# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2527158'
loop_
_audit_author_name
_audit_author_address
'yujun Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2026-01-30 deposited with the CCDC.	2026-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0 Ge1.33 O5.33 Pb1.33 Zn1.33'
_chemical_formula_weight         545.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   8.3844(2)
_cell_length_b                   19.3455(5)
_cell_length_c                   5.1585(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     836.71(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.496
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    52.845
_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      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8350
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         24.517
_diffrn_reflns_theta_full        24.517
_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 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             1366
_reflns_number_gt                1269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.954
_reflns_Friedel_fraction_full    0.954

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1366
_refine_ls_number_parameters     128
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.132
_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 0.35074(9) 0.55698(4) 0.10476(19) 0.0128(3) Uani 1 1 d . . . . .
Pb02 Pb 0.45995(9) 0.76666(4) 1.0737(2) 0.0153(3) Uani 1 1 d . U . . .
Ge03 Ge 0.2974(2) 0.67639(10) 0.5477(5) 0.0092(5) Uani 1 1 d . . . . .
Ge04 Ge 0.7673(2) 0.57357(11) 0.0377(5) 0.0078(5) Uani 1 1 d . . . . .
Zn5 Zn 1.0035(3) 0.44364(10) 0.0457(5) 0.0099(6) Uani 1 1 d . . . . .
Zn6 Zn 0.6800(3) 0.65649(12) 0.5421(6) 0.0096(6) Uani 1 1 d . . . . .
O1 O 0.6013(17) 0.5218(8) -0.040(3) 0.011(3) Uani 1 1 d . U . . .
O007 O 0.4707(19) 0.6452(9) 0.386(3) 0.015(4) Uani 1 1 d . U . . .
O008 O 0.7922(19) 0.5784(8) 0.374(3) 0.012(4) Uani 1 1 d . . . . .
O009 O 0.327(2) 0.6800(9) 0.881(3) 0.019(4) Uani 1 1 d . . . . .
O00A O 0.9395(18) 0.5345(8) -0.093(3) 0.012(4) Uani 1 1 d . U . . .
O2 O 0.7500(18) 0.6560(8) -0.093(3) 0.013(3) Uani 1 1 d . . . . .
O3 O 0.279(2) 0.7594(9) 0.406(3) 0.018(4) Uani 1 1 d . . . . .
O4 O 0.1438(19) 0.6261(9) 0.443(3) 0.019(4) Uani 1 1 d . U . . .


_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 2.331(14) . ?
Pb01 O1 2.419(15) 2_665 ?
Pb01 O007 2.454(17) . ?
Pb01 O009 2.652(18) 1_554 ?
Pb01 Ge03 3.280(3) . ?
Pb02 O009 2.246(18) . ?
Pb02 O3 2.293(17) 1_556 ?
Pb02 O2 2.465(16) 3_466 ?
Pb02 Ge03 3.299(3) 1_556 ?
Ge03 O4 1.702(17) . ?
Ge03 O009 1.740(17) . ?
Ge03 O3 1.770(17) . ?
Ge03 O007 1.782(16) . ?
Ge04 O2 1.738(16) . ?
Ge04 O008 1.747(16) . ?
Ge04 O1 1.760(15) . ?
Ge04 O00A 1.763(15) . ?
Zn5 O4 1.904(17) 2_664 ?
Zn5 O00A 1.972(16) 2_765 ?
Zn5 O00A 1.972(16) . ?
Zn5 O008 1.976(16) 2_764 ?
Zn6 O007 1.944(16) . ?
Zn6 O3 1.957(16) 3_565 ?
Zn6 O2 1.971(16) 1_556 ?
Zn6 O008 1.981(16) . ?

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 84.7(3) . 2_665 ?
O1 Pb01 O007 91.3(5) . . ?
O1 Pb01 O007 85.5(5) 2_665 . ?
O1 Pb01 O009 101.1(5) . 1_554 ?
O1 Pb01 O009 155.2(5) 2_665 1_554 ?
O007 Pb01 O009 70.3(5) . 1_554 ?
O1 Pb01 Ge03 123.4(4) . . ?
O1 Pb01 Ge03 86.4(4) 2_665 . ?
O007 Pb01 Ge03 32.3(4) . . ?
O009 Pb01 Ge03 70.1(4) 1_554 . ?
O009 Pb02 O3 87.5(6) . 1_556 ?
O009 Pb02 O2 86.7(6) . 3_466 ?
O3 Pb02 O2 80.0(6) 1_556 3_466 ?
O009 Pb02 Ge03 74.1(4) . 1_556 ?
O3 Pb02 Ge03 30.7(4) 1_556 1_556 ?
O2 Pb02 Ge03 106.6(4) 3_466 1_556 ?
O4 Ge03 O009 116.3(9) . . ?
O4 Ge03 O3 108.9(8) . . ?
O009 Ge03 O3 112.5(8) . . ?
O4 Ge03 O007 105.9(8) . . ?
O009 Ge03 O007 111.3(8) . . ?
O3 Ge03 O007 100.6(8) . . ?
O4 Ge03 Pb01 58.7(6) . . ?
O009 Ge03 Pb01 134.3(6) . . ?
O3 Ge03 Pb01 111.3(5) . . ?
O007 Ge03 Pb01 47.4(5) . . ?
O4 Ge03 Pb02 112.3(6) . 1_554 ?
O009 Ge03 Pb02 130.8(6) . 1_554 ?
O3 Ge03 Pb02 41.4(5) . 1_554 ?
O007 Ge03 Pb02 59.7(5) . 1_554 ?
Pb01 Ge03 Pb02 78.47(6) . 1_554 ?
O2 Ge04 O008 110.2(7) . . ?
O2 Ge04 O1 111.6(7) . . ?
O008 Ge04 O1 110.4(7) . . ?
O2 Ge04 O00A 108.3(7) . . ?
O008 Ge04 O00A 107.6(7) . . ?
O1 Ge04 O00A 108.5(7) . . ?
O4 Zn5 O00A 124.9(7) 2_664 2_765 ?
O4 Zn5 O00A 110.8(7) 2_664 . ?
O00A Zn5 O00A 102.6(5) 2_765 . ?
O4 Zn5 O008 106.5(7) 2_664 2_764 ?
O00A Zn5 O008 105.2(6) 2_765 2_764 ?
O00A Zn5 O008 105.4(7) . 2_764 ?
O007 Zn6 O3 109.2(7) . 3_565 ?
O007 Zn6 O2 131.7(6) . 1_556 ?
O3 Zn6 O2 102.6(7) 3_565 1_556 ?
O007 Zn6 O008 99.2(7) . . ?
O3 Zn6 O008 105.9(7) 3_565 . ?
O2 Zn6 O008 105.9(7) 1_556 . ?
Ge04 O1 Pb01 118.3(8) . . ?
Ge04 O1 Pb01 113.5(7) . 2_664 ?
Pb01 O1 Pb01 125.2(6) . 2_664 ?
Ge03 O007 Zn6 120.2(9) . . ?
Ge03 O007 Pb01 100.3(7) . . ?
Zn6 O007 Pb01 133.9(8) . . ?
Ge04 O008 Zn5 122.5(9) . 2_765 ?
Ge04 O008 Zn6 114.8(8) . . ?
Zn5 O008 Zn6 112.3(8) 2_765 . ?
Ge03 O009 Pb02 122.5(9) . . ?
Ge03 O009 Pb01 113.8(8) . 1_556 ?
Pb02 O009 Pb01 116.1(7) . 1_556 ?
Ge04 O00A Zn5 117.9(8) . 2_764 ?
Ge04 O00A Zn5 117.8(8) . . ?
Zn5 O00A Zn5 117.9(8) 2_764 . ?
Ge04 O2 Zn6 113.6(8) . 1_554 ?
Ge04 O2 Pb02 111.2(7) . 3_564 ?
Zn6 O2 Pb02 122.9(7) 1_554 3_564 ?
Ge03 O3 Zn6 130.0(9) . 3_465 ?
Ge03 O3 Pb02 107.9(7) . 1_554 ?
Zn6 O3 Pb02 119.9(8) 3_465 1_554 ?
Ge03 O4 Zn5 143.9(11) . 2_665 ?

_refine_diff_density_max         1.199
_refine_diff_density_min         -2.544
_refine_diff_density_rms         0.565



