# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 2163931'
loop_
_audit_author_name
_audit_author_address
'Nana Yan'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-10-02 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '	Al96 Na88 O384 Si96'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            '	Al96 Na88 O384 Si96'
_chemical_formula_weight         13453.3535
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 c'
_symmetry_space_group_name_Hall  '-F 4n;2;3'
_symmetry_Int_Tables_number      226

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 y+1/2,x+1/2,-z+1/2
14 -y+1/2,-x+1/2,-z+1/2
15 y+1/2,-x+1/2,z+1/2
16 -y+1/2,x+1/2,z+1/2
17 x+1/2,z+1/2,-y+1/2
18 -x+1/2,z+1/2,y+1/2
19 -x+1/2,-z+1/2,-y+1/2
20 x+1/2,-z+1/2,y+1/2
21 z+1/2,y+1/2,-x+1/2
22 z+1/2,-y+1/2,x+1/2
23 -z+1/2,y+1/2,x+1/2
24 -z+1/2,-y+1/2,-x+1/2
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y+1/2,x,-z
62 -y+1/2,-x,-z
63 y+1/2,-x,z
64 -y+1/2,x,z
65 x+1/2,z,-y
66 -x+1/2,z,y
67 -x+1/2,-z,-y
68 x+1/2,-z,y
69 z+1/2,y,-x
70 z+1/2,-y,x
71 -z+1/2,y,x
72 -z+1/2,-y,-x
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y+1/2,-x,z
86 y+1/2,x,z
87 -y+1/2,x,-z
88 y+1/2,-x,-z
89 -x+1/2,-z,y
90 x+1/2,-z,-y
91 x+1/2,z,y
92 -x+1/2,z,-y
93 -z+1/2,-y,x
94 -z+1/2,y,-x
95 z+1/2,-y,-x
96 z+1/2,y,x
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y,x+1/2,-z
110 -y,-x+1/2,-z
111 y,-x+1/2,z
112 -y,x+1/2,z
113 x,z+1/2,-y
114 -x,z+1/2,y
115 -x,-z+1/2,-y
116 x,-z+1/2,y
117 z,y+1/2,-x
118 z,-y+1/2,x
119 -z,y+1/2,x
120 -z,-y+1/2,-x
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y,-x+1/2,z
134 y,x+1/2,z
135 -y,x+1/2,-z
136 y,-x+1/2,-z
137 -x,-z+1/2,y
138 x,-z+1/2,-y
139 x,z+1/2,y
140 -x,z+1/2,-y
141 -z,-y+1/2,x
142 -z,y+1/2,-x
143 z,-y+1/2,-x
144 z,y+1/2,x
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y,x,-z+1/2
158 -y,-x,-z+1/2
159 y,-x,z+1/2
160 -y,x,z+1/2
161 x,z,-y+1/2
162 -x,z,y+1/2
163 -x,-z,-y+1/2
164 x,-z,y+1/2
165 z,y,-x+1/2
166 z,-y,x+1/2
167 -z,y,x+1/2
168 -z,-y,-x+1/2
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y,-x,z+1/2
182 y,x,z+1/2
183 -y,x,-z+1/2
184 y,-x,-z+1/2
185 -x,-z,y+1/2
186 x,-z,-y+1/2
187 x,z,y+1/2
188 -x,z,-y+1/2
189 -z,-y,x+1/2
190 -z,y,-x+1/2
191 z,-y,-x+1/2
192 z,y,x+1/2

_cell_length_a                   24.5970(4)
_cell_length_b                   24.5970(4)
_cell_length_c                   24.5970(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14881.5(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    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    4.807
_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        0.02863
_pd_proc_ls_prof_wR_factor       0.04300
_pd_proc_ls_prof_wR_expected     0.01743
_refine_ls_goodness_of_fit_all   2.47
_refine_ls_R_I_factor            0.03150


_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     49
_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_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'
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
Si1 Si 0 0.0940(2) 0.1844(3) Uiso 0.0067(4) 96 1 d . . .
Al1 Al 0 0.1876(3) 0.0903(3) Uiso 0.0067(4) 96 1 d . . .
O1 O 0 0.11664(19) 0.2468(6) Uiso 0.0134(9) 96 1 d . . .
O2 O 0 0.1471(4) 0.1471(5) Uiso 0.0134(9) 96 1 d . . .
O3 O 0.0552(3) 0.0601(3) 0.17143(13) Uiso 0.0134(9) 192 1 d . . .
Na1 Na 0.10038(8) 0.10038(8) 0.10038(8) Uiso 0.0166(13) 64 1 d . . .
Na2 Na 0 0.2209(16) 0.2244(17) Uiso 0.033(2) 96 0.25 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
Si1 O1 . . 1.633(16) ?
Si1 O2 . . 1.596(12) ?
Si1 O3 . . 1.625(8) ?
Si1 O3 . 28_555 1.625(8) ?
Si1 Na1 . . 3.224(5) ?
Si1 Na1 . 28_555 3.224(5) ?
Al1 Na1 . . 3.280(5) ?
Al1 Na1 . 28_555 3.280(5) ?
Al1 Na2 . . 3.40(4) ?
O3 Na1 . . 2.296(6) ?
Na2 Na2 . 52_555 1.91(6) ?
Na2 Na2 . 161_555 1.35(6) ?
Na2 Na2 . 116_555 1.35(6) ?

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 Si1 O2 . . . 105.1(6) ?
O1 Si1 O3 . . . 111.1(3) ?
O1 Si1 O3 . . 28_555 111.1(3) ?
O1 Si1 Na1 . . . 125.88(14) ?
O1 Si1 Na1 . . 28_555 125.88(14) ?
O2 Si1 O3 . . . 107.9(4) ?
O2 Si1 O3 . . 28_555 107.9(4) ?
O2 Si1 Na1 . . . 65.9(3) ?
O2 Si1 Na1 . . 28_555 65.9(3) ?
O3 Si1 O3 . . 28_555 113.3(5) ?
O3 Si1 Na1 . . . 42.2(2) ?
O3 Si1 Na1 . . 28_555 122.6(4) ?
O3 Si1 Na1 28_555 . . 122.6(4) ?
O3 Si1 Na1 28_555 . 28_555 42.2(2) ?
Na1 Si1 Na1 . . 28_555 100.0(2) ?
Na1 Al1 Na1 . . 28_555 97.6(2) ?
Na1 Al1 Na2 . . . 94.8(5) ?
Na1 Al1 Na2 28_555 . . 94.8(5) ?
Si1 O3 Na1 . . . 109.4(4) ?
Si1 Na1 Si1 . . 5_555 119.01(14) ?
Si1 Na1 Si1 . . 9_555 119.01(14) ?
Si1 Na1 Al1 . . . 60.25(15) ?
Si1 Na1 Al1 . . 5_555 59.08(15) ?
Si1 Na1 Al1 . . 9_555 168.46(16) ?
Si1 Na1 O3 . . . 28.4(2) ?
Si1 Na1 O3 . . 5_555 146.7(2) ?
Si1 Na1 O3 . . 9_555 91.0(2) ?
Si1 Na1 Si1 5_555 . 9_555 119.01(14) ?
Si1 Na1 Al1 5_555 . . 168.46(16) ?
Si1 Na1 Al1 5_555 . 5_555 60.25(15) ?
Si1 Na1 Al1 5_555 . 9_555 59.08(15) ?
Si1 Na1 O3 5_555 . . 91.0(2) ?
Si1 Na1 O3 5_555 . 5_555 28.4(2) ?
Si1 Na1 O3 5_555 . 9_555 146.7(2) ?
Si1 Na1 Al1 9_555 . . 59.08(15) ?
Si1 Na1 Al1 9_555 . 5_555 168.46(16) ?
Si1 Na1 Al1 9_555 . 9_555 60.25(15) ?
Si1 Na1 O3 9_555 . . 146.7(2) ?
Si1 Na1 O3 9_555 . 5_555 91.0(2) ?
Si1 Na1 O3 9_555 . 9_555 28.4(2) ?
Al1 Na1 Al1 . . 5_555 119.00(18) ?
Al1 Na1 Al1 . . 9_555 119.00(18) ?
Al1 Na1 O3 . . . 88.6(2) ?
Al1 Na1 O3 . . 5_555 149.0(2) ?
Al1 Na1 O3 . . 9_555 30.8(2) ?
Al1 Na1 Al1 5_555 . 9_555 119.00(18) ?
Al1 Na1 O3 5_555 . . 30.8(2) ?
Al1 Na1 O3 5_555 . 5_555 88.6(2) ?
Al1 Na1 O3 5_555 . 9_555 149.0(2) ?
Al1 Na1 O3 9_555 . . 149.0(2) ?
Al1 Na1 O3 9_555 . 5_555 30.8(2) ?
Al1 Na1 O3 9_555 . 9_555 88.6(2) ?
O3 Na1 O3 . . 5_555 119.2(3) ?
O3 Na1 O3 . . 9_555 119.2(3) ?
O3 Na1 O3 5_555 . 9_555 119.2(3) ?
Al1 Na2 Na2 . . 52_555 145(2) ?
Al1 Na2 Na2 . . 161_555 170(3) ?
Al1 Na2 Na2 . . 116_555 100(3) ?
Na2 Na2 Na2 52_555 . 161_555 45(2) ?
Na2 Na2 Na2 52_555 . 116_555 45(2) ?
Na2 Na2 Na2 161_555 . 116_555 90(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
? ? ? ? ? ? ? ? ? ? ?

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: Structure Contains Solvent Accessible VOIDS of .       433 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 dehydrated to remove H2O within cavities.
Furthermore, it has been dehydrated and sealed at 300 degree 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2163932'
loop_
_audit_author_name
_audit_author_address
'Nana Yan'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-10-02 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            'Al96 Ca6.76 Na31.5 O421.376 Si96 Sr24'
_chemical_formula_weight         15125.2520
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 c'
_symmetry_space_group_name_Hall  '-F 4n;2;3'
_symmetry_Int_Tables_number      226

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 y+1/2,x+1/2,-z+1/2
14 -y+1/2,-x+1/2,-z+1/2
15 y+1/2,-x+1/2,z+1/2
16 -y+1/2,x+1/2,z+1/2
17 x+1/2,z+1/2,-y+1/2
18 -x+1/2,z+1/2,y+1/2
19 -x+1/2,-z+1/2,-y+1/2
20 x+1/2,-z+1/2,y+1/2
21 z+1/2,y+1/2,-x+1/2
22 z+1/2,-y+1/2,x+1/2
23 -z+1/2,y+1/2,x+1/2
24 -z+1/2,-y+1/2,-x+1/2
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y+1/2,x,-z
62 -y+1/2,-x,-z
63 y+1/2,-x,z
64 -y+1/2,x,z
65 x+1/2,z,-y
66 -x+1/2,z,y
67 -x+1/2,-z,-y
68 x+1/2,-z,y
69 z+1/2,y,-x
70 z+1/2,-y,x
71 -z+1/2,y,x
72 -z+1/2,-y,-x
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y+1/2,-x,z
86 y+1/2,x,z
87 -y+1/2,x,-z
88 y+1/2,-x,-z
89 -x+1/2,-z,y
90 x+1/2,-z,-y
91 x+1/2,z,y
92 -x+1/2,z,-y
93 -z+1/2,-y,x
94 -z+1/2,y,-x
95 z+1/2,-y,-x
96 z+1/2,y,x
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y,x+1/2,-z
110 -y,-x+1/2,-z
111 y,-x+1/2,z
112 -y,x+1/2,z
113 x,z+1/2,-y
114 -x,z+1/2,y
115 -x,-z+1/2,-y
116 x,-z+1/2,y
117 z,y+1/2,-x
118 z,-y+1/2,x
119 -z,y+1/2,x
120 -z,-y+1/2,-x
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y,-x+1/2,z
134 y,x+1/2,z
135 -y,x+1/2,-z
136 y,-x+1/2,-z
137 -x,-z+1/2,y
138 x,-z+1/2,-y
139 x,z+1/2,y
140 -x,z+1/2,-y
141 -z,-y+1/2,x
142 -z,y+1/2,-x
143 z,-y+1/2,-x
144 z,y+1/2,x
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y,x,-z+1/2
158 -y,-x,-z+1/2
159 y,-x,z+1/2
160 -y,x,z+1/2
161 x,z,-y+1/2
162 -x,z,y+1/2
163 -x,-z,-y+1/2
164 x,-z,y+1/2
165 z,y,-x+1/2
166 z,-y,x+1/2
167 -z,y,x+1/2
168 -z,-y,-x+1/2
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y,-x,z+1/2
182 y,x,z+1/2
183 -y,x,-z+1/2
184 y,-x,-z+1/2
185 -x,-z,y+1/2
186 x,-z,-y+1/2
187 x,z,y+1/2
188 -x,z,-y+1/2
189 -z,-y,x+1/2
190 -z,y,-x+1/2
191 z,-y,-x+1/2
192 z,y,x+1/2

_cell_length_a                   24.6803(3)
_cell_length_b                   24.6803(3)
_cell_length_c                   24.6803(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15033.2(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    ?
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    25
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    7.546
_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        0.03982
_pd_proc_ls_prof_wR_factor       0.05851
_pd_proc_ls_prof_wR_expected     0.01321
_refine_ls_goodness_of_fit_all   4.43
_refine_ls_R_I_factor            0.03307




_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     52
_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_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'
Ca 0.2262 0.3064 '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'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sr -1.5307 3.2498 '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
Si1 Si 0 0.0924(4) 0.1851(4) Uiso 0.0049(6) 96 1 d . . .
Al1 Al 0 0.1880(4) 0.0902(5) Uiso 0.0049(6) 96 1 d . . .
O1 O 0 0.1153(3) 0.2461(8) Uiso 0.0099(14) 96 1 d . . .
O2 O 0 0.1417(7) 0.1428(7) Uiso 0.0099(14) 96 1 d . . .
O3 O 0.0541(4) 0.0585(4) 0.17161(16) Uiso 0.0099(14) 192 1 d . . .
Na1 Na 0.3943(6) 0.3943(6) 0.3943(6) Uiso 0.016(2) 64 0.4923 d . . .
Sr1 Sr 0.41406(9) 0.41406(9) 0.41406(9) Uiso 0.0106(14) 64 0.3748 d . . .
Ca1 Ca 0.3976(15) 0.3976(15) 0.3976(15) Uiso 0 64 0.1056 d . . .
Ow1 O 0.4753(7) 0.4753(7) 0.4753(7) Uiso 0.25(4) 64 0.584(4) 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
Si1 O1 . . 1.61(2) ?
Si1 O2 . . 1.60(2) ?
Si1 O3 . . 1.610(11) ?
Si1 O3 . 28_555 1.610(11) ?
Si1 Sr1 . 14_555 3.242(8) ?
Si1 Sr1 . 40_455 3.242(8) ?
Si1 Ca1 . 14_555 3.26(4) ?
Si1 Ca1 . 40_455 3.26(4) ?
Al1 Na1 . 14_555 3.328(16) ?
Al1 Na1 . 40_455 3.328(16) ?
Al1 Sr1 . 14_555 3.295(8) ?
Al1 Sr1 . 40_455 3.295(8) ?
Al1 Ca1 . 14_555 3.31(4) ?
Al1 Ca1 . 40_455 3.31(4) ?
O3 Na1 . 14_555 2.372(17) ?
O3 Sr1 . 14_555 2.355(6) ?
O3 Ca1 . 14_555 2.35(4) ?
Na1 Sr1 . . 0.845(15) ?
Na1 Ca1 . . 0.14(4) ?
Sr1 Sr1 . 26_556 4.242(3) ?
Sr1 Sr1 . 27_565 4.242(3) ?
Sr1 Sr1 . 28_655 4.242(3) ?
Sr1 Ca1 . . 0.70(4) ?
Ow1 Ow1 . 26_556 1.22(2) ?
Ow1 Ow1 . 27_565 1.22(2) ?
Ow1 Ow1 . 28_655 1.22(2) ?

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 Si1 O2 . . . 110.1(9) ?
O1 Si1 O3 . . . 112.1(5) ?
O1 Si1 O3 . . 28_555 112.1(5) ?
O1 Si1 Sr1 . . 14_555 136.4(2) ?
O1 Si1 Sr1 . . 40_455 136.4(2) ?
O1 Si1 Ca1 . . 14_555 124.0(7) ?
O1 Si1 Ca1 . . 40_455 124.0(7) ?
O2 Si1 O3 . . . 105.0(6) ?
O2 Si1 O3 . . 28_555 105.0(6) ?
O2 Si1 Sr1 . . 14_555 63.0(5) ?
O2 Si1 Sr1 . . 40_455 63.0(5) ?
O2 Si1 Ca1 . . 14_555 62.3(7) ?
O2 Si1 Ca1 . . 40_455 62.3(7) ?
O3 Si1 O3 . . 28_555 112.0(8) ?
O3 Si1 Sr1 . . 14_555 43.6(3) ?
O3 Si1 Sr1 . . 40_455 111.1(5) ?
O3 Si1 Ca1 . . 14_555 42.8(7) ?
O3 Si1 Ca1 . . 40_455 123.6(8) ?
O3 Si1 Sr1 28_555 . 14_555 111.1(5) ?
O3 Si1 Sr1 28_555 . 40_455 43.6(3) ?
O3 Si1 Ca1 28_555 . 14_555 123.6(8) ?
O3 Si1 Ca1 28_555 . 40_455 42.8(7) ?
Sr1 Si1 Sr1 14_555 . 40_455 81.7(2) ?
Sr1 Si1 Ca1 14_555 . 14_555 12.4(7) ?
Sr1 Si1 Ca1 14_555 . 40_455 92.2(7) ?
Sr1 Si1 Ca1 40_455 . 14_555 92.2(7) ?
Sr1 Si1 Ca1 40_455 . 40_455 12.4(7) ?
Ca1 Si1 Ca1 14_555 . 40_455 101.7(10) ?
Na1 Al1 Na1 14_555 . 40_455 103.2(4) ?
Na1 Al1 Sr1 14_555 . 14_555 14.6(3) ?
Na1 Al1 Sr1 14_555 . 40_455 92.4(4) ?
Na1 Al1 Ca1 14_555 . 14_555 2.4(7) ?
Na1 Al1 Ca1 14_555 . 40_455 101.5(7) ?
Na1 Al1 Sr1 40_455 . 14_555 92.4(4) ?
Na1 Al1 Sr1 40_455 . 40_455 14.6(3) ?
Na1 Al1 Ca1 40_455 . 14_555 101.5(7) ?
Na1 Al1 Ca1 40_455 . 40_455 2.4(7) ?
Sr1 Al1 Sr1 14_555 . 40_455 80.1(2) ?
Sr1 Al1 Ca1 14_555 . 14_555 12.2(6) ?
Sr1 Al1 Ca1 14_555 . 40_455 90.4(7) ?
Sr1 Al1 Ca1 40_455 . 14_555 90.4(7) ?
Sr1 Al1 Ca1 40_455 . 40_455 12.2(6) ?
Ca1 Al1 Ca1 14_555 . 40_455 99.6(9) ?
Si1 O3 Na1 . . 14_555 109.4(7) ?
Si1 O3 Sr1 . . 14_555 108.2(5) ?
Si1 O3 Ca1 . . 14_555 109.4(11) ?
Na1 O3 Sr1 14_555 . 14_555 20.6(4) ?
Na1 O3 Ca1 14_555 . 14_555 3.4(10) ?
Sr1 O3 Ca1 14_555 . 14_555 17.2(9) ?
Al1 Na1 Al1 14_555 . 19_555 117.3(5) ?
Al1 Na1 Al1 14_555 . 24_555 117.3(5) ?
Al1 Na1 O3 14_555 . 14_555 87.6(5) ?
Al1 Na1 O3 14_555 . 19_555 144.0(7) ?
Al1 Na1 O3 14_555 . 24_555 30.1(4) ?
Al1 Na1 Sr1 14_555 . . 80.4(10) ?
Al1 Na1 Ca1 14_555 . . 80(16) ?
Al1 Na1 Al1 19_555 . 24_555 117.3(5) ?
Al1 Na1 O3 19_555 . 14_555 30.1(4) ?
Al1 Na1 O3 19_555 . 19_555 87.6(5) ?
Al1 Na1 O3 19_555 . 24_555 144.0(7) ?
Al1 Na1 Sr1 19_555 . . 80.4(10) ?
Al1 Na1 Ca1 19_555 . . 80(16) ?
Al1 Na1 O3 24_555 . 14_555 144.0(7) ?
Al1 Na1 O3 24_555 . 19_555 30.1(4) ?
Al1 Na1 O3 24_555 . 24_555 87.6(5) ?
Al1 Na1 Sr1 24_555 . . 80.4(10) ?
Al1 Na1 Ca1 24_555 . . 80(16) ?
O3 Na1 O3 14_555 . 19_555 116.2(7) ?
O3 Na1 O3 14_555 . 24_555 116.2(7) ?
O3 Na1 Sr1 14_555 . . 78.6(10) ?
O3 Na1 Ca1 14_555 . . 79(16) ?
O3 Na1 O3 19_555 . 24_555 116.2(7) ?
O3 Na1 Sr1 19_555 . . 78.6(10) ?
O3 Na1 Ca1 19_555 . . 79(16) ?
O3 Na1 Sr1 24_555 . . 78.6(10) ?
O3 Na1 Ca1 24_555 . . 79(16) ?
Sr1 Na1 Ca1 . . . 0.0(5) ?
Si1 Sr1 Si1 14_555 . 19_555 119.3(2) ?
Si1 Sr1 Si1 14_555 . 24_555 119.3(2) ?
Si1 Sr1 Al1 14_555 . 14_555 61.1(3) ?
Si1 Sr1 Al1 14_555 . 19_555 58.4(2) ?
Si1 Sr1 Al1 14_555 . 24_555 169.9(2) ?
Si1 Sr1 O3 14_555 . 14_555 28.1(3) ?
Si1 Sr1 O3 14_555 . 19_555 145.2(3) ?
Si1 Sr1 O3 14_555 . 24_555 91.1(3) ?
Si1 Sr1 Na1 14_555 . . 85.0(10) ?
Si1 Sr1 Sr1 14_555 . 26_556 139.01(14) ?
Si1 Sr1 Sr1 14_555 . 27_565 49.15(12) ?
Si1 Sr1 Sr1 14_555 . 28_655 92.82(18) ?
Si1 Sr1 Ca1 14_555 . . 85(3) ?
Si1 Sr1 Si1 19_555 . 24_555 119.3(2) ?
Si1 Sr1 Al1 19_555 . 14_555 169.9(2) ?
Si1 Sr1 Al1 19_555 . 19_555 61.1(3) ?
Si1 Sr1 Al1 19_555 . 24_555 58.4(2) ?
Si1 Sr1 O3 19_555 . 14_555 91.1(3) ?
Si1 Sr1 O3 19_555 . 19_555 28.1(3) ?
Si1 Sr1 O3 19_555 . 24_555 145.2(3) ?
Si1 Sr1 Na1 19_555 . . 85.0(10) ?
Si1 Sr1 Sr1 19_555 . 26_556 92.82(18) ?
Si1 Sr1 Sr1 19_555 . 27_565 139.01(14) ?
Si1 Sr1 Sr1 19_555 . 28_655 49.15(12) ?
Si1 Sr1 Ca1 19_555 . . 85(3) ?
Si1 Sr1 Al1 24_555 . 14_555 58.4(2) ?
Si1 Sr1 Al1 24_555 . 19_555 169.9(2) ?
Si1 Sr1 Al1 24_555 . 24_555 61.1(3) ?
Si1 Sr1 O3 24_555 . 14_555 145.2(3) ?
Si1 Sr1 O3 24_555 . 19_555 91.1(3) ?
Si1 Sr1 O3 24_555 . 24_555 28.1(3) ?
Si1 Sr1 Na1 24_555 . . 85.0(10) ?
Si1 Sr1 Sr1 24_555 . 26_556 49.15(12) ?
Si1 Sr1 Sr1 24_555 . 27_565 92.82(18) ?
Si1 Sr1 Sr1 24_555 . 28_655 139.01(14) ?
Si1 Sr1 Ca1 24_555 . . 85(3) ?
Al1 Sr1 Al1 14_555 . 19_555 119.2(3) ?
Al1 Sr1 Al1 14_555 . 24_555 119.2(3) ?
Al1 Sr1 O3 14_555 . 14_555 88.6(3) ?
Al1 Sr1 O3 14_555 . 19_555 147.4(3) ?
Al1 Sr1 O3 14_555 . 24_555 30.6(3) ?
Al1 Sr1 Na1 14_555 . . 84.9(10) ?
Al1 Sr1 Sr1 14_555 . 26_556 91.8(2) ?
Al1 Sr1 Sr1 14_555 . 27_565 49.93(12) ?
Al1 Sr1 Sr1 14_555 . 28_655 139.87(13) ?
Al1 Sr1 Ca1 14_555 . . 85(3) ?
Al1 Sr1 Al1 19_555 . 24_555 119.2(3) ?
Al1 Sr1 O3 19_555 . 14_555 30.6(3) ?
Al1 Sr1 O3 19_555 . 19_555 88.6(3) ?
Al1 Sr1 O3 19_555 . 24_555 147.4(3) ?
Al1 Sr1 Na1 19_555 . . 84.9(10) ?
Al1 Sr1 Sr1 19_555 . 26_556 139.87(13) ?
Al1 Sr1 Sr1 19_555 . 27_565 91.8(2) ?
Al1 Sr1 Sr1 19_555 . 28_655 49.93(12) ?
Al1 Sr1 Ca1 19_555 . . 85(3) ?
Al1 Sr1 O3 24_555 . 14_555 147.4(3) ?
Al1 Sr1 O3 24_555 . 19_555 30.6(3) ?
Al1 Sr1 O3 24_555 . 24_555 88.6(3) ?
Al1 Sr1 Na1 24_555 . . 84.9(10) ?
Al1 Sr1 Sr1 24_555 . 26_556 49.93(12) ?
Al1 Sr1 Sr1 24_555 . 27_565 139.87(13) ?
Al1 Sr1 Sr1 24_555 . 28_655 91.8(2) ?
Al1 Sr1 Ca1 24_555 . . 85(3) ?
O3 Sr1 O3 14_555 . 19_555 117.5(4) ?
O3 Sr1 O3 14_555 . 24_555 117.5(4) ?
O3 Sr1 Na1 14_555 . . 80.8(10) ?
O3 Sr1 Sr1 14_555 . 26_556 153.9(2) ?
O3 Sr1 Sr1 14_555 . 27_565 70.5(2) ?
O3 Sr1 Sr1 14_555 . 28_655 73.3(2) ?
O3 Sr1 Ca1 14_555 . . 81(3) ?
O3 Sr1 O3 19_555 . 24_555 117.5(4) ?
O3 Sr1 Na1 19_555 . . 80.8(10) ?
O3 Sr1 Sr1 19_555 . 26_556 73.3(2) ?
O3 Sr1 Sr1 19_555 . 27_565 153.9(2) ?
O3 Sr1 Sr1 19_555 . 28_655 70.5(2) ?
O3 Sr1 Ca1 19_555 . . 81(3) ?
O3 Sr1 Na1 24_555 . . 80.8(10) ?
O3 Sr1 Sr1 24_555 . 26_556 70.5(2) ?
O3 Sr1 Sr1 24_555 . 27_565 73.3(2) ?
O3 Sr1 Sr1 24_555 . 28_655 153.9(2) ?
O3 Sr1 Ca1 24_555 . . 81(3) ?
Na1 Sr1 Sr1 . . 26_556 125.3(10) ?
Na1 Sr1 Sr1 . . 27_565 125.3(10) ?
Na1 Sr1 Sr1 . . 28_655 125.3(10) ?
Na1 Sr1 Ca1 . . . 0.0(5) ?
Sr1 Sr1 Sr1 26_556 . 27_565 90.00(6) ?
Sr1 Sr1 Sr1 26_556 . 28_655 90.00(6) ?
Sr1 Sr1 Ca1 26_556 . . 125(3) ?
Sr1 Sr1 Sr1 27_565 . 28_655 90.00(6) ?
Sr1 Sr1 Ca1 27_565 . . 125(3) ?
Sr1 Sr1 Ca1 28_655 . . 125(3) ?
Si1 Ca1 Si1 14_555 . 19_555 118.3(11) ?
Si1 Ca1 Si1 14_555 . 24_555 118.3(11) ?
Si1 Ca1 Al1 14_555 . 14_555 60.8(7) ?
Si1 Ca1 Al1 14_555 . 19_555 58.1(7) ?
Si1 Ca1 Al1 14_555 . 24_555 165.3(13) ?
Si1 Ca1 O3 14_555 . 14_555 27.8(5) ?
Si1 Ca1 O3 14_555 . 19_555 144.6(15) ?
Si1 Ca1 O3 14_555 . 24_555 90.9(12) ?
Si1 Ca1 Na1 14_555 . . 97(16) ?
Si1 Ca1 Sr1 14_555 . . 83(3) ?
Si1 Ca1 Si1 19_555 . 24_555 118.3(11) ?
Si1 Ca1 Al1 19_555 . 14_555 165.3(13) ?
Si1 Ca1 Al1 19_555 . 19_555 60.8(7) ?
Si1 Ca1 Al1 19_555 . 24_555 58.1(7) ?
Si1 Ca1 O3 19_555 . 14_555 90.9(12) ?
Si1 Ca1 O3 19_555 . 19_555 27.8(5) ?
Si1 Ca1 O3 19_555 . 24_555 144.6(15) ?
Si1 Ca1 Na1 19_555 . . 97(16) ?
Si1 Ca1 Sr1 19_555 . . 83(3) ?
Si1 Ca1 Al1 24_555 . 14_555 58.1(7) ?
Si1 Ca1 Al1 24_555 . 19_555 165.3(13) ?
Si1 Ca1 Al1 24_555 . 24_555 60.8(7) ?
Si1 Ca1 O3 24_555 . 14_555 144.6(15) ?
Si1 Ca1 O3 24_555 . 19_555 90.9(12) ?
Si1 Ca1 O3 24_555 . 24_555 27.8(5) ?
Si1 Ca1 Na1 24_555 . . 97(16) ?
Si1 Ca1 Sr1 24_555 . . 83(3) ?
Al1 Ca1 Al1 14_555 . 19_555 118.5(11) ?
Al1 Ca1 Al1 14_555 . 24_555 118.5(11) ?
Al1 Ca1 O3 14_555 . 14_555 88.5(11) ?
Al1 Ca1 O3 14_555 . 19_555 146.9(15) ?
Al1 Ca1 O3 14_555 . 24_555 30.3(6) ?
Al1 Ca1 Na1 14_555 . . 97(16) ?
Al1 Ca1 Sr1 14_555 . . 83(3) ?
Al1 Ca1 Al1 19_555 . 24_555 118.5(11) ?
Al1 Ca1 O3 19_555 . 14_555 30.3(6) ?
Al1 Ca1 O3 19_555 . 19_555 88.5(11) ?
Al1 Ca1 O3 19_555 . 24_555 146.9(15) ?
Al1 Ca1 Na1 19_555 . . 97(16) ?
Al1 Ca1 Sr1 19_555 . . 83(3) ?
Al1 Ca1 O3 24_555 . 14_555 146.9(15) ?
Al1 Ca1 O3 24_555 . 19_555 30.3(6) ?
Al1 Ca1 O3 24_555 . 24_555 88.5(11) ?
Al1 Ca1 Na1 24_555 . . 97(16) ?
Al1 Ca1 Sr1 24_555 . . 83(3) ?
O3 Ca1 O3 14_555 . 19_555 118.1(16) ?
O3 Ca1 O3 14_555 . 24_555 118.1(16) ?
O3 Ca1 Na1 14_555 . . 98(16) ?
O3 Ca1 Sr1 14_555 . . 82(3) ?
O3 Ca1 O3 19_555 . 24_555 118.1(16) ?
O3 Ca1 Na1 19_555 . . 98(16) ?
O3 Ca1 Sr1 19_555 . . 82(3) ?
O3 Ca1 Na1 24_555 . . 98(16) ?
O3 Ca1 Sr1 24_555 . . 82(3) ?
Na1 Ca1 Sr1 . . . 180.0(5) ?
Ow1 Ow1 Ow1 26_556 . 27_565 90.0(16) ?
Ow1 Ow1 Ow1 26_556 . 28_655 90.0(16) ?
Ow1 Ow1 Ow1 27_565 . 28_655 90.0(16) ?

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
? ? ? ? ? ? ? ? ? ? ?

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: Structure Contains Solvent Accessible VOIDS of .      5303 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 dehydrated to remove H2O within cavities.
Furthermore, it has been dehydrated and sealed at 300 degree 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 2163933'
loop_
_audit_author_name
_audit_author_address
'Nana Yan'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-10-02 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            'Al96 Ca6.02 Na17 O428.8 Si96 Sr29.64'
_chemical_formula_weight         15376.1904
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 c'
_symmetry_space_group_name_Hall  '-F 4n;2;3'
_symmetry_Int_Tables_number      226

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 y+1/2,x+1/2,-z+1/2
14 -y+1/2,-x+1/2,-z+1/2
15 y+1/2,-x+1/2,z+1/2
16 -y+1/2,x+1/2,z+1/2
17 x+1/2,z+1/2,-y+1/2
18 -x+1/2,z+1/2,y+1/2
19 -x+1/2,-z+1/2,-y+1/2
20 x+1/2,-z+1/2,y+1/2
21 z+1/2,y+1/2,-x+1/2
22 z+1/2,-y+1/2,x+1/2
23 -z+1/2,y+1/2,x+1/2
24 -z+1/2,-y+1/2,-x+1/2
25 -x,-y,-z
26 x,y,-z
27 x,-y,z
28 -x,y,z
29 -z,-x,-y
30 -z,x,y
31 z,x,-y
32 z,-x,y
33 -y,-z,-x
34 y,-z,x
35 -y,z,x
36 y,z,-x
37 -y+1/2,-x+1/2,z+1/2
38 y+1/2,x+1/2,z+1/2
39 -y+1/2,x+1/2,-z+1/2
40 y+1/2,-x+1/2,-z+1/2
41 -x+1/2,-z+1/2,y+1/2
42 x+1/2,-z+1/2,-y+1/2
43 x+1/2,z+1/2,y+1/2
44 -x+1/2,z+1/2,-y+1/2
45 -z+1/2,-y+1/2,x+1/2
46 -z+1/2,y+1/2,-x+1/2
47 z+1/2,-y+1/2,-x+1/2
48 z+1/2,y+1/2,x+1/2
49 x,y+1/2,z+1/2
50 -x,-y+1/2,z+1/2
51 -x,y+1/2,-z+1/2
52 x,-y+1/2,-z+1/2
53 z,x+1/2,y+1/2
54 z,-x+1/2,-y+1/2
55 -z,-x+1/2,y+1/2
56 -z,x+1/2,-y+1/2
57 y,z+1/2,x+1/2
58 -y,z+1/2,-x+1/2
59 y,-z+1/2,-x+1/2
60 -y,-z+1/2,x+1/2
61 y+1/2,x,-z
62 -y+1/2,-x,-z
63 y+1/2,-x,z
64 -y+1/2,x,z
65 x+1/2,z,-y
66 -x+1/2,z,y
67 -x+1/2,-z,-y
68 x+1/2,-z,y
69 z+1/2,y,-x
70 z+1/2,-y,x
71 -z+1/2,y,x
72 -z+1/2,-y,-x
73 -x,-y+1/2,-z+1/2
74 x,y+1/2,-z+1/2
75 x,-y+1/2,z+1/2
76 -x,y+1/2,z+1/2
77 -z,-x+1/2,-y+1/2
78 -z,x+1/2,y+1/2
79 z,x+1/2,-y+1/2
80 z,-x+1/2,y+1/2
81 -y,-z+1/2,-x+1/2
82 y,-z+1/2,x+1/2
83 -y,z+1/2,x+1/2
84 y,z+1/2,-x+1/2
85 -y+1/2,-x,z
86 y+1/2,x,z
87 -y+1/2,x,-z
88 y+1/2,-x,-z
89 -x+1/2,-z,y
90 x+1/2,-z,-y
91 x+1/2,z,y
92 -x+1/2,z,-y
93 -z+1/2,-y,x
94 -z+1/2,y,-x
95 z+1/2,-y,-x
96 z+1/2,y,x
97 x+1/2,y,z+1/2
98 -x+1/2,-y,z+1/2
99 -x+1/2,y,-z+1/2
100 x+1/2,-y,-z+1/2
101 z+1/2,x,y+1/2
102 z+1/2,-x,-y+1/2
103 -z+1/2,-x,y+1/2
104 -z+1/2,x,-y+1/2
105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
107 y+1/2,-z,-x+1/2
108 -y+1/2,-z,x+1/2
109 y,x+1/2,-z
110 -y,-x+1/2,-z
111 y,-x+1/2,z
112 -y,x+1/2,z
113 x,z+1/2,-y
114 -x,z+1/2,y
115 -x,-z+1/2,-y
116 x,-z+1/2,y
117 z,y+1/2,-x
118 z,-y+1/2,x
119 -z,y+1/2,x
120 -z,-y+1/2,-x
121 -x+1/2,-y,-z+1/2
122 x+1/2,y,-z+1/2
123 x+1/2,-y,z+1/2
124 -x+1/2,y,z+1/2
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x,y+1/2
127 z+1/2,x,-y+1/2
128 z+1/2,-x,y+1/2
129 -y+1/2,-z,-x+1/2
130 y+1/2,-z,x+1/2
131 -y+1/2,z,x+1/2
132 y+1/2,z,-x+1/2
133 -y,-x+1/2,z
134 y,x+1/2,z
135 -y,x+1/2,-z
136 y,-x+1/2,-z
137 -x,-z+1/2,y
138 x,-z+1/2,-y
139 x,z+1/2,y
140 -x,z+1/2,-y
141 -z,-y+1/2,x
142 -z,y+1/2,-x
143 z,-y+1/2,-x
144 z,y+1/2,x
145 x+1/2,y+1/2,z
146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
148 x+1/2,-y+1/2,-z
149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
155 y+1/2,-z+1/2,-x
156 -y+1/2,-z+1/2,x
157 y,x,-z+1/2
158 -y,-x,-z+1/2
159 y,-x,z+1/2
160 -y,x,z+1/2
161 x,z,-y+1/2
162 -x,z,y+1/2
163 -x,-z,-y+1/2
164 x,-z,y+1/2
165 z,y,-x+1/2
166 z,-y,x+1/2
167 -z,y,x+1/2
168 -z,-y,-x+1/2
169 -x+1/2,-y+1/2,-z
170 x+1/2,y+1/2,-z
171 x+1/2,-y+1/2,z
172 -x+1/2,y+1/2,z
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+1/2,y
175 z+1/2,x+1/2,-y
176 z+1/2,-x+1/2,y
177 -y+1/2,-z+1/2,-x
178 y+1/2,-z+1/2,x
179 -y+1/2,z+1/2,x
180 y+1/2,z+1/2,-x
181 -y,-x,z+1/2
182 y,x,z+1/2
183 -y,x,-z+1/2
184 y,-x,-z+1/2
185 -x,-z,y+1/2
186 x,-z,-y+1/2
187 x,z,y+1/2
188 -x,z,-y+1/2
189 -z,-y,x+1/2
190 -z,y,-x+1/2
191 z,-y,-x+1/2
192 z,y,x+1/2

_cell_length_a                   24.6797(12)
_cell_length_b                   24.6797(12)
_cell_length_c                   24.6797(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15032.1(13)

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    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    8.017
_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        0.05238
_pd_proc_ls_prof_wR_factor       0.07557
_pd_proc_ls_prof_wR_expected     0.01311
_refine_ls_goodness_of_fit_all   5.76
_refine_ls_R_I_factor            0.03754


_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     52
_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_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'
Ca 0.2262 0.3064 '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'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sr -1.5307 3.2498 '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
Si1 Si 0 0.0929(5) 0.1849(5) Uiso 0.0070(8) 96 1 d . . .
Al1 Al 0 0.1881(6) 0.0897(6) Uiso 0.0070(8) 96 1 d . . .
O1 O 0 0.1145(3) 0.2461(11) Uiso 0.0139(15) 96 1 d . . .
O2 O 0 0.1398(9) 0.1406(9) Uiso 0.0139(15) 96 1 d . . .
O3 O 0.0541(5) 0.0588(5) 0.1718(2) Uiso 0.0139(15) 192 1 d . . .
Na1 Na 0.391(5) 0.391(5) 0.391(5) Uiso 0.018(2) 64 0.2656 d . . .
Sr1 Sr 0.41344(10) 0.41344(10) 0.41344(10) Uiso 0.0119(14) 64 0.4631 d . . .
Ca1 Ca 0.392(8) 0.392(8) 0.392(8) Uiso 0.0119(14) 64 0.0942 d . . .
Ow1 O 0.47059 0.47059 0.47059 Uiso 0.25(2) 64 0.701(6) 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
Si1 O1 . . 1.60(3) ?
Si1 O2 . . 1.59(3) ?
Si1 O3 . . 1.611(14) ?
Si1 O3 . 28_555 1.611(14) ?
Si1 Sr1 . 14_555 3.237(10) ?
Si1 Sr1 . 40_455 3.237(10) ?
Si1 Ca1 . 14_555 3.3(2) ?
Si1 Ca1 . 40_455 3.3(2) ?
Al1 Na1 . 14_555 3.36(12) ?
Al1 Na1 . 40_455 3.36(12) ?
Al1 Sr1 . 14_555 3.294(12) ?
Al1 Sr1 . 40_455 3.294(12) ?
Al1 Ca1 . 14_555 3.3(2) ?
Al1 Ca1 . 40_455 3.3(2) ?
O3 Na1 . 14_555 2.40(12) ?
O3 Sr1 . 14_555 2.353(7) ?
O3 Ca1 . 14_555 2.4(2) ?
Na1 Sr1 . . 0.96(12) ?
Na1 Ca1 . . 0.0(2) ?
Sr1 Sr1 . 26_556 4.273(4) ?
Sr1 Sr1 . 27_565 4.273(4) ?
Sr1 Sr1 . 28_655 4.273(4) ?
Sr1 Ca1 . . 0.9(2) ?
Sr1 Ow1 . . 2.443(2) ?
Ow1 Ow1 . 26_556 1.45166(14) ?
Ow1 Ow1 . 27_565 1.45166(14) ?
Ow1 Ow1 . 28_655 1.45166(14) ?

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 Si1 O2 . . . 113.9(12) ?
O1 Si1 O3 . . . 111.3(6) ?
O1 Si1 O3 . . 28_555 111.3(6) ?
O1 Si1 Sr1 . . 14_555 136.3(3) ?
O1 Si1 Sr1 . . 40_455 136.3(3) ?
O1 Si1 Ca1 . . 14_555 120(3) ?
O1 Si1 Ca1 . . 40_455 120(3) ?
O2 Si1 O3 . . . 104.0(7) ?
O2 Si1 O3 . . 28_555 104.0(7) ?
O2 Si1 Sr1 . . 14_555 61.3(6) ?
O2 Si1 Sr1 . . 40_455 61.3(6) ?
O2 Si1 Ca1 . . 14_555 61(3) ?
O2 Si1 Ca1 . . 40_455 61(3) ?
O3 Si1 O3 . . 28_555 111.9(9) ?
O3 Si1 Sr1 . . 14_555 43.7(4) ?
O3 Si1 Sr1 . . 40_455 111.8(6) ?
O3 Si1 Ca1 . . 14_555 43(3) ?
O3 Si1 Ca1 . . 40_455 128(3) ?
O3 Si1 Sr1 28_555 . 14_555 111.8(6) ?
O3 Si1 Sr1 28_555 . 40_455 43.7(4) ?
O3 Si1 Ca1 28_555 . 14_555 128(3) ?
O3 Si1 Ca1 28_555 . 40_455 43(3) ?
Si1 O3 Na1 . . 14_555 109(3) ?
Si1 O3 Sr1 . . 14_555 108.0(6) ?
Si1 O3 Ca1 . . 14_555 109(5) ?
Al1 Na1 Al1 19_555 . 24_555 116(4) ?
Al1 Na1 O3 19_555 . 14_555 29.8(16) ?
Al1 Na1 O3 19_555 . 19_555 87(4) ?
Al1 Na1 O3 19_555 . 24_555 140(5) ?
Al1 Na1 Sr1 19_555 . . 78(7) ?
Al1 Na1 O3 24_555 . 14_555 140(5) ?
Al1 Na1 O3 24_555 . 19_555 29.8(16) ?
Al1 Na1 O3 24_555 . 24_555 87(4) ?
Al1 Na1 Sr1 24_555 . . 78(7) ?
O3 Na1 O3 14_555 . 19_555 114(5) ?
O3 Na1 O3 14_555 . 24_555 114(5) ?
O3 Na1 Sr1 14_555 . . 75(7) ?
O3 Na1 O3 19_555 . 24_555 114(5) ?
O3 Na1 Sr1 19_555 . . 75(7) ?
O3 Na1 Sr1 24_555 . . 75(7) ?
O3 Sr1 O3 14_555 . 19_555 117.7(4) ?
O3 Sr1 O3 14_555 . 24_555 117.7(4) ?
O3 Sr1 Na1 14_555 . . 81(7) ?
O3 Sr1 Sr1 14_555 . 26_556 153.4(3) ?
O3 Sr1 Sr1 14_555 . 27_565 70.1(3) ?
O3 Sr1 Sr1 14_555 . 28_655 73.1(3) ?
O3 Sr1 Ca1 14_555 . . 81(12) ?
O3 Sr1 Ow1 14_555 . . 98.7(3) ?
O3 Sr1 O3 19_555 . 24_555 117.7(4) ?
O3 Sr1 Na1 19_555 . . 81(7) ?
O3 Sr1 Sr1 19_555 . 26_556 73.1(3) ?
O3 Sr1 Sr1 19_555 . 27_565 153.4(3) ?
O3 Sr1 Sr1 19_555 . 28_655 70.1(3) ?
O3 Sr1 Ca1 19_555 . . 81(12) ?
O3 Sr1 Ow1 19_555 . . 98.7(3) ?
O3 Sr1 Na1 24_555 . . 81(7) ?
O3 Sr1 Sr1 24_555 . 26_556 70.1(3) ?
O3 Sr1 Sr1 24_555 . 27_565 73.1(3) ?
O3 Sr1 Sr1 24_555 . 28_655 153.4(3) ?
O3 Sr1 Ca1 24_555 . . 81(12) ?
O3 Sr1 Ow1 24_555 . . 98.7(3) ?
O3 Ca1 O3 14_555 . 19_555 115(8) ?
O3 Ca1 O3 14_555 . 24_555 115(8) ?
O3 Ca1 Sr1 14_555 . . 76(12) ?
O3 Ca1 O3 19_555 . 24_555 115(8) ?
O3 Ca1 Sr1 19_555 . . 76(12) ?
O3 Ca1 Sr1 24_555 . . 76(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
? ? ? ? ? ? ? ? ? ? ?

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: Structure Contains Solvent Accessible VOIDS of .      5184 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 dehydrated to remove H2O within cavities.
Furthermore, it has been dehydrated and sealed at 300 degree before collecting data.
Therefore, the cavities are relatively empty.
;
# end Validation Reply Form
