ?
O2 Ba2 O1 63.08(13) 16 18_545 ?
O2 Ba2 O1 66.77(13) 17 18_545 ?
O1 Ba2 O1 118.48(4) 17_455 18_545 ?
O1 Ba2 O1 118.48(4) 16_665 18_545 ?
O1 Ba2 Ba1 132.09(10) 2_665 7_554 ?
O1 Ba2 Ba1 132.09(10) 3_565 7_554 ?
O1 Ba2 Ba1 132.09(10) . 7_554 ?
O2 Ba2 Ba1 41.93(10) 18 7_554 ?
O2 Ba2 Ba1 41.93(10) 16 7_554 ?
O2 Ba2 Ba1 41.93(10) 17 7_554 ?
O1 Ba2 Ba1 82.86(9) 17_455 7_554 ?
O1 Ba2 Ba1 82.86(9) 16_665 7_554 ?
O1 Ba2 Ba1 82.86(9) 18_545 7_554 ?
O1 Ba2 Ba2 42.64(10) 2_665 16_565 ?
O1 Ba2 Ba2 67.95(10) 3_565 16_565 ?
O1 Ba2 Ba2 116.61(10) . 16_565 ?
O2 Ba2 Ba2 72.44(10) 18 16_565 ?
O2 Ba2 Ba2 104.28(10) 16 16_565 ?
O2 Ba2 Ba2 142.27(10) 17 16_565 ?
O1 Ba2 Ba2 37.62(9) 17_455 16_565 ?
O1 Ba2 Ba2 94.96(9) 16_665 16_565 ?
O1 Ba2 Ba2 145.95(9) 18_545 16_565 ?
Ba1 Ba2 Ba2 109.253(17) 7_554 16_565 ?
O1 Ba2 Ba2 67.95(10) 2_665 16_665 ?
O1 Ba2 Ba2 116.61(10) 3_565 16_665 ?
O1 Ba2 Ba2 42.64(10) . 16_665 ?
O2 Ba2 Ba2 104.28(10) 18 16_665 ?
O2 Ba2 Ba2 142.27(10) 16 16_665 ?
O2 Ba2 Ba2 72.44(10) 17 16_665 ?
O1 Ba2 Ba2 145.95(9) 17_455 16_665 ?
O1 Ba2 Ba2 37.62(9) 16_665 16_665 ?
O1 Ba2 Ba2 94.96(9) 18_545 16_665 ?
Ba1 Ba2 Ba2 109.253(17) 7_554 16_665 ?
Ba2 Ba2 Ba2 109.689(17) 16_565 16_665 ?
O1 Te1 O2 103.6(2) . . ?
O1 Te1 O3 91.0(3) . . ?
O2 Te1 O3 86.06(16) . . ?
O1 Te1 O4 89.0(3) . . ?
O2 Te1 O4 85.13(16) . . ?
O3 Te1 O4 170.93(9) . . ?
O1 Te1 Ba1 103.82(16) . 1_665 ?
O2 Te1 Ba1 152.52(15) . 1_665 ?
O3 Te1 Ba1 92.36(12) . 1_665 ?
O4 Te1 Ba1 96.46(10) . 1_665 ?
Te1 O1 Pb01 107.5(2) . . ?
Te1 O1 Ba2 130.1(2) . . ?
Pb01 O1 Ba2 106.03(16) . . ?
Te1 O1 Ba2 110.9(2) . 16_665 ?
Pb01 O1 Ba2 97.90(15) . 16_665 ?
Ba2 O1 Ba2 99.73(14) . 16_665 ?
Te1 O2 Ba1 135.9(2) . . ?
Te1 O2 Ba2 132.3(2) . 16 ?
Ba1 O2 Ba2 91.76(14) . 16 ?
Te1 O3 Te1 119.52(6) 3_565 2_665 ?
Te1 O3 Te1 119.52(6) 3_565 . ?
Te1 O3 Te1 119.52(6) 2_665 . ?
Te1 O4 Te1 118.84(8) . 3_665 ?
Te1 O4 Te1 118.84(8) . 2_655 ?
Te1 O4 Te1 118.84(8) 3_665 2_655 ?
Te1 O4 Pb01 96.2(2) . . ?
Te1 O4 Pb01 96.2(2) 3_665 . ?
Te1 O4 Pb01 96.2(2) 2_655 . ?

_refine_diff_density_max         2.859
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.289



####################################################################### 
# 
# 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_NPTO
_database_code_depnum_ccdc_archive 'CCDC 2061401'
loop_
_audit_author_name
_audit_author_address
'Kwang-Hwa Lii'
;National Central University
Taiwan
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        Na2Pb9Te4O22
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na2 O22 Pb9 Te4'
_chemical_formula_weight         2773.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -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'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, 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'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.9630(2)
_cell_length_b                   11.3476(3)
_cell_length_c                   11.2907(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1148.36(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3126
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    8.020
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    70.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_correction_T_min  0.1005
_exptl_absorpt_correction_T_max  0.3907
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker D8 QUEST CMOS PHOTON II KAPPA diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5467
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             798
_reflns_number_gt                769
_reflns_threshold_expression     >2sigma(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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Diamond
_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)+(0.0414P)²+159.3967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         798
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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
Na1 Na 0.500000 0.5797(9) 0.750000 0.0118(19) Uani 1 4 d S T P . .
Pb1 Pb 0.500000 0.78154(6) 0.52035(7) 0.0173(2) Uani 1 2 d S T P . .
Pb2 Pb 0.000000 0.49823(9) 0.250000 0.0221(3) Uani 1 4 d S T P . .
Pb3 Pb 0.26084(11) 0.71735(9) 0.250000 0.0191(3) Uani 0.75 2 d S T P . .
Te1 Te 0.32339(11) 0.500000 0.500000 0.0042(2) Uani 1 2 d S T P . .
O1 O 0.500000 0.4375(10) 0.5932(10) 0.007(2) Uani 1 2 d S T P . .
O2 O 0.3302(9) 0.6409(7) 0.5934(8) 0.0102(16) Uani 1 1 d . . . . .
O3 O 0.1895(9) 0.5695(7) 0.3915(7) 0.0104(16) Uani 1 1 d . . . . .
O4 O 0.000000 0.6966(16) 0.250000 0.014(4) Uani 1 4 d S T P . .


_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
Na1 O1 2.396(13) . ?
Na1 O1 2.396(13) 10_557 ?
Na1 O2 2.434(9) 3_656 ?
Na1 O2 2.434(9) . ?
Na1 O2 2.434(9) 10_557 ?
Na1 O2 2.434(9) 12_655 ?
Na1 O4 2.54(2) 13_566 ?
Na1 Pb3 3.281(7) 15_566 ?
Na1 Pb3 3.281(7) 13_566 ?
Na1 Te1 3.360(3) 2_665 ?
Na1 Te1 3.360(3) 9_666 ?
Na1 Te1 3.360(3) 10_557 ?
Pb1 O2 2.354(9) . ?
Pb1 O2 2.354(9) 12_655 ?
Pb1 O3 2.595(9) 8_566 ?
Pb1 O3 2.595(8) 13_566 ?
Pb1 O4 2.6048(19) 13_566 ?
Pb1 Pb3 3.4913(9) 15_566 ?
Pb1 Pb3 3.4913(9) 13_566 ?
Pb1 Pb2 3.6013(10) 13_566 ?
Pb2 O4 2.251(18) . ?
Pb2 O3 2.468(9) . ?
Pb2 O3 2.468(8) 3 ?
Pb2 O3 2.468(9) 10_556 ?
Pb2 O3 2.468(8) 12 ?
Pb2 Pb3 3.4130(12) 3 ?
Pb3 O4 2.350(2) . ?
Pb3 O3 2.404(8) 10_556 ?
Pb3 O3 2.404(8) . ?
Pb3 O2 2.525(8) 13_566 ?
Pb3 O2 2.525(8) 6_564 ?
Te1 O3 1.887(8) 4_566 ?
Te1 O3 1.887(8) . ?
Te1 O2 1.917(8) 4_566 ?
Te1 O2 1.917(8) . ?
Te1 O1 2.029(7) 9_666 ?
Te1 O1 2.029(7) . ?
Te1 Te1 3.1660(19) 9_666 ?

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
O1 Na1 O1 95.3(6) . 10_557 ?
O1 Na1 O2 136.8(3) . 3_656 ?
O1 Na1 O2 69.8(3) 10_557 3_656 ?
O1 Na1 O2 69.8(3) . . ?
O1 Na1 O2 136.8(3) 10_557 . ?
O2 Na1 O2 146.8(6) 3_656 . ?
O1 Na1 O2 136.8(3) . 10_557 ?
O1 Na1 O2 69.8(3) 10_557 10_557 ?
O2 Na1 O2 77.4(4) 3_656 10_557 ?
O2 Na1 O2 93.2(4) . 10_557 ?
O1 Na1 O2 69.8(3) . 12_655 ?
O1 Na1 O2 136.8(3) 10_557 12_655 ?
O2 Na1 O2 93.2(4) 3_656 12_655 ?
O2 Na1 O2 77.4(4) . 12_655 ?
O2 Na1 O2 146.8(6) 10_557 12_655 ?
O1 Na1 O4 132.4(3) . 13_566 ?
O1 Na1 O4 132.4(3) 10_557 13_566 ?
O2 Na1 O4 73.4(3) 3_656 13_566 ?
O2 Na1 O4 73.4(3) . 13_566 ?
O2 Na1 O4 73.4(3) 10_557 13_566 ?
O2 Na1 O4 73.4(3) 12_655 13_566 ?
O1 Na1 Pb3 118.21(17) . 15_566 ?
O1 Na1 Pb3 118.21(17) 10_557 15_566 ?
O2 Na1 Pb3 49.8(2) 3_656 15_566 ?
O2 Na1 Pb3 104.2(3) . 15_566 ?
O2 Na1 Pb3 104.2(3) 10_557 15_566 ?
O2 Na1 Pb3 49.8(2) 12_655 15_566 ?
O4 Na1 Pb3 45.44(12) 13_566 15_566 ?
O1 Na1 Pb3 118.21(16) . 13_566 ?
O1 Na1 Pb3 118.21(16) 10_557 13_566 ?
O2 Na1 Pb3 104.2(3) 3_656 13_566 ?
O2 Na1 Pb3 49.8(2) . 13_566 ?
O2 Na1 Pb3 49.8(2) 10_557 13_566 ?
O2 Na1 Pb3 104.2(3) 12_655 13_566 ?
O4 Na1 Pb3 45.44(12) 13_566 13_566 ?
Pb3 Na1 Pb3 90.9(2) 15_566 13_566 ?
O1 Na1 Te1 116.1(4) . 2_665 ?
O1 Na1 Te1 36.66(17) 10_557 2_665 ?
O2 Na1 Te1 34.12(19) 3_656 2_665 ?
O2 Na1 Te1 169.0(2) . 2_665 ?
O2 Na1 Te1 76.18(19) 10_557 2_665 ?
O2 Na1 Te1 113.1(2) 12_655 2_665 ?
O4 Na1 Te1 105.62(16) 13_566 2_665 ?
Pb3 Na1 Te1 81.57(6) 15_566 2_665 ?
Pb3 Na1 Te1 121.64(13) 13_566 2_665 ?
O1 Na1 Te1 36.66(17) . 9_666 ?
O1 Na1 Te1 116.1(4) 10_557 9_666 ?
O2 Na1 Te1 113.1(2) 3_656 9_666 ?
O2 Na1 Te1 76.18(19) . 9_666 ?
O2 Na1 Te1 169.0(2) 10_557 9_666 ?
O2 Na1 Te1 34.12(19) 12_655 9_666 ?
O4 Na1 Te1 105.62(16) 13_566 9_666 ?
Pb3 Na1 Te1 81.57(6) 15_566 9_666 ?
Pb3 Na1 Te1 121.64(13) 13_566 9_666 ?
Te1 Na1 Te1 114.28(14) 2_665 9_666 ?
O1 Na1 Te1 116.1(4) . 10_557 ?
O1 Na1 Te1 36.66(17) 10_557 10_557 ?
O2 Na1 Te1 76.2(2) 3_656 10_557 ?
O2 Na1 Te1 113.1(2) . 10_557 ?
O2 Na1 Te1 34.12(19) 10_557 10_557 ?
O2 Na1 Te1 169.0(2) 12_655 10_557 ?
O4 Na1 Te1 105.62(16) 13_566 10_557 ?
Pb3 Na1 Te1 121.64(13) 15_566 10_557 ?
Pb3 Na1 Te1 81.57(6) 13_566 10_557 ?
Te1 Na1 Te1 56.21(6) 2_665 10_557 ?
Te1 Na1 Te1 148.8(3) 9_666 10_557 ?
O2 Pb1 O2 80.5(4) . 12_655 ?
O2 Pb1 O3 136.9(3) . 8_566 ?
O2 Pb1 O3 83.3(3) 12_655 8_566 ?
O2 Pb1 O3 83.3(3) . 13_566 ?
O2 Pb1 O3 136.9(3) 12_655 13_566 ?
O3 Pb1 O3 81.8(4) 8_566 13_566 ?
O2 Pb1 O4 73.5(4) . 13_566 ?
O2 Pb1 O4 73.5(4) 12_655 13_566 ?
O3 Pb1 O4 63.7(3) 8_566 13_566 ?
O3 Pb1 O4 63.7(3) 13_566 13_566 ?
O2 Pb1 Na1 44.7(2) . . ?
O2 Pb1 Na1 44.7(2) 12_655 . ?
O3 Pb1 Na1 98.3(2) 8_566 . ?
O3 Pb1 Na1 98.3(2) 13_566 . ?
O4 Pb1 Na1 46.9(4) 13_566 . ?
O2 Pb1 Pb3 100.1(2) . 15_566 ?
O2 Pb1 Pb3 46.3(2) 12_655 15_566 ?
O3 Pb1 Pb3 43.49(19) 8_566 15_566 ?
O3 Pb1 Pb3 98.70(19) 13_566 15_566 ?
O4 Pb1 Pb3 42.30(4) 13_566 15_566 ?
Na1 Pb1 Pb3 56.34(8) . 15_566 ?
O2 Pb1 Pb3 46.3(2) . 13_566 ?
O2 Pb1 Pb3 100.1(2) 12_655 13_566 ?
O3 Pb1 Pb3 98.70(19) 8_566 13_566 ?
O3 Pb1 Pb3 43.49(19) 13_566 13_566 ?
O4 Pb1 Pb3 42.30(4) 13_566 13_566 ?
Na1 Pb1 Pb3 56.34(8) . 13_566 ?
Pb3 Pb1 Pb3 84.08(3) 15_566 13_566 ?
O2 Pb1 Pb2 102.6(2) . 13_566 ?
O2 Pb1 Pb2 102.6(2) 12_655 13_566 ?
O3 Pb1 Pb2 43.27(19) 8_566 13_566 ?
O3 Pb1 Pb2 43.27(19) 13_566 13_566 ?
O4 Pb1 Pb2 38.5(4) 13_566 13_566 ?
Na1 Pb1 Pb2 85.39(13) . 13_566 ?
Pb3 Pb1 Pb2 57.50(2) 15_566 13_566 ?
Pb3 Pb1 Pb2 57.50(2) 13_566 13_566 ?
O4 Pb2 O3 70.9(2) . . ?
O4 Pb2 O3 70.88(19) . 3 ?
O3 Pb2 O3 141.8(4) . 3 ?
O4 Pb2 O3 70.9(2) . 10_556 ?
O3 Pb2 O3 80.7(4) . 10_556 ?
O3 Pb2 O3 87.0(4) 3 10_556 ?
O4 Pb2 O3 70.88(19) . 12 ?
O3 Pb2 O3 87.0(4) . 12 ?
O3 Pb2 O3 80.7(4) 3 12 ?
O3 Pb2 O3 141.8(4) 10_556 12 ?
O4 Pb2 Pb3 43.24(2) . 3 ?
O3 Pb2 Pb3 103.5(2) . 3 ?
O3 Pb2 Pb3 44.76(19) 3 3 ?
O3 Pb2 Pb3 103.5(2) 10_556 3 ?
O3 Pb2 Pb3 44.76(19) 12 3 ?
O4 Pb2 Pb1 46.054(16) . 13_566 ?
O3 Pb2 Pb1 46.1(2) . 13_566 ?
O3 Pb2 Pb1 103.8(2) 3 13_566 ?
O3 Pb2 Pb1 103.8(2) 10_556 13_566 ?
O3 Pb2 Pb1 46.1(2) 12 13_566 ?
Pb3 Pb2 Pb1 59.630(18) 3 13_566 ?
O4 Pb2 Pb1 46.054(16) . 6_564 ?
O3 Pb2 Pb1 103.8(2) . 6_564 ?
O3 Pb2 Pb1 46.1(2) 3 6_564 ?
O3 Pb2 Pb1 46.1(2) 10_556 6_564 ?
O3 Pb2 Pb1 103.8(2) 12 6_564 ?
Pb3 Pb2 Pb1 59.630(18) 3 6_564 ?
Pb1 Pb2 Pb1 92.11(3) 13_566 6_564 ?
O4 Pb3 O3 70.5(4) . 10_556 ?
O4 Pb3 O3 70.5(4) . . ?
O3 Pb3 O3 83.3(4) 10_556 . ?
O4 Pb3 O2 75.1(4) . 13_566 ?
O3 Pb3 O2 145.5(3) 10_556 13_566 ?
O3 Pb3 O2 83.9(3) . 13_566 ?
O4 Pb3 O2 75.1(4) . 6_564 ?
O3 Pb3 O2 83.9(3) 10_556 6_564 ?
O3 Pb3 O2 145.5(3) . 6_564 ?
O2 Pb3 O2 88.9(4) 13_566 6_564 ?
O4 Pb3 Na1 50.3(4) . 13_566 ?
O3 Pb3 Na1 107.5(2) 10_556 13_566 ?
O3 Pb3 Na1 107.5(2) . 13_566 ?
O2 Pb3 Na1 47.4(2) 13_566 13_566 ?
O2 Pb3 Na1 47.4(2) 6_564 13_566 ?
O4 Pb3 Pb1 48.25(4) . 6_564 ?
O3 Pb3 Pb1 48.0(2) 10_556 6_564 ?
O3 Pb3 Pb1 108.6(2) . 6_564 ?
O2 Pb3 Pb1 107.5(2) 13_566 6_564 ?
O2 Pb3 Pb1 42.38(19) 6_564 6_564 ?
Na1 Pb3 Pb1 61.34(7) 13_566 6_564 ?
O4 Pb3 Pb1 48.25(4) . 13_566 ?
O3 Pb3 Pb1 108.6(2) 10_556 13_566 ?
O3 Pb3 Pb1 48.0(2) . 13_566 ?
O2 Pb3 Pb1 42.38(19) 13_566 13_566 ?
O2 Pb3 Pb1 107.5(2) 6_564 13_566 ?
Na1 Pb3 Pb1 61.34(7) 13_566 13_566 ?
Pb1 Pb3 Pb1 95.92(3) 6_564 13_566 ?
O3 Te1 O3 101.0(5) 4_566 . ?
O3 Te1 O2 91.7(4) 4_566 4_566 ?
O3 Te1 O2 90.7(4) . 4_566 ?
O3 Te1 O2 90.7(4) 4_566 . ?
O3 Te1 O2 91.7(4) . . ?
O2 Te1 O2 176.3(5) 4_566 . ?
O3 Te1 O1 168.2(4) 4_566 9_666 ?
O3 Te1 O1 90.8(4) . 9_666 ?
O2 Te1 O1 88.9(4) 4_566 9_666 ?
O2 Te1 O1 88.2(4) . 9_666 ?
O3 Te1 O1 90.8(4) 4_566 . ?
O3 Te1 O1 168.2(4) . . ?
O2 Te1 O1 88.2(4) 4_566 . ?
O2 Te1 O1 88.9(4) . . ?
O1 Te1 O1 77.4(5) 9_666 . ?
O3 Te1 Te1 129.5(3) 4_566 9_666 ?
O3 Te1 Te1 129.5(3) . 9_666 ?
O2 Te1 Te1 88.2(3) 4_566 9_666 ?
O2 Te1 Te1 88.2(3) . 9_666 ?
O1 Te1 Te1 38.7(3) 9_666 9_666 ?
O1 Te1 Te1 38.7(3) . 9_666 ?
O3 Te1 Na1 137.1(3) 4_566 9_666 ?
O3 Te1 Na1 82.4(3) . 9_666 ?
O2 Te1 Na1 45.4(3) 4_566 9_666 ?
O2 Te1 Na1 132.2(3) . 9_666 ?
O1 Te1 Na1 44.9(3) 9_666 9_666 ?
O1 Te1 Na1 88.5(3) . 9_666 ?
Te1 Te1 Na1 61.90(3) 9_666 9_666 ?
Te1 O1 Te1 102.6(5) . 9_666 ?
Te1 O1 Na1 98.5(4) . . ?
Te1 O1 Na1 98.5(4) 9_666 . ?
Te1 O2 Pb1 113.2(4) . . ?
Te1 O2 Na1 100.5(4) . . ?
Pb1 O2 Na1 92.5(3) . . ?
Te1 O2 Pb3 155.0(4) . 13_566 ?
Pb1 O2 Pb3 91.3(3) . 13_566 ?
Na1 O2 Pb3 82.8(3) . 13_566 ?
Te1 O3 Pb3 123.6(4) . . ?
Te1 O3 Pb2 136.1(4) . . ?
Pb3 O3 Pb2 88.9(3) . . ?
Te1 O3 Pb1 116.1(4) . 13_566 ?
Pb3 O3 Pb1 88.5(3) . 13_566 ?
Pb2 O3 Pb1 90.6(3) . 13_566 ?
Pb2 O4 Pb3 95.8(4) . 3 ?
Pb2 O4 Pb3 95.8(4) . . ?
Pb3 O4 Pb3 168.5(9) 3 . ?
Pb2 O4 Na1 180.0 . 13_566 ?
Pb3 O4 Na1 84.2(4) 3 13_566 ?
Pb3 O4 Na1 84.2(4) . 13_566 ?
Pb2 O4 Pb1 95.5(4) . 13_566 ?
Pb3 O4 Pb1 89.45(8) 3 13_566 ?
Pb3 O4 Pb1 89.45(8) . 13_566 ?
Na1 O4 Pb1 84.5(4) 13_566 13_566 ?
Pb2 O4 Pb1 95.5(4) . 6_564 ?
Pb3 O4 Pb1 89.45(8) 3 6_564 ?
Pb3 O4 Pb1 89.45(8) . 6_564 ?
Na1 O4 Pb1 84.5(4) 13_566 6_564 ?
Pb1 O4 Pb1 169.1(8) 13_566 6_564 ?

_refine_diff_density_max         6.751
_refine_diff_density_min         -3.817
_refine_diff_density_rms         0.543



