# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 2385938'
loop_
_audit_author_name
_audit_author_address
'Jian Guo'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DH-K-GIS
_chemical_name_common            ?
_chemical_melting_point          293K
_chemical_formula_moiety         'Al5.80 O32 Si10.20, 2.872(K2)'
_chemical_formula_sum            'Al5.80 K5.74 O32 Si10.20'
_chemical_formula_weight         1179.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   9.7240(14)
_cell_length_b                   9.7240(14)
_cell_length_c                   9.4320(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     891.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1953
_cell_measurement_theta_min      59.9
_cell_measurement_theta_max      62.1

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_F_000             211
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_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     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   ?
_diffrn_measurement_device_type  'JEOL 2100 Plus'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1953
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         0.106
_diffrn_reflns_theta_max         0.897
_diffrn_reflns_theta_full        0.863
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             452
_reflns_number_gt                260
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1364(71)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         452
_refine_ls_number_parameters     39
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_gt           0.1222
_refine_ls_wR_factor_ref         0.3714
_refine_ls_wR_factor_gt          0.3285
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.008

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
Si1 Si 0.6279(4) 0.5723(4) 0.6610(4) 0.0286(15) Uani 0.6375 1 d . . P . .
Al1 Al 0.6279(4) 0.5723(4) 0.6610(4) 0.0286(15) Uani 0.3625 1 d . . P . .
O1 O 0.6863(7) 0.4375(7) 0.5745(7) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.6805(8) 0.7099(7) 0.5762(8) 0.048(2) Uani 1 1 d . . . . .
K1 K 0.834(2) 0.2959(17) 0.7685(17) 0.113(8) Uani 0.359(6) 1 d . . 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
Si1 O2 1.640(8) . ?
Si1 O2 1.638(8) 15_566 ?
Si1 O1 1.645(8) . ?
Si1 O1 1.650(8) 8_454 ?
K1 K1 1.89(4) 13_656 ?

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 Si1 O2 111.1(6) . 15_566 ?
O2 Si1 O1 107.5(4) . . ?
O2 Si1 O1 111.6(4) 15_566 . ?
O2 Si1 O1 112.8(4) . 8_454 ?
O2 Si1 O1 106.3(4) 15_566 8_454 ?
O1 Si1 O1 107.6(4) . 8_454 ?
Si1 O1 Si1 136.6(5) . 7_544 ?
Si1 O2 Si1 140.5(5) . 12_767 ?

_refine_diff_density_max         0.151
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_30
_database_code_depnum_ccdc_archive 'CCDC 2385940'
loop_
_audit_author_name
_audit_author_address
'Jian Guo'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DH-Na-GIS
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Al5.80 O32 Si10.20, 5.728(Na)'
_chemical_formula_sum            'Al5.80 Na5.73 O32 Si10.20'
_chemical_formula_weight         1086.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.6120(14)
_cell_length_b                   9.6120(14)
_cell_length_c                   8.9150(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     823.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3037
_cell_measurement_theta_min      43
_cell_measurement_theta_max      64.9

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_F_000             201
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_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     0.0251
_diffrn_radiation_type           electronc
_diffrn_source                   ?
_diffrn_measurement_device_type  'JEOL 2100 Plus'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3037
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_av_R_equivalents  0.1629
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         0.110
_diffrn_reflns_theta_max         0.856
_diffrn_reflns_theta_full        0.856
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             729
_reflns_number_gt                432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       2127(51)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         729
_refine_ls_number_parameters     67
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1292
_refine_ls_wR_factor_ref         0.3554
_refine_ls_wR_factor_gt          0.3246
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.004

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
Si1 Si 0.3647(9) 0.6353(9) 0.750000 0.029(3) Uani 0.6375 2 d S TU P . .
Si2 Si 0.1401(9) 0.4375(9) 0.3949(7) 0.028(2) Uani 0.6375 1 d . U P . .
Si3 Si 0.4396(10) 0.4396(10) 0.500000 0.031(3) Uani 0.6375 2 d S TU P . .
Al1 Al 0.3647(9) 0.6353(9) 0.750000 0.029(3) Uani 0.3625 2 d S TU P . .
Al2 Al 0.1401(9) 0.4375(9) 0.3949(7) 0.028(2) Uani 0.3625 1 d . U P . .
Al3 Al 0.4396(10) 0.4396(10) 0.500000 0.031(3) Uani 0.3625 2 d S TU P . .
O1 O 0.4441(16) 0.5841(14) 0.5971(12) 0.044(4) Uani 1 1 d . U . . .
O2 O 0.1992(13) 0.5981(16) 0.7488(14) 0.048(4) Uani 1 1 d . U . . .
O3 O 0.0718(15) 0.5805(13) 0.4693(12) 0.045(4) Uani 1 1 d . U . . .
O4 O 0.3087(17) 0.4419(18) 0.3823(14) 0.056(4) Uani 1 1 d . U . . .
Na1 Na -0.018(11) 0.701(9) 0.286(5) 0.38(5) Uani 0.716(17) 1 d . U 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
Si1 O2 1.630(15) 8_666 ?
Si1 O2 1.630(15) . ?
Si1 O1 1.638(14) 8_666 ?
Si1 O1 1.638(14) . ?
Si2 O4 1.625(18) . ?
Si2 O2 1.657(14) 4_454 ?
Si2 O3 1.662(15) . ?
Si2 O3 1.669(12) 4_454 ?
Si3 O1 1.637(14) . ?
Si3 O1 1.637(14) 7_556 ?
Si3 O4 1.639(15) 7_556 ?
Si3 O4 1.639(15) . ?
O1 Na1 2.41(6) 6_565 ?
O3 Na1 2.18(4) . ?

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 Si1 O2 115.3(13) 8_666 . ?
O2 Si1 O1 112.5(7) 8_666 8_666 ?
O2 Si1 O1 101.3(6) . 8_666 ?
O2 Si1 O1 101.3(6) 8_666 . ?
O2 Si1 O1 112.5(7) . . ?
O1 Si1 O1 114.4(12) 8_666 . ?
O4 Si2 O2 107.6(9) . 4_454 ?
O4 Si2 O3 113.6(8) . . ?
O2 Si2 O3 109.7(8) 4_454 . ?
O4 Si2 O3 106.2(8) . 4_454 ?
O2 Si2 O3 113.5(8) 4_454 4_454 ?
O3 Si2 O3 106.5(9) . 4_454 ?
O1 Si3 O1 103.6(12) . 7_556 ?
O1 Si3 O4 108.2(7) . 7_556 ?
O1 Si3 O4 110.3(8) 7_556 7_556 ?
O1 Si3 O4 110.3(8) . . ?
O1 Si3 O4 108.2(7) 7_556 . ?
O4 Si3 O4 115.5(13) 7_556 . ?
Si3 O1 Si1 133.0(10) . . ?
Si3 O1 Na1 118.0(18) . 6_565 ?
Si1 O1 Na1 103(2) . 6_565 ?
Si1 O2 Si2 136.4(10) . 3 ?
Si2 O3 Si2 132.8(9) . 3 ?
Si2 O3 Na1 107.3(19) . . ?
Si2 O3 Na1 119.9(19) 3 . ?
Si2 O4 Si3 136.1(9) . . ?
O3 Na1 O1 152(5) . 6_465 ?

_refine_diff_density_max         0.171
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_29
_database_code_depnum_ccdc_archive 'CCDC 2385939'
loop_
_audit_author_name
_audit_author_address
'Jian Guo'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DH-K-PHI
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Al5.80 O32 Si10.20, 7.18(K0.50), 0.54(K)'
_chemical_formula_sum            'Al5.8 K5.72 O32 Si10.2'
_chemical_formula_weight         1178.5914

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   8.2500(16)
_cell_length_b                   13.453(3)
_cell_length_c                   8.3050(17)
_cell_angle_alpha                90
_cell_angle_beta                 108.20(3)
_cell_angle_gamma                90
_cell_volume                     875.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3408
_cell_measurement_theta_min      6.9
_cell_measurement_theta_max      37

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.23502
_exptl_crystal_F_000             236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_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     0.0251
_diffrn_radiation_type           electron
_diffrn_source                   ?
_diffrn_measurement_device_type  'JEOL 2100 Plus'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3114
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         0.091
_diffrn_reflns_theta_max         0.856
_diffrn_reflns_theta_full        0.856
_diffrn_measured_fraction_theta_max 0.733

_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_Laue_measured_fraction_full 0.733
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_point_group_measured_fraction_full 0.733
_reflns_number_total             1185
_reflns_number_gt                810
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       2435(25)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1185
_refine_ls_number_parameters     144
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1655

_refine_ls_wR_factor_gt          0.4490
_refine_ls_goodness_of_fit_ref   1.687
_refine_ls_restrained_S_all      1.687
_refine_ls_shift/su_max          0.196
_refine_ls_shift/su_mean         0.002

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
Si1 Si 1.0149(10) 0.5491(5) 0.7395(7) 0.027(2) Uani 0.6375 1 d . . P . .
Si2 Si 1.0558(11) 0.6391(4) 1.0829(7) 0.033(2) Uani 0.6375 1 d . . P . .
Si3 Si 0.7157(11) 0.4839(5) 0.4278(7) 0.034(2) Uani 0.6375 1 d . . P . .
Si4 Si 0.4243(11) 0.6344(5) 0.3200(7) 0.033(2) Uani 0.6375 1 d . . P . .
Al1 Al 1.0149(10) 0.5491(5) 0.7395(7) 0.027(2) Uani 0.3625 1 d . . P . .
Al2 Al 1.0558(11) 0.6391(4) 1.0829(7) 0.033(2) Uani 0.3625 1 d . . P . .
Al3 Al 0.7157(11) 0.4839(5) 0.4278(7) 0.034(2) Uani 0.3625 1 d . . P . .
Al4 Al 0.4243(11) 0.6344(5) 0.3200(7) 0.033(2) Uani 0.3625 1 d . . P . .
O1 O 0.9803(18) 0.6273(8) 0.8735(12) 0.045(3) Uani 1 1 d . . . . .
O2 O 0.495(3) 0.750000 0.3419(19) 0.047(5) Uani 1 2 d S T P . .
O3 O 0.5727(17) 0.5577(8) 0.3049(11) 0.043(3) Uani 1 1 d . . . . .
O4 O 1.010(3) 0.750000 1.1398(15) 0.055(6) Uani 1 2 d S T P . .
O5 O 0.8137(19) 0.4226(8) 0.3093(12) 0.042(3) Uani 1 1 d . . . . .
O6 O 0.266(2) 0.6191(8) 0.1473(13) 0.052(4) Uani 1 1 d . . . . .
O7 O 0.627(2) 0.3957(8) 0.5083(14) 0.060(5) Uani 1 1 d . . . . .
O8 O 0.850(2) 0.5560(8) 0.5713(11) 0.057(4) Uani 1 1 d . . . . .
O9 O 0.9571(18) 0.5644(6) 1.1743(13) 0.041(3) Uani 1 1 d . . . . .
K1 K 0.839(3) 0.750000 1.370(3) 0.110(10) Uani 0.73(3) 2 d S T P . .
K2 K 0.683(6) 0.750000 0.695(7) 0.29(3) Uani 0.86(5) 2 d S T P . .
K3 K 0.577(3) 0.5353(14) -0.0052(16) 0.114(9) Uani 0.5 1 d . . P . .
K4 K 1.089(8) 0.750000 1.481(5) 0.10(3) Uani 0.27(3) 2 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
Si1 O8 1.619(14) . ?
Si1 O1 1.621(11) . ?
Si1 O5 1.633(15) 3_766 ?
Si1 O9 1.672(10) 3_767 ?
Si2 O9 1.623(12) . ?
Si2 O4 1.644(9) . ?
Si2 O1 1.662(10) . ?
Si2 O6 1.666(18) 1_656 ?
Si3 O3 1.633(12) . ?
Si3 O7 1.643(13) . ?
Si3 O8 1.663(14) . ?
Si3 O5 1.673(12) . ?
Si4 O6 1.625(14) . ?
Si4 O3 1.636(14) . ?
Si4 O2 1.650(10) . ?
Si4 O7 1.659(12) 3_666 ?
K1 K4 1.98(7) . ?
K3 K3 1.61(5) 3_665 ?

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
O8 Si1 O1 105.9(8) . . ?
O8 Si1 O5 109.4(7) . 3_766 ?
O1 Si1 O5 111.8(7) . 3_766 ?
O8 Si1 O9 112.8(7) . 3_767 ?
O1 Si1 O9 109.2(6) . 3_767 ?
O5 Si1 O9 107.8(7) 3_766 3_767 ?
O9 Si2 O4 103.5(7) . . ?
O9 Si2 O1 110.6(7) . . ?
O4 Si2 O1 110.0(7) . . ?
O9 Si2 O6 111.8(7) . 1_656 ?
O4 Si2 O6 111.4(9) . 1_656 ?
O1 Si2 O6 109.5(7) . 1_656 ?
O3 Si3 O7 111.5(9) . . ?
O3 Si3 O8 106.5(7) . . ?
O7 Si3 O8 114.3(6) . . ?
O3 Si3 O5 108.6(6) . . ?
O7 Si3 O5 104.0(7) . . ?
O8 Si3 O5 111.9(9) . . ?
O6 Si4 O3 105.6(7) . . ?
O6 Si4 O2 112.1(8) . . ?
O3 Si4 O2 110.9(10) . . ?
O6 Si4 O7 112.1(9) . 3_666 ?
O3 Si4 O7 108.0(7) . 3_666 ?
O2 Si4 O7 108.1(7) . 3_666 ?
Si1 O1 Si2 133.8(8) . . ?
Si4 O2 Si4 140.9(16) 4_575 . ?
Si3 O3 Si4 138.4(7) . . ?
Si2 O4 Si2 130.2(12) . 4_575 ?
Si1 O5 Si3 130.2(7) 3_766 . ?
Si4 O6 Si2 137.1(9) . 1_454 ?
Si3 O7 Si4 142.3(7) . 3_666 ?
Si1 O8 Si3 141.0(8) . . ?
Si2 O9 Si1 138.0(9) . 3_767 ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2402481'
loop_
_audit_author_name
_audit_author_address
'Jian Guo'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        DH-Na-PHI
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Al5.80 O32 Si10.20, 5.873(Na)'
_chemical_formula_weight         1090.03
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y+1/2,z

_cell_length_a                   8.0620(16)
_cell_length_b                   13.126(3)
_cell_length_c                   8.1170(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.69(3)
_cell_angle_gamma                90
_cell_volume                     822.8(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            1

_cell_measurement_reflns_used    2731
_cell_measurement_theta_min      57.2
_cell_measurement_theta_max      63.2
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.2053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    0
_exptl_crystal_description       prism
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           electron
_diffrn_radiation_source         ?
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'JEOL 2100 Plus'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            2730
_diffrn_reflns_theta_min         0.09
_diffrn_reflns_theta_max         0.8
_diffrn_reflns_theta_full        0.8
_diffrn_measured_fraction_theta_max 0.86

_diffrn_reflns_av_r_equivalents  0.1902
_diffrn_reflns_av_uneti/neti     0.1753
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_reduction_process ?

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

_diffrn_radiation_probe          electron

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             913
_reflns_number_gt                555
_reflns_threshold_expression     ?

_refine_ls_structure_factor_coef ?
_refine_ls_R_factor_gt           ?
_refine_ls_wR_factor_gt          ?
_refine_ls_R_factor_all          ?
_refine_ls_wR_factor_ref         ?
_refine_ls_goodness_of_fit_ref   ?
_refine_ls_goodness_of_fit_gt    ?
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         ?
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_source
Al International_Tables_Vol_C
Na International_Tables_Vol_C
O International_Tables_Vol_C
Si International_Tables_Vol_C

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

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

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

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

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

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

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


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
si1 Si 0.45523 0.36179 0.911551 Uani 0.0268 4 0.6375 d . . .
si2 Si 0.505369 0.557298 0.733219 Uani 0.0312 4 0.6375 d . . .
si3 Si 0.067399 0.366313 0.694396 Uani 0.0374 4 0.6375 d . . .
si4 Si 0.792337 0.523232 0.578336 Uani 0.0301 4 0.6375 d . . .
al1 Al 0.45523 0.36179 0.911551 Uani 0.0268 4 0.3625 d . . .
al2 Al 0.505369 0.557298 0.733219 Uani 0.0312 4 0.3625 d . . .
al3 Al 0.067399 0.366313 0.694396 Uani 0.0374 4 0.3625 d . . .
al4 Al 0.792337 0.523232 0.578336 Uani 0.0301 4 0.3625 d . . .
o1 O -0.006483 0.25 0.691237 Uani 0.0348 2 1 d . . .
o2 O 0.878849 0.608062 0.488275 Uani 0.0425 4 1 d . . .
o3 O 0.461926 0.635511 0.870308 Uani 0.0429 4 1 d . . .
o4 O 0.245328 0.380348 0.866473 Uani 0.0621 4 1 d . . .
o5 O -0.070078 0.448166 0.725509 Uani 0.0406 4 1 d . . .
o6 O 0.668727 0.442342 0.441785 Uani 0.0478 4 1 d . . .
o7 O 0.680403 0.591297 0.680928 Uani 0.0448 4 1 d . . .
o8 O 0.545657 0.444861 0.82136 Uani 0.0521 4 1 d . . .
o9 O 0.493837 0.25 0.834787 Uani 0.0446 2 1 d . . .
na3 Na -0.135209 0.486297 0.988688 Uani 0.1192 4 0.4551 d . . .
na4 Na 0.293757 0.25 0.479253 Uani 0.9355 2 0.6082 d . . .
na1 Na 0.657359 0.25 0.627711 Uani 0.1075 2 0.4182 d . . .
na2 Na 0.162094 0.75 0.741419 Uani 0.4939 2 1 d . . .


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

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

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

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


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

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
si1 al1 . . 0 ?
si1 o4 . . 1.6435(7) ?
si1 o8 . . 1.6009(4) ?
si1 o9 . . 1.6582(5) ?
si2 al2 . . 0 ?
si2 o3 . . 1.6244(4) ?
si2 o7 . . 1.6476(5) ?
si2 o8 . . 1.6316(6) ?
si2 na3 . 1_655 3.1801(18) ?
si3 al3 . . 0 ?
si3 o1 . . 1.6363(6) ?
si3 o5 . . 1.6147(4) ?
si3 na3 . 3_567 3.1386(10) ?
si4 al4 . . 0 ?
si4 o2 . . 1.5980(4) ?
si4 o6 . . 1.6475(7) ?
si4 o7 . . 1.6546(5) ?
si4 na4 . 2_656 3.0617(12) ?
al1 al1 . 4_555 2.9347(12) ?
al1 al2 . 3_667 3.0028(11) ?
al1 o4 . . 1.6435(7) ?
al1 o8 . . 1.6009(4) ?
al1 o9 . . 1.6582(5) ?
al1 na1 . . 3.5034(10) ?
al2 al4 . . 2.9671(10) ?
al2 o3 . . 1.6244(4) ?
al2 o6 . 3_666 1.6860(11) ?
al2 o7 . . 1.6476(5) ?
al2 o8 . . 1.6316(6) ?
al2 na3 . 1_655 3.1801(18) ?
al3 al4 . 1_455 2.9744(10) ?
al3 o1 . . 1.6363(6) ?
al3 o2 . 3_666 1.6937(6) ?
al3 o5 . . 1.6147(4) ?
al3 na3 . 3_567 3.1386(10) ?
al3 na4 . . 3.2468(9) ?
al4 o2 . . 1.5980(4) ?
al4 o5 . 1_655 1.6932(7) ?
al4 o6 . . 1.6475(7) ?
al4 o7 . . 1.6546(5) ?
al4 na3 . 1_655 3.2485(14) ?
al4 na4 . 2_656 3.0617(12) ?
o2 na4 . 2_656 2.3849(7) ?
o4 na3 . 3_567 2.4153(6) ?
o5 na3 . . 2.3946(8) ?
o9 na1 . . 2.4158(9) ?
na3 na3 . 3_567 2.1647(9) ?
na3 na2 . 2_547 3.8392(11) ?
na4 na1 . . 2.8312(15) ?
na4 na2 . 2_546 3.596(2) ?
na1 na2 . 2_646 3.6880(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
al1 si1 o4 . . . 0 ?
al1 si1 o8 . . . 0 ?
al1 si1 o9 . . . 0 ?
o4 si1 o8 . . . 111.854(17) ?
o4 si1 o9 . . . 109.870(13) ?
o8 si1 o9 . . . 105.759(14) ?
al2 si2 o3 . . . 0 ?
al2 si2 o7 . . . 0 ?
al2 si2 o8 . . . 0 ?
al2 si2 na3 . . 1_655 0 ?
o3 si2 o7 . . . 111.989(18) ?
o3 si2 o8 . . . 109.040(14) ?
o3 si2 na3 . . 1_655 94.24(2) ?
o7 si2 o8 . . . 106.297(13) ?
o7 si2 na3 . . 1_655 63.89(2) ?
o8 si2 na3 . . 1_655 54.524(8) ?
al3 si3 o1 . . . 0 ?
al3 si3 o5 . . . 0 ?
al3 si3 na3 . . 3_567 0 ?
o1 si3 o5 . . . 111.109(13) ?
o1 si3 na3 . . 3_567 124.394(12) ?
o5 si3 na3 . . 3_567 55.07(2) ?
al4 si4 o2 . . . 0 ?
al4 si4 o6 . . . 0 ?
al4 si4 o7 . . . 0 ?
al4 si4 na4 . . 2_656 0 ?
o2 si4 o6 . . . 113.605(19) ?
o2 si4 o7 . . . 103.109(15) ?
o2 si4 na4 . . 2_656 50.381(10) ?
o6 si4 o7 . . . 112.00(2) ?
o6 si4 na4 . . 2_656 117.196(15) ?
o7 si4 na4 . . 2_656 54.507(9) ?
si1 al1 al1 . . 4_555 0 ?
si1 al1 al2 . . 3_667 0 ?
si1 al1 o4 . . . 0 ?
si1 al1 o8 . . . 0 ?
si1 al1 o9 . . . 0 ?
si1 al1 na1 . . . 0 ?
al1 al1 al2 4_555 . 3_667 110.713(5) ?
al1 al1 o4 4_555 . . 98.523(3) ?
al1 al1 o8 4_555 . . 132.930(8) ?
al1 al1 o9 4_555 . . 27.761(6) ?
al1 al1 na1 4_555 . . 65.239(6) ?
al2 al1 o4 3_667 . . 88.83(3) ?
al2 al1 o8 3_667 . . 105.174(16) ?
al2 al1 o9 3_667 . . 133.972(8) ?
al2 al1 na1 3_667 . . 147.01(2) ?
o4 al1 o8 . . . 111.854(17) ?
o4 al1 o9 . . . 109.870(13) ?
o4 al1 na1 . . . 124.01(2) ?
o8 al1 o9 . . . 105.759(14) ?
o8 al1 na1 . . . 68.014(13) ?
o9 al1 na1 . . . 37.747(2) ?
si2 al2 al1 . . 3_667 0 ?
si2 al2 al4 . . . 0 ?
si2 al2 o3 . . . 0 ?
si2 al2 o6 . . 3_666 0 ?
si2 al2 o7 . . . 0 ?
si2 al2 o8 . . . 0 ?
si2 al2 na3 . . 1_655 0 ?
al1 al2 al4 3_667 . . 125.44(3) ?
al1 al2 o3 3_667 . . 26.213(14) ?
al1 al2 o6 3_667 . 3_666 129.86(2) ?
al1 al2 o7 3_667 . . 106.82(3) ?
al1 al2 o8 3_667 . . 86.907(13) ?
al1 al2 na3 3_667 . 1_655 69.65(3) ?
al4 al2 o3 . . . 137.161(16) ?
al4 al2 o6 . . 3_666 101.84(3) ?
al4 al2 o7 . . . 26.095(10) ?
al4 al2 o8 . . . 88.180(12) ?
al4 al2 na3 . . 1_655 63.69(3) ?
o3 al2 o6 . . 3_666 106.52(2) ?
o3 al2 o7 . . . 111.989(18) ?
o3 al2 o8 . . . 109.040(14) ?
o3 al2 na3 . . 1_655 94.24(2) ?
o6 al2 o7 3_666 . . 110.46(3) ?
o6 al2 o8 3_666 . . 112.624(9) ?
o6 al2 na3 3_666 . 1_655 158.801(15) ?
o7 al2 o8 . . . 106.297(13) ?
o7 al2 na3 . . 1_655 63.89(2) ?
o8 al2 na3 . . 1_655 54.524(8) ?
si3 al3 al4 . . 1_455 0 ?
si3 al3 o1 . . . 0 ?
si3 al3 o2 . . 3_666 0 ?
si3 al3 o5 . . . 0 ?
si3 al3 na3 . . 3_567 0 ?
si3 al3 na4 . . . 0 ?
al4 al3 o1 1_455 . . 113.967(15) ?
al4 al3 o2 1_455 . 3_666 86.57(2) ?
al4 al3 o5 1_455 . . 26.620(17) ?
al4 al3 na3 1_455 . 3_567 76.78(2) ?
al4 al3 na4 1_455 . . 129.669(19) ?
o1 al3 o2 . . 3_666 110.799(10) ?
o1 al3 o5 . . . 111.109(13) ?
o1 al3 na3 . . 3_567 124.394(12) ?
o1 al3 na4 . . . 79.114(12) ?
o2 al3 o5 3_666 . . 111.377(18) ?
o2 al3 na3 3_666 . 3_567 124.539(14) ?
o2 al3 na4 3_666 . . 45.399(14) ?
o5 al3 na3 . . 3_567 55.07(2) ?
o5 al3 na4 . . . 156.078(15) ?
na3 al3 na4 3_567 . . 137.58(2) ?
si4 al4 al2 . . . 0 ?
si4 al4 al3 . . 1_655 0 ?
si4 al4 o2 . . . 0 ?
si4 al4 o5 . . 1_655 0 ?
si4 al4 o6 . . . 0 ?
si4 al4 o7 . . . 0 ?
si4 al4 na3 . . 1_655 0 ?
si4 al4 na4 . . 2_656 0 ?
al2 al4 al3 . . 1_655 124.839(17) ?
al2 al4 o2 . . . 125.783(11) ?
al2 al4 o5 . . 1_655 102.78(2) ?
al2 al4 o6 . . . 89.29(2) ?
al2 al4 o7 . . . 25.977(9) ?
al2 al4 na3 . . 1_655 61.35(3) ?
al2 al4 na4 . . 2_656 75.405(6) ?
al3 al4 o2 1_655 . . 104.108(17) ?
al3 al4 o5 1_655 . 1_655 25.296(17) ?
al3 al4 o6 1_655 . . 91.07(2) ?
al3 al4 o7 1_655 . . 132.787(19) ?
al3 al4 na3 1_655 . 1_655 70.96(2) ?
al3 al4 na4 1_655 . 2_656 146.853(5) ?
o2 al4 o5 . . 1_655 116.403(19) ?
o2 al4 o6 . . . 113.605(19) ?
o2 al4 o7 . . . 103.109(15) ?
o2 al4 na3 . . 1_655 126.833(17) ?
o2 al4 na4 . . 2_656 50.381(10) ?
o5 al4 o6 1_655 . . 104.28(2) ?
o5 al4 o7 1_655 . . 107.49(2) ?
o5 al4 na3 1_655 . 1_655 45.68(2) ?
o5 al4 na4 1_655 . 2_656 138.357(6) ?
o6 al4 o7 . . . 112.00(2) ?
o6 al4 na3 . . 1_655 119.307(19) ?
o6 al4 na4 . . 2_656 117.196(15) ?
o7 al4 na3 . . 1_655 61.83(2) ?
o7 al4 na4 . . 2_656 54.507(9) ?
na3 al4 na4 1_655 . 2_656 105.530(6) ?
si3 o1 si3 . . 4_555 137.822(11) ?
si3 o1 al3 . . . 0 ?
si3 o1 al3 . . 4_555 137.822(11) ?
si3 o1 al3 4_555 . . 137.822(11) ?
si3 o1 al3 4_555 . 4_555 0 ?
al3 o1 al3 . . 4_555 137.822(11) ?
si4 o2 al3 . . 3_666 142.553(11) ?
si4 o2 al4 . . . 0 ?
si4 o2 na4 . . 2_656 98.545(15) ?
al3 o2 al4 3_666 . . 142.553(11) ?
al3 o2 na4 3_666 . 2_656 104.227(15) ?
al4 o2 na4 . . 2_656 98.545(15) ?
si2 o3 al2 . . . 0 ?
si1 o4 al1 . . . 0 ?
si1 o4 na3 . . 3_567 119.865(18) ?
al1 o4 na3 . . 3_567 119.865(18) ?
si3 o5 al3 . . . 0 ?
si3 o5 al4 . . 1_455 128.085(19) ?
si3 o5 na3 . . . 127.94(2) ?
al3 o5 al4 . . 1_455 128.085(19) ?
al3 o5 na3 . . . 127.94(2) ?
al4 o5 na3 1_455 . . 103.93(2) ?
si4 o6 al2 . . 3_666 139.580(11) ?
si4 o6 al4 . . . 0 ?
al2 o6 al4 3_666 . . 139.580(11) ?
si2 o7 si4 . . . 127.929(13) ?
si2 o7 al2 . . . 0 ?
si2 o7 al4 . . . 127.929(13) ?
si4 o7 al2 . . . 127.929(13) ?
si4 o7 al4 . . . 0 ?
al2 o7 al4 . . . 127.929(13) ?
si1 o8 si2 . . . 139.216(12) ?
si1 o8 al1 . . . 0 ?
si1 o8 al2 . . . 139.216(12) ?
si2 o8 al1 . . . 139.216(12) ?
si2 o8 al2 . . . 0 ?
al1 o8 al2 . . . 139.216(12) ?
si1 o9 si1 . . 4_555 124.479(13) ?
si1 o9 al1 . . . 0 ?
si1 o9 al1 . . 4_555 124.479(13) ?
si1 o9 na1 . . . 117.405(7) ?
si1 o9 al1 4_555 . . 124.479(13) ?
si1 o9 al1 4_555 . 4_555 0 ?
si1 o9 na1 4_555 . . 117.405(7) ?
al1 o9 al1 . . 4_555 124.479(13) ?
al1 o9 na1 . . . 117.405(7) ?
al1 o9 na1 4_555 . . 117.405(7) ?
si2 na3 si3 1_455 . 3_567 105.39(2) ?
si2 na3 al2 1_455 . 1_455 0 ?
si2 na3 al3 1_455 . 3_567 105.39(2) ?
si2 na3 al4 1_455 . 1_455 54.96(3) ?
si2 na3 o4 1_455 . 3_567 73.23(2) ?
si2 na3 o5 1_455 . . 82.63(3) ?
si2 na3 na3 1_455 . 3_567 135.52(2) ?
si2 na3 na2 1_455 . 2_547 114.748(16) ?
si3 na3 al2 3_567 . 1_455 105.39(2) ?
si3 na3 al3 3_567 . 3_567 0 ?
si3 na3 al4 3_567 . 1_455 133.319(11) ?
si3 na3 o4 3_567 . 3_567 32.457(18) ?
si3 na3 o5 3_567 . . 145.975(14) ?
si3 na3 na3 3_567 . 3_567 83.91(2) ?
si3 na3 na2 3_567 . 2_547 93.175(16) ?
al2 na3 al3 1_455 . 3_567 105.39(2) ?
al2 na3 al4 1_455 . 1_455 54.96(3) ?
al2 na3 o4 1_455 . 3_567 73.23(2) ?
al2 na3 o5 1_455 . . 82.63(3) ?
al2 na3 na3 1_455 . 3_567 135.52(2) ?
al2 na3 na2 1_455 . 2_547 114.748(16) ?
al3 na3 al4 3_567 . 1_455 133.319(11) ?
al3 na3 o4 3_567 . 3_567 32.457(18) ?
al3 na3 o5 3_567 . . 145.975(14) ?
al3 na3 na3 3_567 . 3_567 83.91(2) ?
al3 na3 na2 3_567 . 2_547 93.175(16) ?
al4 na3 o4 1_455 . 3_567 114.076(15) ?
al4 na3 o5 1_455 . . 30.392(17) ?
al4 na3 na3 1_455 . 3_567 86.69(3) ?
al4 na3 na2 1_455 . 2_547 133.051(7) ?
o4 na3 o5 3_567 . . 142.293(9) ?
o4 na3 na3 3_567 . 3_567 109.895(16) ?
o4 na3 na2 3_567 . 2_547 102.641(15) ?
o5 na3 na3 . . 3_567 68.71(3) ?
o5 na3 na2 . . 2_547 113.765(11) ?
na3 na3 na2 3_567 . 2_547 107.843(18) ?
si4 na4 si4 2_646 . 3_666 152.918(9) ?
si4 na4 al3 2_646 . . 113.671(9) ?
si4 na4 al3 2_646 . 4_555 59.147(8) ?
si4 na4 al4 2_646 . 2_646 0 ?
si4 na4 al4 2_646 . 3_666 152.918(9) ?
si4 na4 o2 2_646 . 2_646 31.074(7) ?
si4 na4 o2 2_646 . 3_666 131.489(11) ?
si4 na4 na1 2_646 . . 103.096(5) ?
si4 na4 na2 2_646 . 2_546 76.675(5) ?
si4 na4 al3 3_666 . . 59.147(8) ?
si4 na4 al3 3_666 . 4_555 113.671(9) ?
si4 na4 al4 3_666 . 2_646 152.918(9) ?
si4 na4 al4 3_666 . 3_666 0 ?
si4 na4 o2 3_666 . 2_646 131.489(11) ?
si4 na4 o2 3_666 . 3_666 31.074(7) ?
si4 na4 na1 3_666 . . 103.096(5) ?
si4 na4 na2 3_666 . 2_546 76.675(5) ?
al3 na4 al3 . . 4_555 56.098(13) ?
al3 na4 al4 . . 2_646 113.671(9) ?
al3 na4 al4 . . 3_666 59.147(8) ?
al3 na4 o2 . . 2_646 82.643(15) ?
al3 na4 o2 . . 3_666 30.375(11) ?
al3 na4 na1 . . . 116.38(2) ?
al3 na4 na2 . . 2_546 67.42(2) ?
al3 na4 al4 4_555 . 2_646 59.147(8) ?
al3 na4 al4 4_555 . 3_666 113.671(9) ?
al3 na4 o2 4_555 . 2_646 30.375(11) ?
al3 na4 o2 4_555 . 3_666 82.643(15) ?
al3 na4 na1 4_555 . . 116.38(2) ?
al3 na4 na2 4_555 . 2_546 67.42(2) ?
al4 na4 al4 2_646 . 3_666 152.918(9) ?
al4 na4 o2 2_646 . 2_646 31.074(7) ?
al4 na4 o2 2_646 . 3_666 131.489(11) ?
al4 na4 na1 2_646 . . 103.096(5) ?
al4 na4 na2 2_646 . 2_546 76.675(5) ?
al4 na4 o2 3_666 . 2_646 131.489(11) ?
al4 na4 o2 3_666 . 3_666 31.074(7) ?
al4 na4 na1 3_666 . . 103.096(5) ?
al4 na4 na2 3_666 . 2_546 76.675(5) ?
o2 na4 o2 2_646 . 3_666 102.742(15) ?
o2 na4 na1 2_646 . . 121.240(12) ?
o2 na4 na2 2_646 . 2_546 60.646(13) ?
o2 na4 na1 3_666 . . 121.240(12) ?
o2 na4 na2 3_666 . 2_546 60.646(13) ?
na1 na4 na2 . . 2_546 175.56(2) ?
al1 na1 al1 . . 4_555 49.523(12) ?
al1 na1 o9 . . . 24.847(6) ?
al1 na1 na4 . . . 70.10(3) ?
al1 na1 na2 . . 2_646 154.284(8) ?
al1 na1 o9 4_555 . . 24.847(6) ?
al1 na1 na4 4_555 . . 70.10(3) ?
al1 na1 na2 4_555 . 2_646 154.284(8) ?
o9 na1 na4 . . . 65.85(3) ?
o9 na1 na2 . . 2_646 170.70(2) ?
na4 na1 na2 . . 2_646 104.85(3) ?
na3 na2 na3 2_557 . 3_567 107.781(15) ?
na3 na2 na4 2_557 . 2_556 93.847(18) ?
na3 na2 na1 2_557 . 2_656 124.314(9) ?
na3 na2 na4 3_567 . 2_556 93.847(18) ?
na3 na2 na1 3_567 . 2_656 124.314(9) ?
na4 na2 na1 2_556 . 2_656 100.41(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

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


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

# 11. STRUCTURE-FACTOR LIST



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   21    0    0    1    0
 11.54484 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
si1       2  2     0.637500 0.455230 0.361790 0.911551
 0.016430 0.038480 0.030170-0.015700 0.014290 0.000320      0000000000
si2       2  2     0.637500 0.505369 0.557298 0.733219
 0.019300 0.046100 0.024280-0.007710 0.000110 0.002910      0000000000
si3       2  2     0.637500 0.067399 0.366313 0.694396
 0.020740 0.050840 0.052490 0.008660 0.029350 0.020150      0000000000
si4       2  2     0.637500 0.792337 0.523232 0.578336
 0.031110 0.035460 0.030390 0.003060 0.019360 0.003770      0000000000
al1       4  2     0.362500 0.455230 0.361790 0.911551
 0.016430 0.038480 0.030170-0.015700 0.014290 0.000320      0000000000
al2       4  2     0.362500 0.505369 0.557298 0.733219
 0.019300 0.046100 0.024280-0.007710 0.000110 0.002910      0000000000
al3       4  2     0.362500 0.067399 0.366313 0.694396
 0.020740 0.050840 0.052490 0.008660 0.029350 0.020150      0000000000
al4       4  2     0.362500 0.792337 0.523232 0.578336
 0.031110 0.035460 0.030390 0.003060 0.019360 0.003770      0000000000
o1        1  2     0.500000-0.006483 0.250000 0.691237
 0.034630 0.040710 0.035460 0.000000 0.020400 0.000000      0000000000
o2        1  2     1.000000 0.878849 0.608062 0.488275
 0.041170 0.052250 0.048350-0.000400 0.035810 0.012270      0000000000
o3        1  2     1.000000 0.461926 0.635511 0.870308
 0.055650 0.044830 0.027710 0.004650 0.011270 0.010520      0000000000
o4        1  2     1.000000 0.245328 0.380348 0.866473
 0.064910 0.075190 0.043240 0.000470 0.010720-0.019970      0000000000
o5        1  2     1.000000-0.070078 0.448166 0.725509
 0.042050 0.042910 0.045650 0.012920 0.026660-0.006280      0000000000
o6        1  2     1.000000 0.668727 0.442342 0.441785
 0.026210 0.099660 0.017590 0.014300 0.006260-0.011910      0000000000
o7        1  2     1.000000 0.680403 0.591297 0.680928
 0.020690 0.046860 0.071260 0.016260 0.020360 0.018910      0000000000
o8        1  2     1.000000 0.545657 0.444861 0.821360
 0.067580 0.035640 0.054330-0.017020 0.019290 0.014090      0000000000
o9        1  2     0.500000 0.493837 0.250000 0.834787
 0.062950 0.041760 0.048750 0.000000 0.047490 0.000000      0000000000
na3       3  2     0.455060-0.135209 0.486297 0.988688
 0.082450 0.202490 0.038960 0.073050-0.036170-0.089920      0000000000
na4       3  2     0.304125 0.293757 0.250000 0.479253
 1.562390 0.038730 2.000000 0.000000 1.780680 0.000000      0000000000
na1       3  2     0.209090 0.657359 0.250000 0.627711
 0.020970 0.317690-0.016530 0.000000-0.000030 0.000000      0000000000
na2       3  2     0.500000 0.162094 0.750000 0.741419
 0.125110 0.756500 0.557030 0.000000 0.029100 0.000000      0000000000
--------------------------   s.u. block   --------------------------------------
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
si1                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
si2                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
si3                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
si4                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
al1                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
al2                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
al3                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
al4                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o1                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o2                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o3                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o4                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o5                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o6                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o7                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o8                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
o9                 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
na3                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
na4                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
na1                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
na2                0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
#--------------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 8.062 13.126 8.117 90 106.693 90
esdcell 0.0016 0.0026 0.0016 0 0.03 0
spgroup P21/m 11 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z
symmetry -x -y -z
symmetry x -y+1/2 z
unitsnumb 4
atlist O8 Si2.5 Na1.5 Al1.5
formtab -62
atom O atradius 0.74 color 254003000
atom Si atradius 1.18 color 27059250
atom Na atradius 1.91 color 249220060
atom Al atradius 1.43 color 129178214
roundmethod 1
end
*******************************************************************************
refine
  cycles 1 siglevel 2
  fixed all *
end refine
fourier
end fourier
dist
  angles 1 include 3
end dist
contour
end contour
;




