# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2056929'
loop_
_audit_author_name
_audit_author_address
'Nana Yan'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2021-01-16 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Al24 K6.35 O96 P16.36 Si7.64 '
_chemical_formula_weight         3153.26
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 2 3'
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_Int_Tables_number      197

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 x+1/2,y+1/2,z+1/2
14 -x+1/2,-y+1/2,z+1/2
15 -x+1/2,y+1/2,-z+1/2
16 x+1/2,-y+1/2,-z+1/2
17 z+1/2,x+1/2,y+1/2
18 z+1/2,-x+1/2,-y+1/2
19 -z+1/2,-x+1/2,y+1/2
20 -z+1/2,x+1/2,-y+1/2
21 y+1/2,z+1/2,x+1/2
22 -y+1/2,z+1/2,-x+1/2
23 y+1/2,-z+1/2,-x+1/2
24 -y+1/2,-z+1/2,x+1/2

_cell_length_a                   14.46560(10)
_cell_length_b                   14.46560(10)
_cell_length_c                   14.46560(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3026.98(4)

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    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    7.544
_exptl_crystal_description       ?
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_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          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?



_pd_proc_ls_prof_R_factor        0.02768
_pd_proc_ls_prof_wR_factor       0.04324
_pd_proc_ls_prof_wR_expected     0.01283
_refine_ls_goodness_of_fit_all   3.3713
_refine_ls_R_I_factor            0.01775








_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          -0.00129
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  TOPAS
_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
Al1 Al 0.2694(2) 0.1231(3) 0.4233(2) Uiso 0.00336(17) 24 1 d . . .
P1 P 0.1236(3) 0.2771(2) 0.4281(2) Uiso 0.0040(2) 24 0.6818 d . . .
Si2 Si 0.1236(3) 0.2771(2) 0.4281(2) Uiso 0.0040(2) 24 0.3182 d . . .
O1 O 0.0418(4) 0.2147(4) 0.3938(7) Uiso 0.0067(4) 24 1 d . . .
O2 O 0.1981(4) 0.0332(4) 0.3856(6) Uiso 0.0067(4) 24 1 d . . .
O3 O 0.2165(4) 0.2287(4) 0.4035(2) Uiso 0.0067(4) 24 1 d . . .
O4 O 0.1270(4) 0.1213(5) 0.6204(2) Uiso 0.0067(4) 24 1 d . . .
K1 K 0.4944(7) -0.0279(4) 0.4755(5) Uiso 0.0101(5) 24 0.2281(3) d . . .
K2 K 0.3484(7) 0.6516(7) 0.6516(7) Uiso 0.0101(5) 8 0.1100(3) d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
? ? ? ? ? ? ? ?

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
Al1 K1 . 2_655 3.760(10) ?
Al1 K1 . 4_556 3.825(10) ?
Al1 K2 . 4_566 3.620(11) ?
P1 Si2 . . 0 ?
P1 O1 . . 1.569(7) ?
P1 O2 . 19_555 1.568(6) ?
P1 O3 . . 1.557(7) ?
P1 O4 . 18_455 1.561(7) ?
P1 K1 . 10_556 3.378(8) ?
P1 K2 . 4_566 3.601(11) ?
Si2 O1 . . 1.569(7) ?
Si2 O2 . 19_555 1.568(6) ?
Si2 O3 . . 1.557(7) ?
Si2 O4 . 18_455 1.561(7) ?
Si2 K1 . 10_556 3.378(8) ?
Si2 K2 . 4_566 3.601(11) ?
O2 K1 . 19_555 2.834(10) ?
O3 K2 . 4_566 2.697(12) ?
O4 K1 . 20_545 2.713(10) ?
K1 K1 . 2_655 0.823(9) ?
K1 K1 . 3_656 0.727(10) ?
K1 K1 . 4_556 1.074(9) ?

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
K1 Al1 K1 2_655 . 4_556 10.96(16) ?
K1 Al1 K2 2_655 . 4_566 95.9(2) ?
K1 Al1 K2 4_556 . 4_566 99.8(2) ?
Si2 P1 O1 . . . 0 ?
Si2 P1 O2 . . 19_555 0 ?
Si2 P1 O3 . . . 0 ?
Si2 P1 O4 . . 18_455 0 ?
Si2 P1 K1 . . 10_556 0 ?
Si2 P1 K2 . . 4_566 0 ?
O1 P1 O2 . . 19_555 112.0(5) ?
O1 P1 O3 . . . 108.7(4) ?
O1 P1 O4 . . 18_455 110.1(4) ?
O1 P1 K1 . . 10_556 106.5(3) ?
O1 P1 K2 . . 4_566 138.1(4) ?
O2 P1 O3 19_555 . . 113.4(4) ?
O2 P1 O4 19_555 . 18_455 103.8(4) ?
O2 P1 K1 19_555 . 10_556 56.6(3) ?
O2 P1 K2 19_555 . 4_566 108.8(4) ?
O3 P1 O4 . . 18_455 108.7(3) ?
O3 P1 K1 . . 10_556 144.3(3) ?
O3 P1 K2 . . 4_566 43.6(3) ?
O4 P1 K1 18_455 . 10_556 52.0(3) ?
O4 P1 K2 18_455 . 4_566 68.0(2) ?
K1 P1 K2 10_556 . 4_566 103.5(2) ?
P1 Si2 O1 . . . 0 ?
P1 Si2 O2 . . 19_555 0 ?
P1 Si2 O3 . . . 0 ?
P1 Si2 O4 . . 18_455 0 ?
P1 Si2 K1 . . 10_556 0 ?
P1 Si2 K2 . . 4_566 0 ?
O1 Si2 O2 . . 19_555 112.0(5) ?
O1 Si2 O3 . . . 108.7(4) ?
O1 Si2 O4 . . 18_455 110.1(4) ?
O1 Si2 K1 . . 10_556 106.5(3) ?
O1 Si2 K2 . . 4_566 138.1(4) ?
O2 Si2 O3 19_555 . . 113.4(4) ?
O2 Si2 O4 19_555 . 18_455 103.8(4) ?
O2 Si2 K1 19_555 . 10_556 56.6(3) ?
O2 Si2 K2 19_555 . 4_566 108.8(4) ?
O3 Si2 O4 . . 18_455 108.7(3) ?
O3 Si2 K1 . . 10_556 144.3(3) ?
O3 Si2 K2 . . 4_566 43.6(3) ?
O4 Si2 K1 18_455 . 10_556 52.0(3) ?
O4 Si2 K2 18_455 . 4_566 68.0(2) ?
K1 Si2 K2 10_556 . 4_566 103.5(2) ?
P1 O1 Si2 . . . 0 ?
P1 O2 Si2 22_545 . 22_545 0 ?
P1 O2 K1 22_545 . 19_555 95.9(4) ?
Si2 O2 K1 22_545 . 19_555 95.9(4) ?
P1 O3 Si2 . . . 0 ?
P1 O3 K2 . . 4_566 112.9(4) ?
Si2 O3 K2 . . 4_566 112.9(4) ?
P1 O4 Si2 24_555 . 24_555 0 ?
P1 O4 K1 24_555 . 20_545 101.0(4) ?
Si2 O4 K1 24_555 . 20_545 101.0(4) ?
Al1 K1 Al1 2_655 . 4_556 135.90(19) ?
Al1 K1 P1 2_655 . 7_655 51.52(14) ?
Al1 K1 Si2 2_655 . 7_655 51.52(14) ?
Al1 K1 O2 2_655 . 22_545 77.8(2) ?
Al1 K1 O4 2_655 . 23_555 25.14(17) ?
Al1 K1 K1 2_655 . 2_655 100.4(10) ?
Al1 K1 K1 2_655 . 3_656 89.6(11) ?
Al1 K1 K1 2_655 . 4_556 114.1(8) ?
Al1 K1 P1 4_556 . 7_655 117.4(2) ?
Al1 K1 Si2 4_556 . 7_655 117.4(2) ?
Al1 K1 O2 4_556 . 22_545 93.5(3) ?
Al1 K1 O4 4_556 . 23_555 127.4(2) ?
Al1 K1 K1 4_556 . 2_655 121.4(10) ?
Al1 K1 K1 4_556 . 3_656 79.4(10) ?
Al1 K1 K1 4_556 . 4_556 91.0(7) ?
P1 K1 Si2 7_655 . 7_655 0 ?
P1 K1 O2 7_655 . 22_545 27.49(15) ?
P1 K1 O4 7_655 . 23_555 26.98(16) ?
P1 K1 K1 7_655 . 2_655 109.7(8) ?
P1 K1 K1 7_655 . 3_656 139.0(11) ?
P1 K1 K1 7_655 . 4_556 150.3(7) ?
Si2 K1 O2 7_655 . 22_545 27.49(15) ?
Si2 K1 O4 7_655 . 23_555 26.98(16) ?
Si2 K1 K1 7_655 . 2_655 109.7(8) ?
Si2 K1 K1 7_655 . 3_656 139.0(11) ?
Si2 K1 K1 7_655 . 4_556 150.3(7) ?
O2 K1 O4 22_545 . 23_555 52.6(2) ?
O2 K1 K1 22_545 . 2_655 117.4(8) ?
O2 K1 K1 22_545 . 3_656 153.5(8) ?
O2 K1 K1 22_545 . 4_556 156.4(7) ?
O4 K1 K1 23_555 . 2_655 110.5(10) ?
O4 K1 K1 23_555 . 3_656 112.5(11) ?
O4 K1 K1 23_555 . 4_556 137.0(9) ?
K1 K1 K1 2_655 . 3_656 87.5(10) ?
K1 K1 K1 2_655 . 4_556 42.5(7) ?
K1 K1 K1 3_656 . 4_556 50.0(7) ?
Al1 K2 Al1 4_566 . 6_566 94.6(2) ?
Al1 K2 Al1 4_566 . 11_566 94.6(2) ?
Al1 K2 P1 4_566 . 4_566 50.30(15) ?
Al1 K2 P1 4_566 . 6_566 51.22(16) ?
Al1 K2 P1 4_566 . 11_566 117.9(3) ?
Al1 K2 Si2 4_566 . 4_566 50.30(15) ?
Al1 K2 Si2 4_566 . 6_566 51.22(16) ?
Al1 K2 Si2 4_566 . 11_566 117.9(3) ?
Al1 K2 O3 4_566 . 4_566 27.14(17) ?
Al1 K2 O3 4_566 . 6_566 69.4(3) ?
Al1 K2 O3 4_566 . 11_566 106.0(3) ?
Al1 K2 Al1 6_566 . 11_566 94.6(2) ?
Al1 K2 P1 6_566 . 4_566 117.9(3) ?
Al1 K2 P1 6_566 . 6_566 50.30(15) ?
Al1 K2 P1 6_566 . 11_566 51.22(16) ?
Al1 K2 Si2 6_566 . 4_566 117.9(3) ?
Al1 K2 Si2 6_566 . 6_566 50.30(15) ?
Al1 K2 Si2 6_566 . 11_566 51.22(16) ?
Al1 K2 O3 6_566 . 4_566 106.0(3) ?
Al1 K2 O3 6_566 . 6_566 27.14(17) ?
Al1 K2 O3 6_566 . 11_566 69.4(3) ?
Al1 K2 P1 11_566 . 4_566 51.22(16) ?
Al1 K2 P1 11_566 . 6_566 117.9(3) ?
Al1 K2 P1 11_566 . 11_566 50.30(15) ?
Al1 K2 Si2 11_566 . 4_566 51.22(16) ?
Al1 K2 Si2 11_566 . 6_566 117.9(3) ?
Al1 K2 Si2 11_566 . 11_566 50.30(15) ?
Al1 K2 O3 11_566 . 4_566 69.4(3) ?
Al1 K2 O3 11_566 . 6_566 106.0(3) ?
Al1 K2 O3 11_566 . 11_566 27.14(17) ?
P1 K2 P1 4_566 . 6_566 97.0(3) ?
P1 K2 P1 4_566 . 11_566 97.0(3) ?
P1 K2 Si2 4_566 . 4_566 0 ?
P1 K2 Si2 4_566 . 6_566 97.0(3) ?
P1 K2 Si2 4_566 . 11_566 97.0(3) ?
P1 K2 O3 4_566 . 4_566 23.46(16) ?
P1 K2 O3 4_566 . 6_566 105.7(3) ?
P1 K2 O3 4_566 . 11_566 74.4(3) ?
P1 K2 P1 6_566 . 11_566 97.0(3) ?
P1 K2 Si2 6_566 . 4_566 97.0(3) ?
P1 K2 Si2 6_566 . 6_566 0 ?
P1 K2 Si2 6_566 . 11_566 97.0(3) ?
P1 K2 O3 6_566 . 4_566 74.4(3) ?
P1 K2 O3 6_566 . 6_566 23.46(16) ?
P1 K2 O3 6_566 . 11_566 105.7(3) ?
P1 K2 Si2 11_566 . 4_566 97.0(3) ?
P1 K2 Si2 11_566 . 6_566 97.0(3) ?
P1 K2 Si2 11_566 . 11_566 0 ?
P1 K2 O3 11_566 . 4_566 105.7(3) ?
P1 K2 O3 11_566 . 6_566 74.4(3) ?
P1 K2 O3 11_566 . 11_566 23.46(16) ?
Si2 K2 Si2 4_566 . 6_566 97.0(3) ?
Si2 K2 Si2 4_566 . 11_566 97.0(3) ?
Si2 K2 O3 4_566 . 4_566 23.46(16) ?
Si2 K2 O3 4_566 . 6_566 105.7(3) ?
Si2 K2 O3 4_566 . 11_566 74.4(3) ?
Si2 K2 Si2 6_566 . 11_566 97.0(3) ?
Si2 K2 O3 6_566 . 4_566 74.4(3) ?
Si2 K2 O3 6_566 . 6_566 23.46(16) ?
Si2 K2 O3 6_566 . 11_566 105.7(3) ?
Si2 K2 O3 11_566 . 4_566 105.7(3) ?
Si2 K2 O3 11_566 . 6_566 74.4(3) ?
Si2 K2 O3 11_566 . 11_566 23.46(16) ?
O3 K2 O3 4_566 . 6_566 86.8(3) ?
O3 K2 O3 4_566 . 11_566 86.8(3) ?
O3 K2 O3 6_566 . 11_566 86.8(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

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2056931'
loop_
_audit_author_name
_audit_author_address
'Nana Yan'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2021-01-16 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Al24 Na7.90 O96 P16.36 Si7.64'
_chemical_formula_weight         3086.32
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 2 3'
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_Int_Tables_number      197

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 x+1/2,y+1/2,z+1/2
14 -x+1/2,-y+1/2,z+1/2
15 -x+1/2,y+1/2,-z+1/2
16 x+1/2,-y+1/2,-z+1/2
17 z+1/2,x+1/2,y+1/2
18 z+1/2,-x+1/2,-y+1/2
19 -z+1/2,-x+1/2,y+1/2
20 -z+1/2,x+1/2,-y+1/2
21 y+1/2,z+1/2,x+1/2
22 -y+1/2,z+1/2,-x+1/2
23 y+1/2,-z+1/2,-x+1/2
24 -y+1/2,-z+1/2,x+1/2

_cell_length_a                   14.4720(2)
_cell_length_b                   14.4720(2)
_cell_length_c                   14.4720(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3031.00(7)

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    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    5.860
_exptl_crystal_description       ?
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_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          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?




_pd_proc_ls_prof_R_factor        0.01473
_pd_proc_ls_prof_wR_factor       0.02133
_pd_proc_ls_prof_wR_expected     0.01397
_refine_ls_goodness_of_fit_all   1.5266
_refine_ls_R_I_factor            0.00658







_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          0.00031
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  TOPAS
_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
Al1 Al 0.2727(5) 0.1232(4) 0.4223(4) Uiso 0.0054(3) 24 1 d . . .
P1 P 0.1238(4) 0.2756(4) 0.4266(3) Uiso 0.0066(4) 24 0.6816 d . . .
Si2 Si 0.1238(4) 0.2756(4) 0.4266(3) Uiso 0.0066(4) 24 0.3184 d . . .
O1 O 0.0409(6) 0.2154(7) 0.3967(5) Uiso 0.0109(6) 24 1 d . . .
O2 O 0.2069(6) 0.0330(5) 0.3754(5) Uiso 0.0109(6) 24 1 d . . .
O3 O 0.2146(7) 0.2245(5) 0.4001(3) Uiso 0.0109(6) 24 1 d . . .
O4 O 0.1253(5) 0.1174(5) 0.6224(3) Uiso 0.0109(6) 24 1 d . . .
Na1 Na 0.470(2) 0.471(2) 0.8945(7) Uiso 0.0163(9) 24 0.2490(7) d . . .
Na2 Na 0.3162(7) 0.6838(7) 0.6838(7) Uiso 0.0163(9) 8 0.240(2) d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
? ? ? ? ? ? ? ?

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
Al1 Na1 . 11_566 3.28(3) ?
Al1 Na2 . 4_566 3.249(12) ?
P1 Si2 . . 0 ?
P1 O1 . . 1.545(11) ?
P1 O2 . 19_555 1.561(8) ?
P1 O3 . . 1.556(11) ?
P1 O4 . 18_455 1.569(9) ?
Si2 O1 . . 1.545(11) ?
Si2 O2 . 19_555 1.561(8) ?
Si2 O3 . . 1.556(11) ?
Si2 O4 . 18_455 1.569(9) ?
Si2 Na1 . 8_656 3.19(3) ?
O3 Na2 . 4_566 2.323(13) ?
Na1 Na1 . 2_665 1.21(4) ?
Na1 Na1 . 3_657 3.175(18) ?
Na1 Na1 . 4_567 3.167(18) ?

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
Na1 Al1 Na2 11_566 . 4_566 97.0(4) ?
Si2 P1 O1 . . . 0 ?
Si2 P1 O2 . . 19_555 0 ?
Si2 P1 O3 . . . 0 ?
Si2 P1 O4 . . 18_455 0 ?
O1 P1 O2 . . 19_555 111.9(5) ?
O1 P1 O3 . . . 108.6(6) ?
O1 P1 O4 . . 18_455 113.1(5) ?
O2 P1 O3 19_555 . . 108.3(5) ?
O2 P1 O4 19_555 . 18_455 104.6(5) ?
O3 P1 O4 . . 18_455 110.2(5) ?
P1 Si2 O1 . . . 0 ?
P1 Si2 O2 . . 19_555 0 ?
P1 Si2 O3 . . . 0 ?
P1 Si2 O4 . . 18_455 0 ?
P1 Si2 Na1 . . 8_656 0 ?
O1 Si2 O2 . . 19_555 111.9(5) ?
O1 Si2 O3 . . . 108.6(6) ?
O1 Si2 O4 . . 18_455 113.1(5) ?
O1 Si2 Na1 . . 8_656 124.3(5) ?
O2 Si2 O3 19_555 . . 108.3(5) ?
O2 Si2 O4 19_555 . 18_455 104.6(5) ?
O2 Si2 Na1 19_555 . 8_656 53.1(6) ?
O3 Si2 O4 . . 18_455 110.2(5) ?
O3 Si2 Na1 . . 8_656 127.1(4) ?
O4 Si2 Na1 18_455 . 8_656 51.8(6) ?
P1 O1 Si2 . . . 0 ?
P1 O2 Si2 22_545 . 22_545 0 ?
P1 O3 Si2 . . . 0 ?
P1 O3 Na2 . . 4_566 113.1(5) ?
Si2 O3 Na2 . . 4_566 113.1(5) ?
P1 O4 Si2 24_555 . 24_555 0 ?
Al1 Na1 Si2 8_656 . 11_566 145.1(10) ?
Al1 Na1 Na1 8_656 . 2_665 105(2) ?
Al1 Na1 Na1 8_656 . 3_657 86.9(8) ?
Al1 Na1 Na1 8_656 . 4_567 107.9(8) ?
Si2 Na1 Na1 11_566 . 2_665 108(2) ?
Si2 Na1 Na1 11_566 . 3_657 108.7(8) ?
Si2 Na1 Na1 11_566 . 4_567 87.5(8) ?
Na1 Na1 Na1 2_665 . 3_657 78.7(10) ?
Na1 Na1 Na1 2_665 . 4_567 79.4(10) ?
Na1 Na1 Na1 3_657 . 4_567 22.0(7) ?
Al1 Na2 Al1 4_566 . 6_566 109.3(3) ?
Al1 Na2 Al1 4_566 . 11_566 109.3(3) ?
Al1 Na2 O3 4_566 . 4_566 30.6(3) ?
Al1 Na2 O3 4_566 . 6_566 80.0(4) ?
Al1 Na2 O3 4_566 . 11_566 129.6(4) ?
Al1 Na2 Al1 6_566 . 11_566 109.3(3) ?
Al1 Na2 O3 6_566 . 4_566 129.6(4) ?
Al1 Na2 O3 6_566 . 6_566 30.6(3) ?
Al1 Na2 O3 6_566 . 11_566 80.0(4) ?
Al1 Na2 O3 11_566 . 4_566 80.0(4) ?
Al1 Na2 O3 11_566 . 6_566 129.6(4) ?
Al1 Na2 O3 11_566 . 11_566 30.6(3) ?
O3 Na2 O3 4_566 . 6_566 105.5(5) ?
O3 Na2 O3 4_566 . 11_566 105.5(5) ?
O3 Na2 O3 6_566 . 11_566 105.5(5) ?

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

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

# start Validation Reply Form
_vrf_PLAT601_I                   
;
PROBLEM:  Unit Cell Contains Solvent Accessible VOIDS of .        299 Ang**3
RESPONSE:The cif checked here is about molecular sieve material.  
It is a porous material with well-defined cavities. 
Our sample has been calcined to remove templates within cavities.
Furthermore, it has been dehydrated and sealed before collecting data.
Therefore, the cavities are relatively empty.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2056930'
loop_
_audit_author_name
_audit_author_address
'Nana Yan'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2021-01-16 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ' 	Al24 Cs6.60 O96 P16.26 Si7.74 '
_chemical_formula_weight         3781.70
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 2 3'
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_Int_Tables_number      197

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 x+1/2,y+1/2,z+1/2
14 -x+1/2,-y+1/2,z+1/2
15 -x+1/2,y+1/2,-z+1/2
16 x+1/2,-y+1/2,-z+1/2
17 z+1/2,x+1/2,y+1/2
18 z+1/2,-x+1/2,-y+1/2
19 -z+1/2,-x+1/2,y+1/2
20 -z+1/2,x+1/2,-y+1/2
21 y+1/2,z+1/2,x+1/2
22 -y+1/2,z+1/2,-x+1/2
23 y+1/2,-z+1/2,-x+1/2
24 -y+1/2,-z+1/2,x+1/2

_cell_length_a                   14.6832(2)
_cell_length_b                   14.6832(2)
_cell_length_c                   14.6832(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3165.64(7)

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    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    19.918
_exptl_crystal_description       ?
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_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          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?


_pd_proc_ls_prof_R_factor        0.04314
_pd_proc_ls_prof_wR_factor       0.06811
_pd_proc_ls_prof_wR_expected     0.01603
_refine_ls_goodness_of_fit_all   4.2486
_refine_ls_R_I_factor            0.05352



_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          -0.00099
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cs -0.3680 2.1192 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  TOPAS
_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
P1 P 0.2726(9) 0.1222(10) 0.4235(7) Uiso 0.0076 24 0.6773 d . . .
Si1 Si 0.2726(9) 0.1222(10) 0.4235(7) Uiso 0.0076 24 0.3227 d . . .
Al1 Al 0.1195(11) 0.2693(10) 0.4177(8) Uiso 0.0063 24 1 d . . .
O1 O 0.0283(13) 0.2025(13) 0.3778(15) Uiso 0.0127 24 1 d . . .
O2 O 0.2177(12) 0.0363(13) 0.3890(15) Uiso 0.0127 24 1 d . . .
O3 O 0.2171(15) 0.2075(14) 0.3913(5) Uiso 0.0127 24 1 d . . .
O4 O 0.1226(14) 0.1313(12) 0.6300(6) Uiso 0.0127 24 1 d . . .
Cs1 Cs 0.499(9) -0.0084(5) 0.50049(2000) Uiso 0.019 24 0.25000(18) d . . .
Cs2 Cs 0.3485(8) 0.6515(8) 0.6515(8) Uiso 0.019 8 0.0750(2) d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
? ? ? ? ? ? ? ?

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
P1 Si1 . . 0 ?
P1 O1 . 24_555 1.58(2) ?
P1 O2 . . 1.58(2) ?
P1 O3 . . 1.57(2) ?
P1 O4 . 22_545 1.57(2) ?
P1 Cs1 . . 4.00(11) ?
P1 Cs1 . 2_655 3.91(11) ?
P1 Cs1 . 4_556 3.88(11) ?
P1 Cs2 . 4_566 3.674(18) ?
Si1 O1 . 24_555 1.58(2) ?
Si1 O2 . . 1.58(2) ?
Si1 O3 . . 1.57(2) ?
Si1 O4 . 22_545 1.57(2) ?
Si1 Cs1 . . 4.00(11) ?
Si1 Cs1 . 2_655 3.91(11) ?
Si1 Cs1 . 3_656 4.02(11) ?
Si1 Cs1 . 4_556 3.88(11) ?
Si1 Cs2 . 4_566 3.674(18) ?
Al1 Cs1 . 9_555 4.06(4) ?
Al1 Cs1 . 10_556 3.96(4) ?
Al1 Cs1 . 11_566 4.06(4) ?
Al1 Cs1 . 12_565 3.94(4) ?
Al1 Cs2 . 4_566 3.70(2) ?
O3 Cs2 . 4_566 2.90(2) ?
O4 Cs1 . 18_455 3.17(8) ?
O4 Cs1 . 20_545 3.20(8) ?
Cs1 Cs1 . 2_655 0.25(2) ?
Cs1 Cs1 . 3_656 0.03(17) ?
Cs1 Cs1 . 4_556 0.247(10) ?

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




O1 P1 O2 24_555 . . 115.5(14) ?
O1 P1 O3 24_555 . . 114.4(12) ?
O1 P1 O4 24_555 . 22_545 102.2(12) ?
O2 P1 O3 . . . 106.0(12) ?
O2 P1 O4 . . 22_545 112.3(11) ?
O3 P1 O4 . . 22_545 106.2(11) ?







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

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?


# start Validation Reply Form
_vrf_PLAT043_I                   
;
PROBLEM:  Calculated and Reported Mol. Weight Differ by ..     398.73  
RESPONSE: Since the z value of Cs1 is approximately equal to 0.5, 
so the multiplicity of Cs1 was considered as the wrong 8 rather than 24. 
Therefore, the Mol. Weight has been calculated wrong automatically.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2056932'
loop_
_audit_author_name
_audit_author_address
'Nana Yan'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            '	Al24 Cs6.60 O157.98 P16.26 Si7.74'
_chemical_formula_weight         4773.34
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 2 3'
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_Int_Tables_number      197

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 x+1/2,y+1/2,z+1/2
14 -x+1/2,-y+1/2,z+1/2
15 -x+1/2,y+1/2,-z+1/2
16 x+1/2,-y+1/2,-z+1/2
17 z+1/2,x+1/2,y+1/2
18 z+1/2,-x+1/2,-y+1/2
19 -z+1/2,-x+1/2,y+1/2
20 -z+1/2,x+1/2,-y+1/2
21 y+1/2,z+1/2,x+1/2
22 -y+1/2,z+1/2,-x+1/2
23 y+1/2,-z+1/2,-x+1/2
24 -y+1/2,-z+1/2,x+1/2

_cell_length_a                   14.6833(2)
_cell_length_b                   14.6833(2)
_cell_length_c                   14.6833(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3165.71(7)

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    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    20.511
_exptl_crystal_description       ?
_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      25
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu Ka1'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            ?
_diffrn_reflns_theta_min         ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_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          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             ?
_reflns_number_gt                ?
_reflns_threshold_expression     ?


_pd_proc_ls_prof_R_factor        0.03470
_pd_proc_ls_prof_wR_factor       0.04392
_pd_proc_ls_prof_wR_expected     0.02011
_refine_ls_goodness_of_fit_all   2.1844
_refine_ls_R_I_factor            0.02336




_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          0.00094
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cs -0.3680 2.1192 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  TOPAS
_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
P1 P 0.2706(8) 0.1245(7) 0.4176(12) Uiso 0.0194(10) 24 0.6773 d . . .
Si2 Si 0.2706(8) 0.1245(7) 0.4176(12) Uiso 0.0194(10) 24 0.3227 d . . .
Al1 Al 0.1142(9) 0.2638(9) 0.4194(14) Uiso 0.0161(8) 24 1 d . . .
O1 O 0.0235(18) 0.2065(19) 0.3747(16) Uiso 0.0322(16) 24 1 d . . .
O2 O 0.217(2) 0.0340(14) 0.3837(18) Uiso 0.0322(16) 24 1 d . . .
O3 O 0.214(3) 0.213(3) 0.3947(7) Uiso 0.0322(16) 24 1 d . . .
O4 O 0.135(3) 0.134(3) 0.6301(8) Uiso 0.0322(16) 24 1 d . . .
Cs1 Cs -0.0164(5) 0.490(2) 0.496(2) Uiso 0.027(4) 24 0.25 d . . .
Cs2 Cs 0.3815(16) 0.6185(16) 0.6185(16) Uiso 0.027(4) 8 0.0749 d . . .
Ow2 O 0.643(8) 0.643(8) 0.643(8) Uiso 0.117(9) 8 0.200(10) d . . .
Ow3 O 0.346(2) 0.628(6) 0.616(5) Uiso 0.117(9) 24 0.826(7) d . . .
Ow4 O 0.3924(18) 0.586(3) 0.2886(14) Uiso 0.117(9) 24 0.930(19) d . . .
Ow5 O 0.4968(19) 0.7840(12) 0.4370(15) Uiso 0.117(9) 24 0.760(15) d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
? ? ? ? ? ? ? ?

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
P1 Si2 . . 0 ?
P1 O1 . 24_555 1.59(3) ?
P1 O3 . . 1.58(4) ?
P1 Cs1 . 6_556 3.91(3) ?
P1 Cs1 . 7_655 3.92(3) ?
Si2 O1 . 24_555 1.59(3) ?
Si2 O2 . . 1.62(3) ?
Si2 O3 . . 1.58(4) ?
Si2 O4 . 22_545 1.60(5) ?
Si2 Cs1 . 5_555 4.05(3) ?
Si2 Cs1 . 6_556 3.91(3) ?
Si2 Cs1 . 7_655 3.92(3) ?
Al1 O3 . . 1.68(5) ?
Al1 O4 . 18_455 1.70(5) ?
Al1 Cs1 . . 4.00(3) ?
Al1 Cs1 . 2_565 4.05(3) ?
Al1 Cs1 . 3_556 3.83(3) ?
Al1 Cs1 . 4_566 4.28(3) ?
Al1 Cs1 . 24_555 4.22(3) ?
Al1 Cs2 . 4_566 4.32(3) ?
O4 Cs1 . 22_545 3.20(5) ?
Cs1 Cs1 . 2_565 0.56(2) ?
Cs1 Cs1 . 3_556 0.496(14) ?
Cs1 Cs1 . 4_566 0.32(4) ?
Cs1 Ow5 . 9_455 3.03(2) ?
Cs1 Ow5 . 11_466 3.12(2) ?
Cs2 Cs2 . 2_665 4.92(3) ?
Cs2 Cs2 . 3_656 4.92(3) ?
Cs2 Cs2 . 4_566 4.92(3) ?
Cs2 Ow3 . . 0.54(4) ?
Cs2 Ow3 . 7_665 0.54(4) ?
Cs2 Ow3 . 10_656 0.54(4) ?
Cs2 Ow5 . 3_656 3.12(3) ?
Cs2 Ow5 . 5_555 3.12(3) ?
Cs2 Ow5 . 12_665 3.12(3) ?
Ow2 Ow4 . 3_656 1.41(12) ?
Ow2 Ow4 . 7_665 1.41(12) ?
Ow2 Ow4 . 11_566 1.41(12) ?
Ow3 Ow3 . 7_665 0.70(9) ?
Ow3 Ow3 . 10_656 0.70(9) ?

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
Si2 P1 O1 . . 24_555 0 ?
Si2 P1 O3 . . . 0 ?
Si2 P1 Cs1 . . 6_556 0 ?
Si2 P1 Cs1 . . 7_655 0 ?
O1 P1 O3 24_555 . . 108.3(13) ?
O1 P1 Cs1 24_555 . 6_556 59.0(11) ?
O1 P1 Cs1 24_555 . 7_655 63.5(11) ?
O3 P1 Cs1 . . 6_556 148.5(16) ?
O3 P1 Cs1 . . 7_655 148.3(17) ?
Cs1 P1 Cs1 6_556 . 7_655 4.6(6) ?
P1 Si2 O1 . . 24_555 0 ?
P1 Si2 O2 . . . 0 ?
P1 Si2 O3 . . . 0 ?
P1 Si2 O4 . . 22_545 0 ?
P1 Si2 Cs1 . . 5_555 0 ?
P1 Si2 Cs1 . . 6_556 0 ?
P1 Si2 Cs1 . . 7_655 0 ?
O1 Si2 O2 24_555 . . 114.1(15) ?
O1 Si2 O3 24_555 . . 108.3(13) ?
O1 Si2 O4 24_555 . 22_545 107(2) ?
O1 Si2 Cs1 24_555 . 5_555 64.8(11) ?
O1 Si2 Cs1 24_555 . 6_556 59.0(11) ?
O1 Si2 Cs1 24_555 . 7_655 63.5(11) ?
O2 Si2 O3 . . . 110.7(19) ?
O2 Si2 O4 . . 22_545 108.6(16) ?
O2 Si2 Cs1 . . 5_555 93.4(11) ?
O2 Si2 Cs1 . . 6_556 100.6(11) ?
O2 Si2 Cs1 . . 7_655 100.1(11) ?
O3 Si2 O4 . . 22_545 108.4(17) ?
O3 Si2 Cs1 . . 5_555 155.2(17) ?
O3 Si2 Cs1 . . 6_556 148.5(16) ?
O3 Si2 Cs1 . . 7_655 148.3(17) ?
O4 Si2 Cs1 22_545 . 5_555 55.8(13) ?
O4 Si2 Cs1 22_545 . 6_556 56.5(15) ?
O4 Si2 Cs1 22_545 . 7_655 52.2(14) ?
Cs1 Si2 Cs1 5_555 . 6_556 7.9(4) ?
Cs1 Si2 Cs1 5_555 . 7_655 6.9(3) ?
Cs1 Si2 Cs1 6_556 . 7_655 4.6(6) ?
O3 Al1 O4 . . 18_455 99.7(17) ?
O3 Al1 Cs1 . . . 147.8(16) ?
O3 Al1 Cs1 . . 2_565 139.8(16) ?
O3 Al1 Cs1 . . 3_556 141.4(16) ?
O3 Al1 Cs1 . . 4_566 145.8(16) ?
O3 Al1 Cs1 . . 24_555 87.9(16) ?
O3 Al1 Cs2 . . 4_566 50.2(16) ?
O4 Al1 Cs1 18_455 . . 57.9(13) ?
O4 Al1 Cs1 18_455 . 2_565 52.8(14) ?
O4 Al1 Cs1 18_455 . 3_556 56.0(14) ?
O4 Al1 Cs1 18_455 . 4_566 57.0(13) ?
O4 Al1 Cs1 18_455 . 24_555 161.0(14) ?
O4 Al1 Cs2 18_455 . 4_566 57.7(7) ?
Cs1 Al1 Cs1 . . 2_565 8.0(3) ?
Cs1 Al1 Cs1 . . 3_556 6.8(3) ?
Cs1 Al1 Cs1 . . 4_566 2.0(3) ?
Cs1 Al1 Cs1 . . 24_555 121.0(6) ?
Cs1 Al1 Cs2 . . 4_566 98.0(5) ?
Cs1 Al1 Cs1 2_565 . 3_556 3.3(6) ?
Cs1 Al1 Cs1 2_565 . 4_566 6.1(3) ?
Cs1 Al1 Cs1 2_565 . 24_555 128.1(6) ?
Cs1 Al1 Cs2 2_565 . 4_566 90.0(5) ?
Cs1 Al1 Cs1 3_556 . 4_566 4.8(3) ?
Cs1 Al1 Cs1 3_556 . 24_555 125.2(6) ?
Cs1 Al1 Cs2 3_556 . 4_566 92.0(5) ?
Cs1 Al1 Cs1 4_566 . 24_555 122.5(6) ?
Cs1 Al1 Cs2 4_566 . 4_566 96.1(5) ?
Cs1 Al1 Cs2 24_555 . 4_566 136.0(6) ?
P1 O1 Si2 18_455 . 18_455 0 ?
P1 O3 Si2 . . . 0 ?
P1 O3 Al1 . . . 141(2) ?
Si2 O3 Al1 . . . 141(2) ?
Si2 O4 Al1 19_555 . 24_555 145(3) ?
Si2 O4 Cs1 19_555 . 22_545 104.5(18) ?
Al1 O4 Cs1 24_555 . 22_545 97.9(17) ?
P1 Cs1 P1 10_556 . 12_565 132.0(3) ?
P1 Cs1 Si2 10_556 . 9_555 148.2(9) ?
P1 Cs1 Si2 10_556 . 10_556 0 ?
P1 Cs1 Si2 10_556 . 12_565 132.0(3) ?
P1 Cs1 Al1 10_556 . . 102.4(8) ?
P1 Cs1 Al1 10_556 . 2_565 109.9(6) ?
P1 Cs1 Al1 10_556 . 3_556 47.9(5) ?
P1 Cs1 Al1 10_556 . 4_566 99.0(7) ?
P1 Cs1 Al1 10_556 . 18_455 127.0(6) ?
P1 Cs1 O4 10_556 . 19_555 23.3(8) ?
P1 Cs1 Cs1 10_556 . 2_565 119(4) ?
P1 Cs1 Cs1 10_556 . 3_556 101(5) ?
P1 Cs1 Cs1 10_556 . 4_566 86(7) ?
P1 Cs1 Ow5 10_556 . 9_455 62.4(7) ?
P1 Cs1 Ow5 10_556 . 11_466 71.6(7) ?
P1 Cs1 Si2 12_565 . 9_555 66.8(5) ?
P1 Cs1 Si2 12_565 . 10_556 132.0(3) ?
P1 Cs1 Si2 12_565 . 12_565 0 ?
P1 Cs1 Al1 12_565 . . 104.2(8) ?
P1 Cs1 Al1 12_565 . 2_565 46.5(5) ?
P1 Cs1 Al1 12_565 . 3_556 115.0(6) ?
P1 Cs1 Al1 12_565 . 4_566 97.7(7) ?
P1 Cs1 Al1 12_565 . 18_455 43.1(4) ?
P1 Cs1 O4 12_565 . 19_555 121.5(6) ?
P1 Cs1 Cs1 12_565 . 2_565 100(4) ?
P1 Cs1 Cs1 12_565 . 3_556 126(5) ?
P1 Cs1 Cs1 12_565 . 4_566 90(7) ?
P1 Cs1 Ow5 12_565 . 9_455 72.6(7) ?
P1 Cs1 Ow5 12_565 . 11_466 61.9(7) ?
Si2 Cs1 Si2 9_555 . 10_556 148.2(9) ?
Si2 Cs1 Si2 9_555 . 12_565 66.8(5) ?
Si2 Cs1 Al1 9_555 . . 46.1(5) ?
Si2 Cs1 Al1 9_555 . 2_565 100.9(7) ?
Si2 Cs1 Al1 9_555 . 3_556 103.3(8) ?
Si2 Cs1 Al1 9_555 . 4_566 103.3(5) ?
Si2 Cs1 Al1 9_555 . 18_455 43.9(4) ?
Si2 Cs1 O4 9_555 . 19_555 129.3(12) ?
Si2 Cs1 Cs1 9_555 . 2_565 73(4) ?
Si2 Cs1 Cs1 9_555 . 3_556 72(5) ?
Si2 Cs1 Cs1 9_555 . 4_566 123(6) ?
Si2 Cs1 Ow5 9_555 . 9_455 115.5(9) ?
Si2 Cs1 Ow5 9_555 . 11_466 126.7(9) ?
Si2 Cs1 Si2 10_556 . 12_565 132.0(3) ?
Si2 Cs1 Al1 10_556 . . 102.4(8) ?
Si2 Cs1 Al1 10_556 . 2_565 109.9(6) ?
Si2 Cs1 Al1 10_556 . 3_556 47.9(5) ?
Si2 Cs1 Al1 10_556 . 4_566 99.0(7) ?
Si2 Cs1 Al1 10_556 . 18_455 127.0(6) ?
Si2 Cs1 O4 10_556 . 19_555 23.3(8) ?
Si2 Cs1 Cs1 10_556 . 2_565 119(4) ?
Si2 Cs1 Cs1 10_556 . 3_556 101(5) ?
Si2 Cs1 Cs1 10_556 . 4_566 86(7) ?
Si2 Cs1 Ow5 10_556 . 9_455 62.4(7) ?
Si2 Cs1 Ow5 10_556 . 11_466 71.6(7) ?
Si2 Cs1 Al1 12_565 . . 104.2(8) ?
Si2 Cs1 Al1 12_565 . 2_565 46.5(5) ?
Si2 Cs1 Al1 12_565 . 3_556 115.0(6) ?
Si2 Cs1 Al1 12_565 . 4_566 97.7(7) ?
Si2 Cs1 Al1 12_565 . 18_455 43.1(4) ?
Si2 Cs1 O4 12_565 . 19_555 121.5(6) ?
Si2 Cs1 Cs1 12_565 . 2_565 100(4) ?
Si2 Cs1 Cs1 12_565 . 3_556 126(5) ?
Si2 Cs1 Cs1 12_565 . 4_566 90(7) ?
Si2 Cs1 Ow5 12_565 . 9_455 72.6(7) ?
Si2 Cs1 Ow5 12_565 . 11_466 61.9(7) ?
Al1 Cs1 Al1 . . 2_565 146.5(9) ?
Al1 Cs1 Al1 . . 3_556 63.3(6) ?
Al1 Cs1 Al1 . . 4_566 124.7(3) ?
Al1 Cs1 Al1 . . 18_455 63.3(6) ?
Al1 Cs1 O4 . . 19_555 87.2(10) ?
Al1 Cs1 Cs1 . . 2_565 91(4) ?
Al1 Cs1 Cs1 . . 3_556 66(5) ?
Al1 Cs1 Cs1 . . 4_566 151(2) ?
Al1 Cs1 Ow5 . . 9_455 104.6(9) ?
Al1 Cs1 Ow5 . . 11_466 138.2(9) ?
Al1 Cs1 Al1 2_565 . 3_556 137.1(3) ?
Al1 Cs1 Al1 2_565 . 4_566 59.0(5) ?
Al1 Cs1 Al1 2_565 . 18_455 89.6(6) ?
Al1 Cs1 O4 2_565 . 19_555 120.2(8) ?
Al1 Cs1 Cs1 2_565 . 2_565 81(4) ?
Al1 Cs1 Cs1 2_565 . 3_556 114(5) ?
Al1 Cs1 Cs1 2_565 . 4_566 43(6) ?
Al1 Cs1 Ow5 2_565 . 9_455 83.5(6) ?
Al1 Cs1 Ow5 2_565 . 11_466 51.0(6) ?
Al1 Cs1 Al1 3_556 . 4_566 143.9(9) ?
Al1 Cs1 Al1 3_556 . 18_455 84.0(6) ?
Al1 Cs1 O4 3_556 . 19_555 26.0(8) ?
Al1 Cs1 Cs1 3_556 . 2_565 141(4) ?
Al1 Cs1 Cs1 3_556 . 3_556 107(5) ?
Al1 Cs1 Cs1 3_556 . 4_566 133(7) ?
Al1 Cs1 Ow5 3_556 . 9_455 54.1(6) ?
Al1 Cs1 Ow5 3_556 . 11_466 86.3(6) ?
Al1 Cs1 Al1 4_566 . 18_455 132.0(8) ?
Al1 Cs1 O4 4_566 . 19_555 122.3(11) ?
Al1 Cs1 Cs1 4_566 . 2_565 35(4) ?
Al1 Cs1 Cs1 4_566 . 3_556 60(5) ?
Al1 Cs1 Cs1 4_566 . 4_566 27(2) ?
Al1 Cs1 Ow5 4_566 . 9_455 130.5(9) ?
Al1 Cs1 Ow5 4_566 . 11_466 96.9(8) ?
Al1 Cs1 O4 18_455 . 19_555 104.3(10) ?
Al1 Cs1 Cs1 18_455 . 2_565 112(4) ?
Al1 Cs1 Cs1 18_455 . 3_556 116(5) ?
Al1 Cs1 Cs1 18_455 . 4_566 132(7) ?
Al1 Cs1 Ow5 18_455 . 9_455 72.2(8) ?
Al1 Cs1 Ow5 18_455 . 11_466 86.9(7) ?
O4 Cs1 Cs1 19_555 . 2_565 138(4) ?
O4 Cs1 Cs1 19_555 . 3_556 111(5) ?
O4 Cs1 Cs1 19_555 . 4_566 107(7) ?
O4 Cs1 Ow5 19_555 . 9_455 49.2(7) ?
O4 Cs1 Ow5 19_555 . 11_466 71.7(7) ?
Cs1 Cs1 Cs1 2_565 . 3_556 34(4) ?
Cs1 Cs1 Cs1 2_565 . 4_566 61(4) ?
Cs1 Cs1 Ow5 2_565 . 9_455 163(4) ?
Cs1 Cs1 Ow5 2_565 . 11_466 129(4) ?
Cs1 Cs1 Cs1 3_556 . 4_566 85(5) ?
Cs1 Cs1 Ow5 3_556 . 9_455 160(5) ?
Cs1 Cs1 Ow5 3_556 . 11_466 155(5) ?
Cs1 Cs1 Ow5 4_566 . 9_455 104(2) ?
Cs1 Cs1 Ow5 4_566 . 11_466 71(2) ?
Ow5 Cs1 Ow5 9_455 . 11_466 35.0(6) ?
Al1 Cs2 Al1 4_566 . 6_566 78.8(5) ?
Al1 Cs2 Al1 4_566 . 11_566 78.8(5) ?
Al1 Cs2 Cs2 4_566 . 2_665 157.6(7) ?
Al1 Cs2 Cs2 4_566 . 3_656 123.4(6) ?
Al1 Cs2 Cs2 4_566 . 4_566 101.0(6) ?
Al1 Cs2 Ow3 4_566 . . 9(9) ?
Al1 Cs2 Ow3 4_566 . 7_665 73(8) ?
Al1 Cs2 Ow3 4_566 . 10_656 85(9) ?
Al1 Cs2 Ow5 4_566 . 3_656 100.1(8) ?
Al1 Cs2 Ow5 4_566 . 5_555 124.4(8) ?
Al1 Cs2 Ow5 4_566 . 12_665 47.5(6) ?
Al1 Cs2 Al1 6_566 . 11_566 78.8(5) ?
Al1 Cs2 Cs2 6_566 . 2_665 123.4(6) ?
Al1 Cs2 Cs2 6_566 . 3_656 101.0(6) ?
Al1 Cs2 Cs2 6_566 . 4_566 157.6(7) ?
Al1 Cs2 Ow3 6_566 . . 85(9) ?
Al1 Cs2 Ow3 6_566 . 7_665 9(9) ?
Al1 Cs2 Ow3 6_566 . 10_656 73(8) ?
Al1 Cs2 Ow5 6_566 . 3_656 47.5(6) ?
Al1 Cs2 Ow5 6_566 . 5_555 100.1(8) ?
Al1 Cs2 Ow5 6_566 . 12_665 124.4(8) ?
Al1 Cs2 Cs2 11_566 . 2_665 101.0(6) ?
Al1 Cs2 Cs2 11_566 . 3_656 157.6(7) ?
Al1 Cs2 Cs2 11_566 . 4_566 123.4(6) ?
Al1 Cs2 Ow3 11_566 . . 73(8) ?
Al1 Cs2 Ow3 11_566 . 7_665 85(9) ?
Al1 Cs2 Ow3 11_566 . 10_656 9(9) ?
Al1 Cs2 Ow5 11_566 . 3_656 124.4(8) ?
Al1 Cs2 Ow5 11_566 . 5_555 47.5(6) ?
Al1 Cs2 Ow5 11_566 . 12_665 100.1(8) ?
Cs2 Cs2 Cs2 2_665 . 3_656 60.0(5) ?
Cs2 Cs2 Cs2 2_665 . 4_566 60.0(5) ?
Cs2 Cs2 Ow3 2_665 . . 150(9) ?
Cs2 Cs2 Ow3 2_665 . 7_665 129(8) ?
Cs2 Cs2 Ow3 2_665 . 10_656 98(9) ?
Cs2 Cs2 Ow5 2_665 . 3_656 98.4(8) ?
Cs2 Cs2 Ow5 2_665 . 5_555 53.9(6) ?
Cs2 Cs2 Ow5 2_665 . 12_665 111.4(8) ?
Cs2 Cs2 Cs2 3_656 . 4_566 60.0(5) ?
Cs2 Cs2 Ow3 3_656 . . 129(8) ?
Cs2 Cs2 Ow3 3_656 . 7_665 98(9) ?
Cs2 Cs2 Ow3 3_656 . 10_656 150(9) ?
Cs2 Cs2 Ow5 3_656 . 3_656 53.9(6) ?
Cs2 Cs2 Ow5 3_656 . 5_555 111.4(8) ?
Cs2 Cs2 Ow5 3_656 . 12_665 98.4(8) ?
Cs2 Cs2 Ow3 4_566 . . 98(9) ?
Cs2 Cs2 Ow3 4_566 . 7_665 150(9) ?
Cs2 Cs2 Ow3 4_566 . 10_656 129(8) ?
Cs2 Cs2 Ow5 4_566 . 3_656 111.4(8) ?
Cs2 Cs2 Ow5 4_566 . 5_555 98.4(8) ?
Cs2 Cs2 Ow5 4_566 . 12_665 53.9(6) ?
Ow3 Cs2 Ow3 . . 7_665 80(12) ?
Ow3 Cs2 Ow3 . . 10_656 80(12) ?
Ow3 Cs2 Ow5 . . 3_656 109(9) ?
Ow3 Cs2 Ow5 . . 5_555 117(9) ?
Ow3 Cs2 Ow5 . . 12_665 44(9) ?
Ow3 Cs2 Ow3 7_665 . 10_656 80(12) ?
Ow3 Cs2 Ow5 7_665 . 3_656 44(9) ?
Ow3 Cs2 Ow5 7_665 . 5_555 109(9) ?
Ow3 Cs2 Ow5 7_665 . 12_665 117(9) ?
Ow3 Cs2 Ow5 10_656 . 3_656 117(9) ?
Ow3 Cs2 Ow5 10_656 . 5_555 44(9) ?
Ow3 Cs2 Ow5 10_656 . 12_665 109(9) ?
Ow5 Cs2 Ow5 3_656 . 5_555 119.9(10) ?
Ow5 Cs2 Ow5 3_656 . 12_665 119.9(10) ?
Ow5 Cs2 Ow5 5_555 . 12_665 119.9(10) ?
Ow4 Ow2 Ow4 3_656 . 7_665 118(8) ?
Ow4 Ow2 Ow4 3_656 . 11_566 118(8) ?
Ow4 Ow2 Ow4 7_665 . 11_566 118(8) ?
Cs2 Ow3 Ow3 . . 7_665 50(6) ?
Cs2 Ow3 Ow3 . . 10_656 50(8) ?
Ow3 Ow3 Ow3 7_665 . 10_656 60(10) ?
Cs1 Ow5 Cs1 5_565 . 8_666 5.6(7) ?
Cs1 Ow5 Cs2 5_565 . 3_656 145.2(12) ?
Cs1 Ow5 Cs2 8_666 . 3_656 143.1(12) ?

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

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?
