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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 2452355'
loop_
_audit_author_name
_audit_author_address
'Jean-Louis Paillaud'
;CNRS
France
;
_audit_update_record             
;
2025-05-16 deposited with the CCDC.	2025-07-17 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            'Al57.6 K56.27802 O389.0341 Si134.4'
_chemical_formula_weight         13753.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4abvw;2abvw;3'
_symmetry_Int_Tables_number      227

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/4,-y+1/4,z
3 -x+1/4,y,-z+1/4
4 x,-y+1/4,-z+1/4
5 z,x,y
6 z,-x+1/4,-y+1/4
7 -z+1/4,-x+1/4,y
8 -z+1/4,x,-y+1/4
9 y,z,x
10 -y+1/4,z,-x+1/4
11 y,-z+1/4,-x+1/4
12 -y+1/4,-z+1/4,x
13 y+1/4,x+1/4,-z
14 -y,-x,-z
15 y+1/4,-x,z+1/4
16 -y,x+1/4,z+1/4
17 x+1/4,z+1/4,-y
18 -x,z+1/4,y+1/4
19 -x,-z,-y
20 x+1/4,-z,y+1/4
21 z+1/4,y+1/4,-x
22 z+1/4,-y,x+1/4
23 -z,y+1/4,x+1/4
24 -z,-y,-x
25 -x,-y,-z
26 x+1/4,y+1/4,-z
27 x+1/4,-y,z+1/4
28 -x,y+1/4,z+1/4
29 -z,-x,-y
30 -z,x+1/4,y+1/4
31 z+1/4,x+1/4,-y
32 z+1/4,-x,y+1/4
33 -y,-z,-x
34 y+1/4,-z,x+1/4
35 -y,z+1/4,x+1/4
36 y+1/4,z+1/4,-x
37 -y+1/4,-x+1/4,z
38 y,x,z
39 -y+1/4,x,-z+1/4
40 y,-x+1/4,-z+1/4
41 -x+1/4,-z+1/4,y
42 x,-z+1/4,-y+1/4
43 x,z,y
44 -x+1/4,z,-y+1/4
45 -z+1/4,-y+1/4,x
46 -z+1/4,y,-x+1/4
47 z,-y+1/4,-x+1/4
48 z,y,x
49 x,y+1/2,z+1/2
50 -x+1/4,-y+3/4,z+1/2
51 -x+1/4,y+1/2,-z+3/4
52 x,-y+3/4,-z+3/4
53 z,x+1/2,y+1/2
54 z,-x+3/4,-y+3/4
55 -z+1/4,-x+3/4,y+1/2
56 -z+1/4,x+1/2,-y+3/4
57 y,z+1/2,x+1/2
58 -y+1/4,z+1/2,-x+3/4
59 y,-z+3/4,-x+3/4
60 -y+1/4,-z+3/4,x+1/2
61 y+1/4,x+3/4,-z+1/2
62 -y,-x+1/2,-z+1/2
63 y+1/4,-x+1/2,z+3/4
64 -y,x+3/4,z+3/4
65 x+1/4,z+3/4,-y+1/2
66 -x,z+3/4,y+3/4
67 -x,-z+1/2,-y+1/2
68 x+1/4,-z+1/2,y+3/4
69 z+1/4,y+3/4,-x+1/2
70 z+1/4,-y+1/2,x+3/4
71 -z,y+3/4,x+3/4
72 -z,-y+1/2,-x+1/2
73 -x,-y+1/2,-z+1/2
74 x+1/4,y+3/4,-z+1/2
75 x+1/4,-y+1/2,z+3/4
76 -x,y+3/4,z+3/4
77 -z,-x+1/2,-y+1/2
78 -z,x+3/4,y+3/4
79 z+1/4,x+3/4,-y+1/2
80 z+1/4,-x+1/2,y+3/4
81 -y,-z+1/2,-x+1/2
82 y+1/4,-z+1/2,x+3/4
83 -y,z+3/4,x+3/4
84 y+1/4,z+3/4,-x+1/2
85 -y+1/4,-x+3/4,z+1/2
86 y,x+1/2,z+1/2
87 -y+1/4,x+1/2,-z+3/4
88 y,-x+3/4,-z+3/4
89 -x+1/4,-z+3/4,y+1/2
90 x,-z+3/4,-y+3/4
91 x,z+1/2,y+1/2
92 -x+1/4,z+1/2,-y+3/4
93 -z+1/4,-y+3/4,x+1/2
94 -z+1/4,y+1/2,-x+3/4
95 z,-y+3/4,-x+3/4
96 z,y+1/2,x+1/2
97 x+1/2,y,z+1/2
98 -x+3/4,-y+1/4,z+1/2
99 -x+3/4,y,-z+3/4
100 x+1/2,-y+1/4,-z+3/4
101 z+1/2,x,y+1/2
102 z+1/2,-x+1/4,-y+3/4
103 -z+3/4,-x+1/4,y+1/2
104 -z+3/4,x,-y+3/4
105 y+1/2,z,x+1/2
106 -y+3/4,z,-x+3/4
107 y+1/2,-z+1/4,-x+3/4
108 -y+3/4,-z+1/4,x+1/2
109 y+3/4,x+1/4,-z+1/2
110 -y+1/2,-x,-z+1/2
111 y+3/4,-x,z+3/4
112 -y+1/2,x+1/4,z+3/4
113 x+3/4,z+1/4,-y+1/2
114 -x+1/2,z+1/4,y+3/4
115 -x+1/2,-z,-y+1/2
116 x+3/4,-z,y+3/4
117 z+3/4,y+1/4,-x+1/2
118 z+3/4,-y,x+3/4
119 -z+1/2,y+1/4,x+3/4
120 -z+1/2,-y,-x+1/2
121 -x+1/2,-y,-z+1/2
122 x+3/4,y+1/4,-z+1/2
123 x+3/4,-y,z+3/4
124 -x+1/2,y+1/4,z+3/4
125 -z+1/2,-x,-y+1/2
126 -z+1/2,x+1/4,y+3/4
127 z+3/4,x+1/4,-y+1/2
128 z+3/4,-x,y+3/4
129 -y+1/2,-z,-x+1/2
130 y+3/4,-z,x+3/4
131 -y+1/2,z+1/4,x+3/4
132 y+3/4,z+1/4,-x+1/2
133 -y+3/4,-x+1/4,z+1/2
134 y+1/2,x,z+1/2
135 -y+3/4,x,-z+3/4
136 y+1/2,-x+1/4,-z+3/4
137 -x+3/4,-z+1/4,y+1/2
138 x+1/2,-z+1/4,-y+3/4
139 x+1/2,z,y+1/2
140 -x+3/4,z,-y+3/4
141 -z+3/4,-y+1/4,x+1/2
142 -z+3/4,y,-x+3/4
143 z+1/2,-y+1/4,-x+3/4
144 z+1/2,y,x+1/2
145 x+1/2,y+1/2,z
146 -x+3/4,-y+3/4,z
147 -x+3/4,y+1/2,-z+1/4
148 x+1/2,-y+3/4,-z+1/4
149 z+1/2,x+1/2,y
150 z+1/2,-x+3/4,-y+1/4
151 -z+3/4,-x+3/4,y
152 -z+3/4,x+1/2,-y+1/4
153 y+1/2,z+1/2,x
154 -y+3/4,z+1/2,-x+1/4
155 y+1/2,-z+3/4,-x+1/4
156 -y+3/4,-z+3/4,x
157 y+3/4,x+3/4,-z
158 -y+1/2,-x+1/2,-z
159 y+3/4,-x+1/2,z+1/4
160 -y+1/2,x+3/4,z+1/4
161 x+3/4,z+3/4,-y
162 -x+1/2,z+3/4,y+1/4
163 -x+1/2,-z+1/2,-y
164 x+3/4,-z+1/2,y+1/4
165 z+3/4,y+3/4,-x
166 z+3/4,-y+1/2,x+1/4
167 -z+1/2,y+3/4,x+1/4
168 -z+1/2,-y+1/2,-x
169 -x+1/2,-y+1/2,-z
170 x+3/4,y+3/4,-z
171 x+3/4,-y+1/2,z+1/4
172 -x+1/2,y+3/4,z+1/4
173 -z+1/2,-x+1/2,-y
174 -z+1/2,x+3/4,y+1/4
175 z+3/4,x+3/4,-y
176 z+3/4,-x+1/2,y+1/4
177 -y+1/2,-z+1/2,-x
178 y+3/4,-z+1/2,x+1/4
179 -y+1/2,z+3/4,x+1/4
180 y+3/4,z+3/4,-x
181 -y+3/4,-x+3/4,z
182 y+1/2,x+1/2,z
183 -y+3/4,x+1/2,-z+1/4
184 y+1/2,-x+3/4,-z+1/4
185 -x+3/4,-z+3/4,y
186 x+1/2,-z+3/4,-y+1/4
187 x+1/2,z+1/2,y
188 -x+3/4,z+1/2,-y+1/4
189 -z+3/4,-y+3/4,x
190 -z+3/4,y+1/2,-x+1/4
191 z+1/2,-y+3/4,-x+1/4
192 z+1/2,y+1/2,x

_cell_length_a                   24.9634
_cell_length_b                   24.9634
_cell_length_c                   24.9634
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15556.47

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    915
_cell_measurement_theta_min      0.05
_cell_measurement_theta_max      1.01
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.4681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2399.534

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

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           electron
_diffrn_radiation_source         ?
_diffrn_radiation_wavelength     0.02508
_diffrn_radiation_monochromator  electron_beam
_diffrn_measurement_details      ?
_diffrn_measurement_device_type  TEM_CM200_Digistar_precession
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            65648
_diffrn_reflns_theta_min         0.05
_diffrn_reflns_theta_max         1.01
_diffrn_reflns_theta_full        1
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_reduction_process ?

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

_diffrn_radiation_probe          electron

_diffrn_reflns_av_sunetI_over_netI 0.2242

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             26476
_reflns_number_gt                3235
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1100
_refine_ls_wR_factor_gt          0.1965
_refine_ls_R_factor_all          0.4321
_refine_ls_wR_factor_ref         0.2404
_refine_ls_goodness_of_fit_ref   1.4499
_refine_ls_goodness_of_fit_gt    3.3645
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         26476
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_number_constraints    6
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.02P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          3.4287
_refine_ls_shift/su_mean         0.1502
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_source
Al International_Tables_Vol_C
K International_Tables_Vol_C
O International_Tables_Vol_C
Si International_Tables_Vol_C

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

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

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

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

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

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

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


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si 0.03577(6) 0.30396(5) 0.12439(6) Uiso 0.0187(4) 192 0.7 d . . .
Al Al 0.03577(6) 0.30396(5) 0.12439(6) Uiso 0.0187(4) 192 0.3 d . . .
O1 O 0 0.35757(10) 0.14243(10) Uiso 0.0453(13) 96 1 d . . .
O2 O 0.07039(10) 0.31610(14) 0.07039(10) Uiso 0.0346(11) 96 1 d . . .
O3 O -0.00299(10) 0.25299(10) 0.11119(13) Uiso 0.0355(12) 96 1 d . . .
O4 O 0.07556(11) 0.28558(16) 0.17444(11) Uiso 0.0560(13) 96 1 d . . .
K1 K 0 0 0 Uiso 0.011(2) 16 0.4810(10) d . . .
K1' K 0.07826(14) 0.07826(14) 0.07826(14) Uiso 0.0750(9) 32 0.5180(10) d . . .
K2 K 0.25092(8) 0.25092(8) 0.25092(8) Uiso 0.0750(9) 32 1 d . . .
Ow1 O 0.1841(10) 0.1841(10) 0.1841(10) Uiso 0.075 32 0.1570(3) d . . .

loop_
_atom_site_aniso_label
Si
Al
O1
O2
O3
O4
K1
K1
K2
Ow


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
Si,Al O1 . . 1.671(3) ?
Si,Al O2 . . 1.630(3) ?
Si,Al O3 . . 1.632(3) ?
Si,Al O4 . . 1.661(3) ?
Al K1 . 4_555 3.5276(15) ?
Al K1' . 4_555 3.663(4) ?
Al K2 . 3_555 3.518(2) ?
O3 K2 . 3_555 2.800(4) ?
O4 K1 . 4_555 2.812(3) ?
O4 K1' . 4_555 2.843(5) ?
K1 K1' . . 3.384(3) ?
K1 K1' . 14_555 3.384(3) ?
K1' K1' . 2_555 3.300(5) ?
K1' K1' . 3_555 3.300(5) ?
K1' K1' . 4_555 3.300(5) ?
K1' Ow1 . 2_555 2.68(3) ?
K1' Ow1 . 3_555 2.68(3) ?
K1' Ow1 . 4_555 2.68(3) ?
K2 Ow1 . . 2.89(3) ?


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 Si O2 . . . 110.94(16) ?
O1 Si O3 . . . 111.23(13) ?
O1 Si O4 . . . 109.77(16) ?
O2 Si O3 . . . 107.00(18) ?
O2 Si O4 . . . 110.88(16) ?
O3 Si O4 . . . 106.92(18) ?
Si O1 Si . . 67_555 135.85(17) ?
Si O2 Si . . 48_555 147.4(2) ?
Si O3 Si . . 37_555 152.1(2) ?
Si O4 Si . . 46_555 145.4(3) ?
O4 K1 O4 4_555 . 8_555 88.50(10) ?
O4 K1 O4 4_555 . 12_555 88.50(10) ?
O4 K1 O4 4_555 . 111_454 91.50(10) ?
O4 K1 O4 4_555 . 66_544 91.50(10) ?
O4 K1 O4 4_555 . 165_445 180 ?
O4 K1 O4 8_555 . 12_555 88.50(10) ?
O4 K1 O4 8_555 . 111_454 91.50(10) ?
O4 K1 O4 8_555 . 66_544 180 ?
O4 K1 O4 8_555 . 165_445 91.50(10) ?
O4 K1 O4 12_555 . 111_454 180 ?
O4 K1 O4 12_555 . 66_544 91.50(10) ?
O4 K1 O4 12_555 . 165_445 91.50(10) ?
O4 K1 O4 111_454 . 66_544 88.50(10) ?
O4 K1 O4 111_454 . 165_445 88.50(10) ?
O4 K1 O4 66_544 . 165_445 88.50(10) ?
O4 K1' O4 4_555 . 8_555 87.25(12) ?
O4 K1' O4 4_555 . 12_555 87.25(12) ?
O4 K1' Ow1 4_555 . 2_555 84.6(5) ?
O4 K1' Ow1 4_555 . 3_555 168.7(6) ?
O4 K1' Ow1 4_555 . 4_555 84.6(5) ?
O4 K1' O4 8_555 . 12_555 87.25(12) ?
O4 K1' Ow1 8_555 . 2_555 168.7(6) ?
O4 K1' Ow1 8_555 . 3_555 84.6(5) ?
O4 K1' Ow1 8_555 . 4_555 84.6(5) ?
O4 K1' Ow1 12_555 . 2_555 84.6(5) ?
O4 K1' Ow1 12_555 . 3_555 84.6(5) ?
O4 K1' Ow1 12_555 . 4_555 168.7(6) ?
Ow1 K1' Ow1 2_555 . 3_555 102.4(8) ?
Ow1 K1' Ow1 2_555 . 4_555 102.4(8) ?
Ow1 K1' Ow1 3_555 . 4_555 102.4(8) ?
O3 K2 O3 3_555 . 7_555 92.10(9) ?
O3 K2 O3 3_555 . 11_555 92.10(9) ?
O3 K2 O3 7_555 . 11_555 92.10(9) ?
Ow1' K1' Ow1' 2_555 . 3_555 102.4(8) ?
Ow1' K1' Ow1' 2_555 . 4_555 102.4(8) ?
Ow1' K1' Ow1' 3_555 . 4_555 102.4(8) ?
K1' Ow1' K1' 2_555 . 3_555 76.1(7) ?
K1' Ow1' K1' 2_555 . 4_555 76.1(7) ?
K1' Ow1' K1' 3_555 . 4_555 76.1(7) ?

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
? ? ? ? ? ? ? ? ? ? ?

# start Validation Reply Form
_vrf_SHFSU01_I                   
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is related to 3D ED data and dynamical refinements.
;
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        12% Check 
RESPONSE: This is due to the fact that dynamical refinements are done on unmarged data.
;
_vrf_PLAT080_I                   
;
PROBLEM: Maximum Shift/Error ............................       3.43 Why ? 
RESPONSE: This is related to 3D ED data and dynamical refinements. 
;
_vrf_PLAT601_I                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=       5442 Ang**3
RESPONSE: This is a zeolite structure.
;
_vrf_PLAT881_I                   
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: This is due to the fact  that dynamical refinements are done on unmarged data.
;
_vrf_PLAT021_I                   
;
PROBLEM: Ratio Unique / Expected Reflections too High ...     23.555       
RESPONSE: This is due to the fact that dynamical refinements are done on unmarged data.
;
_vrf_PLAT201_I                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: For refinement from electron diffraction data, it is not always possible to refine anisotropic ADPs.  
;
# 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_KY_ID22_Rietveld
_database_code_depnum_ccdc_archive 'CCDC 2470815'
loop_
_audit_author_name
_audit_author_address
'Paillaud Jean-Louis'
;CNRS
France
;
_audit_update_record             
;
2025-07-08 deposited with the CCDC.	2025-07-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT197_KY_ID22_Rietveld    
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: 300
;
_vrf_PLAT601_KY_ID22_Rietveld    
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=       5378 Ang**3
RESPONSE: 5378 Ang**3
;
# Added during the CSD deposition process: Tuesday 08 July 2025 01:53 AM
# end Validation Reply Form

_gsas_GSASII_version             5816
_pd_block_id                     
2025-07-03T01:21|KY_ID22_Rietveld|PaillaudJean-Louis|ID22ESRF
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2025-07-03T01:21
_refine_ls_weighting_scheme      sigma
_pd_proc_info_datetime           2025-07-03T01:21
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_goodness_of_fit_all   4.074
_refine_ls_shift/su_max          0.0059
_refine_ls_shift/su_mean         0.0006
_refine_ls_number_restraints     11
_refine_ls_number_constraints    11

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.04029

# phase info for KY dehydrated in situ ID22 follows
_pd_phase_name                   'KY dehydrated in situ ID22'
_cell_length_a                   24.88160(3)
_cell_length_b                   24.88160
_cell_length_c                   24.88160
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15404.04(6)
_exptl_crystal_density_diffrn    1.4832
_symmetry_cell_setting           cubic
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 1/4+x,1/4+y,-z
5 -z,1/4+x,1/4+y
6 1/4+y,-z,1/4+x
7 1/4-z,1/2+x,3/4-y
8 3/4-y,1/4-z,1/2+x
9 1/2+y,1/4-z,3/4-x
10 3/4-x,1/2+y,1/4-z
11 1/4-z,3/4-x,1/2+y
12 1/2+x,3/4-y,1/4-z
13 y,x,z
14 z,y,x
15 x,z,y
16 1/4+y,1/4+x,-z
17 -z,1/4+y,1/4+x
18 1/4+x,-z,1/4+y
19 1/4-z,1/2+y,3/4-x
20 3/4-x,1/4-z,1/2+y
21 1/2+x,1/4-z,3/4-y
22 3/4-y,1/2+x,1/4-z
23 1/4-z,3/4-y,1/2+x
24 1/2+y,3/4-x,1/4-z
25 -x,-y,-z
26 -z,-x,-y
27 -y,-z,-x
28 3/4-x,3/4-y,z
29 z,3/4-x,3/4-y
30 3/4-y,z,3/4-x
31 3/4+z,1/2-x,1/4+y
32 1/4+y,3/4+z,1/2-x
33 1/2-y,3/4+z,1/4+x
34 1/4+x,1/2-y,3/4+z
35 3/4+z,1/4+x,1/2-y
36 1/2-x,1/4+y,3/4+z
37 -y,-x,-z
38 -z,-y,-x
39 -x,-z,-y
40 3/4-y,3/4-x,z
41 z,3/4-y,3/4-x
42 3/4-x,z,3/4-y
43 3/4+z,1/2-y,1/4+x
44 1/4+x,3/4+z,1/2-y
45 1/2-x,3/4+z,1/4+y
46 1/4+y,1/2-x,3/4+z
47 3/4+z,1/4+y,1/2-x
48 1/2-y,1/4+x,3/4+z
49 x,1/2+y,1/2+z
50 z,1/2+x,1/2+y
51 y,1/2+z,1/2+x
52 1/4+x,3/4+y,1/2-z
53 -z,3/4+x,3/4+y
54 1/4+y,1/2-z,3/4+x
55 1/4-z,x,1/4-y
56 3/4-y,3/4-z,x
57 1/2+y,3/4-z,1/4-x
58 3/4-x,y,3/4-z
59 1/4-z,1/4-x,y
60 1/2+x,1/4-y,3/4-z
61 y,1/2+x,1/2+z
62 z,1/2+y,1/2+x
63 x,1/2+z,1/2+y
64 1/4+y,3/4+x,1/2-z
65 -z,3/4+y,3/4+x
66 1/4+x,1/2-z,3/4+y
67 1/4-z,y,1/4-x
68 3/4-x,3/4-z,y
69 1/2+x,3/4-z,1/4-y
70 3/4-y,x,3/4-z
71 1/4-z,1/4-y,x
72 1/2+y,1/4-x,3/4-z
73 -x,1/2-y,1/2-z
74 -z,1/2-x,1/2-y
75 -y,1/2-z,1/2-x
76 3/4-x,1/4-y,1/2+z
77 z,1/4-x,1/4-y
78 3/4-y,1/2+z,1/4-x
79 3/4+z,-x,3/4+y
80 1/4+y,1/4+z,-x
81 1/2-y,1/4+z,3/4+x
82 1/4+x,-y,1/4+z
83 3/4+z,3/4+x,-y
84 1/2-x,3/4+y,1/4+z
85 -y,1/2-x,1/2-z
86 -z,1/2-y,1/2-x
87 -x,1/2-z,1/2-y
88 3/4-y,1/4-x,1/2+z
89 z,1/4-y,1/4-x
90 3/4-x,1/2+z,1/4-y
91 3/4+z,-y,3/4+x
92 1/4+x,1/4+z,-y
93 1/2-x,1/4+z,3/4+y
94 1/4+y,-x,1/4+z
95 3/4+z,3/4+y,-x
96 1/2-y,3/4+x,1/4+z
97 1/2+x,y,1/2+z
98 1/2+z,x,1/2+y
99 1/2+y,z,1/2+x
100 3/4+x,1/4+y,1/2-z
101 1/2-z,1/4+x,3/4+y
102 3/4+y,-z,3/4+x
103 3/4-z,1/2+x,1/4-y
104 1/4-y,1/4-z,x
105 y,1/4-z,1/4-x
106 1/4-x,1/2+y,3/4-z
107 3/4-z,3/4-x,y
108 x,3/4-y,3/4-z
109 1/2+y,x,1/2+z
110 1/2+z,y,1/2+x
111 1/2+x,z,1/2+y
112 3/4+y,1/4+x,1/2-z
113 1/2-z,1/4+y,3/4+x
114 3/4+x,-z,3/4+y
115 3/4-z,1/2+y,1/4-x
116 1/4-x,1/4-z,y
117 x,1/4-z,1/4-y
118 1/4-y,1/2+x,3/4-z
119 3/4-z,3/4-y,x
120 y,3/4-x,3/4-z
121 1/2-x,-y,1/2-z
122 1/2-z,-x,1/2-y
123 1/2-y,-z,1/2-x
124 1/4-x,3/4-y,1/2+z
125 1/2+z,3/4-x,1/4-y
126 1/4-y,z,1/4-x
127 1/4+z,1/2-x,3/4+y
128 3/4+y,3/4+z,-x
129 -y,3/4+z,3/4+x
130 3/4+x,1/2-y,1/4+z
131 1/4+z,1/4+x,-y
132 -x,1/4+y,1/4+z
133 1/2-y,-x,1/2-z
134 1/2-z,-y,1/2-x
135 1/2-x,-z,1/2-y
136 1/4-y,3/4-x,1/2+z
137 1/2+z,3/4-y,1/4-x
138 1/4-x,z,1/4-y
139 1/4+z,1/2-y,3/4+x
140 3/4+x,3/4+z,-y
141 -x,3/4+z,3/4+y
142 3/4+y,1/2-x,1/4+z
143 1/4+z,1/4+y,-x
144 -y,1/4+x,1/4+z
145 1/2+x,1/2+y,z
146 1/2+z,1/2+x,y
147 1/2+y,1/2+z,x
148 3/4+x,3/4+y,-z
149 1/2-z,3/4+x,1/4+y
150 3/4+y,1/2-z,1/4+x
151 3/4-z,x,3/4-y
152 1/4-y,3/4-z,1/2+x
153 y,3/4-z,3/4-x
154 1/4-x,y,1/4-z
155 3/4-z,1/4-x,1/2+y
156 x,1/4-y,1/4-z
157 1/2+y,1/2+x,z
158 1/2+z,1/2+y,x
159 1/2+x,1/2+z,y
160 3/4+y,3/4+x,-z
161 1/2-z,3/4+y,1/4+x
162 3/4+x,1/2-z,1/4+y
163 3/4-z,y,3/4-x
164 1/4-x,3/4-z,1/2+y
165 x,3/4-z,3/4-y
166 1/4-y,x,1/4-z
167 3/4-z,1/4-y,1/2+x
168 y,1/4-x,1/4-z
169 1/2-x,1/2-y,-z
170 1/2-z,1/2-x,-y
171 1/2-y,1/2-z,-x
172 1/4-x,1/4-y,z
173 1/2+z,1/4-x,3/4-y
174 1/4-y,1/2+z,3/4-x
175 1/4+z,-x,1/4+y
176 3/4+y,1/4+z,1/2-x
177 -y,1/4+z,1/4+x
178 3/4+x,-y,3/4+z
179 1/4+z,3/4+x,1/2-y
180 -x,3/4+y,3/4+z
181 1/2-y,1/2-x,-z
182 1/2-z,1/2-y,-x
183 1/2-x,1/2-z,-y
184 1/4-y,1/4-x,z
185 1/2+z,1/4-y,3/4-x
186 1/4-x,1/2+z,3/4-y
187 1/4+z,-y,1/4+x
188 3/4+x,1/4+z,1/2-y
189 -x,1/4+z,1/4+y
190 3/4+y,-x,3/4+z
191 1/4+z,3/4+y,1/2-x
192 -y,3/4+x,3/4+z

# 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_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Si Si 0.035885(29) 0.305148(25) 0.124250(27) 0.7000 Uiso 0.00863(8) 192
Al Al 0.035885(29) 0.305148(25) 0.124250(27) 0.3000 Uiso 0.00863(8) 192
O1 O 0.00000 0.35768(5) 0.14232(5) 1.0000 Uiso 0.01581(22) 96
O2 O 0.06766(6) 0.31992(8) 0.06766(6) 1.0000 Uiso 0.01581(22) 96
O3 O -0.00211(6) 0.25211(6) 0.11074(8) 1.0000 Uiso 0.01581(22) 96
O4 O 0.07778(6) 0.28694(9) 0.17222(6) 1.0000 Uiso 0.01581(22) 96
K(I) K 0.00000 0.00000 0.00000 0.3733(27) Uiso 0.02367(26) 16
Ow1 O 0.1511(7) 0.1511(7) 0.1511(7) 0.121(4) Uiso 0.0500 32
K(I'a) K 0.07192(11) 0.07192(11) 0.07192(11) 0.470(5) Uiso 0.02367(26) 32
K(I'b) K 0.0872(5) 0.0872(5) 0.0872(5) 0.121(4) Uiso 0.02367(26) 32
K(II) K 0.24986(3) 0.24986(3) 0.24986(3) 1.0000 Uiso 0.02367(26) 32

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
Al 57.6 6.4202 1.9002 1.5936 1.9646 3.0387 0.7426 31.5472 85.0886 1.1151 0.3449
https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py
0.013 0.012
https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py
K 56.883 8.2186 7.4398 1.0519 0.8659 12.7949 0.7748 213.187 41.6841 1.4228
0.367
https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py
0.057 0.062
https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py
O 387.874 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508
0.5804
https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py
0.000 0.001
https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py
Si 134.4 6.2915 3.0353 1.9891 1.541 2.4386 32.3337 0.6785 81.6937 1.1407 0.4151
https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py
0.017 0.016
https://raw.githubusercontent.com/AdvancedPhotonSource/GSAS-II/refs/heads/main/GSASII/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            96
_chemical_formula_sum            'Al0.6 K0.593 O4.04 Si1.4'
_chemical_formula_weight         143.32

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si O1 1.6455(12) 1_555 1_555 yes
Si O2 1.6562(11) 1_555 1_555 yes
Si O3 1.6578(12) 1_555 1_555 yes
Si O4 1.6482(13) 1_555 1_555 yes
Al O1 1.6455(11) 1_555 1_555 yes
Al O2 1.6562(8) 1_555 1_555 yes
Al O3 1.6578(10) 1_555 1_555 yes
Al O4 1.6482(11) 1_555 1_555 yes
K(I) O4 2.8872(12) 1_555 55_555 yes
K(I) O4 2.8872(12) 1_555 71_555 yes
K(I) O4 2.8872(12) 1_555 79_454 yes
K(I) O4 2.8872(12) 1_555 95_445 yes
K(I) O4 2.8872(12) 1_555 104_555 yes
K(I) O4 2.8872(12) 1_555 128_445 yes
K(I'a) O3 3.0974(20) 1_555 55_555 yes
K(I'a) O3 3.0974(21) 1_555 104_555 yes
K(I'a) O3 3.0974(21) 1_555 156_555 yes
K(I'a) O4 2.7164(22) 1_555 55_555 yes
K(I'a) O4 2.7164(22) 1_555 71_555 yes
K(I'a) O4 2.716(3) 1_555 104_555 yes
K(I'b) O4 3.1054(24) 1_555 55_555 yes
K(I'b) O4 3.1054(24) 1_555 71_555 yes
K(I'b) O4 3.105(12) 1_555 104_555 yes
K(I'b) Ow1 2.754(12) 1_555 1_555 yes
K(II) O2 2.9467(14) 1_555 59_555 yes
K(II) O2 2.9467(14) 1_555 67_555 yes
K(II) O2 2.9467(14) 1_555 105_555 yes
K(II) O3 2.7529(21) 1_555 59_555 yes
K(II) O3 2.7529(19) 1_555 105_555 yes
K(II) O3 2.7529(19) 1_555 154_555 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si O2 108.36(8) 1_555 1_555 1_555 yes
O1 Si O3 112.23(7) 1_555 1_555 1_555 yes
O2 Si O3 106.05(10) 1_555 1_555 1_555 yes
O1 Si O4 111.32(8) 1_555 1_555 1_555 yes
O2 Si O4 112.01(8) 1_555 1_555 1_555 yes
O3 Si O4 106.78(11) 1_555 1_555 1_555 yes
O1 Al O2 108.36(8) 1_555 1_555 1_555 yes
O1 Al O3 112.23(5) 1_555 1_555 1_555 yes
O2 Al O3 106.05(9) 1_555 1_555 1_555 yes
O1 Al O4 111.32(6) 1_555 1_555 1_555 yes
O2 Al O4 112.01(6) 1_555 1_555 1_555 yes
O3 Al O4 106.78(10) 1_555 1_555 1_555 yes
Si O1 Si 136.77(8) 1_555 1_555 87_555 yes
Si O2 Si 139.67(12) 1_555 1_555 14_555 yes
Si O3 Si 150.08(13) 1_555 1_555 184_555 yes
Si O4 Si 147.18(16) 1_555 1_555 67_555 yes
O4 K(I) O4 91.29(6) 55_555 1_555 95_445 yes
O4 K(I) O4 180 71_555 1_555 95_445 yes
O4 K(I) O4 88.71(6) 79_454 1_555 95_445 yes
O4 K(I) O4 88.71(6) 55_555 1_555 104_555 yes
O4 K(I) O4 88.71(7) 71_555 1_555 104_555 yes
O4 K(I) O4 91.29(6) 79_454 1_555 104_555 yes
O4 K(I) O4 91.29(7) 95_445 1_555 104_555 yes
O4 K(I) O4 91.29(6) 55_555 1_555 128_445 yes
O4 K(I) O4 91.29(7) 71_555 1_555 128_445 yes
O4 K(I) O4 88.71(6) 79_454 1_555 128_445 yes
O4 K(I) O4 88.71(7) 95_445 1_555 128_445 yes
O4 K(I) O4 180 104_555 1_555 128_445 yes
O4 K(I'a) O4 95.98(6) 55_555 1_555 71_555 yes
O4 K(I'a) O4 95.98(7) 55_555 1_555 104_555 yes
O4 K(I'a) O4 95.98(6) 71_555 1_555 104_555 yes
O4 K(I'b) O4 81.07(6) 55_555 1_555 71_555 yes
O4 K(I'b) O4 81.07(21) 55_555 1_555 104_555 yes
O4 K(I'b) O4 81.07(21) 71_555 1_555 104_555 yes
O4 K(I'b) Ow1 131.37(28) 55_555 1_555 1_555 yes
O4 K(I'b) Ow1 131.37(28) 71_555 1_555 1_555 yes
O4 K(I'b) Ow1 131.4(4) 104_555 1_555 1_555 yes
O2 K(II) O2 110.46(4) 59_555 1_555 67_555 yes
O2 K(II) O2 110.46(4) 59_555 1_555 105_555 yes
O2 K(II) O2 110.46(6) 67_555 1_555 105_555 yes
O3 K(II) O3 92.31(4) 59_555 1_555 105_555 yes
O3 K(II) O3 92.31(4) 59_555 1_555 154_555 yes
O3 K(II) O3 92.308(31) 105_555 1_555 154_555 yes

# Difference density results
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.146
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    85.657, -0.690, -4.013, 0.547, -0.901, 0.001, 

;
_diffrn_radiation_wavelength     0.35442
_refine_ls_R_F_factor            0.05735
_refine_ls_R_Fsqd_factor         0.06627
_pd_proc_ls_prof_R_factor        0.04360
_pd_proc_ls_prof_wR_factor       0.04029
_gsas_proc_ls_prof_R_B_factor    0.07876
_gsas_proc_ls_prof_wR_B_factor   0.09355
_pd_proc_ls_prof_wR_expected     0.00989
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.0100
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 28 terms:
    287.014, -15.121, 1638.293, -34066.007, 60450.601, 862609.607, 
    -2.337591944e6, -9.234318227e6, 3.0379324834e7, 5.2640963083e7, 
    -2.12454852296e8, -1.68194647958e8, 9.16960973054e8, 2.64549132652e8, 
    -2.600072050247e9, 3.8919788824e7, 4.989464348049e9, -1.060125947363e9, 
    -6.528608764419e9, 2.271887526564e9, 5.743664027614e9, -2.553746143705e9, 
    -3.252268195985e9, 1.676573806375e9, 1.071284837545e9, -6.09147110898e8, 
    -1.56074281908e8, 9.5048444853e7, 
  Background peak parameters: pos, int, sig, gam:
    4.867, 121635.969, 4856.144, 0.100, 
    13.476, 10614.374, 5071.508, 0.100, 
;
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             2744
_reflns_limit_h_min              1
_reflns_limit_h_max              48
_reflns_limit_k_min              0
_reflns_limit_k_max              33
_reflns_limit_l_min              0
_reflns_limit_l_max              27
_reflns_d_resolution_low         14.365
_reflns_d_resolution_high        0.518

# POWDER DATA TABLE
_pd_meas_2theta_range_min        0.00150
_pd_meas_2theta_range_max        52.04250
_pd_meas_2theta_range_inc        0.00150
_pd_proc_2theta_range_min        0.00040
_pd_proc_2theta_range_max        52.04140
_pd_proc_2theta_range_inc        0.00150
_pd_proc_number_of_points        34695

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
18.4354 0 -0 0
56.4427 0 -0 0
85.4558 0 -0 0
99.4513 0 -0 0
37.8672 0 -0 0
51.1151 0 -0 0
59.378 0 -0 0
58.4748 0 -0 0
40.2057 0 -0 0
34.718 0 -0 0
45.9707 0 -0 0
72.9355 0 -0 0
62.2396 0 -0 0
39.7245 0 -0 0
0 0 -0 0
59.0257 0 -0 0
6.9496 0 -0 0
48.4848 0 -0 0
25.3666 0 -0 0
50.7292 0 -0 0
59.1536 0 -0 0
71.7195 0 -0 0
53.7117 0 -0 0
55.912 0 -0 0
50.3265 0 -0 0
15.3937 0 -0 0
51.6979 0 -0 0
96.3764 0 -0 0
81.0236 0 -0 0
0 0 -0 0
61.1329 0 -0 0
87.6798 0 -0 0
36.7328 0 -0 0
57.3777 0 -0 0
97.2417 0 -0 0
95.2089 0 -0 0
91.1731 0 -0 0
58.8302 0 -0 0
88.6278 0 -0 0
47.5127 0 -0 0
26.7134 0 -0 0
70.2346 0 -0 0
47.0167 0 -0 0
35.8727 0 -0 0
66.9713 0 0 0
33.7049 0 0 0
48.9131 0 0 0
70.2694 0 0 0
60.6206 0 0 0
33.6778 0 0 0
75.7929 0 0 0
73.6018 0 0 0
67.075 0 0 0
25.7139 0 0 0
53.6526 0 0 0
17.9142 0 0 0
42.807 0 0 0
54.3538 0 0 0
39.3502 0 0 0
22.6598 0 0 0
44.9976 0 0 0
33.996 0 0 0
33.2509 0 0 0
70.0951 0 0 0
73.8062 0 0 0
84.0343 0 0 0
39.046 0 0 0
30.62 0 0 0
55.1976 0 0 0
33.1882 0 0 0
68.097 0 0 0
76.3792 0 0 0
50.0158 0 0 0
51.8956 0 0 0
37.4275 0 0 0
58.9133 0 0 0
60.0163 0 0 0
36.1561 0 0 0
30.4229 0 0 0
47.5843 0 0 0
53.5929 0 0 0
30.4592 0 0 0
43.643 0 0 0
37.29 0 0 0
42.3975 0 0 0
47.6321 0 0 0
31.7733 0 0 0
34.6182 0 0 0
47.372 0 0 0
57.5265 0 0 0
54.2371 0 0 0
31.1158 0 0 0
37.8143 0 0 0
31.9318 0 0 0
38.8519 0 0 0
13.5163 0 0 0
48.9991 0 0 0
72.8336 0 0 0
49.1099 0 0 0
66.3236 0 0 0
65.8467 0 0 0
63.8666 0 0 0
81.5221 0 0 0
83.0165 0 0 0
59.9537 0 0 0
40.6505 0 0 0
40.5035 0 0 0
47.4476 0 0 0
86.8369 0 0 0
49.3859 0 0 0
59.0516 0 0 0
55.3463 0 0 0
46.0663 0 0 0
58.3778 0 0 0
64.5168 0 0 0
53.4203 0 0 0
54.8223 0 0 0
43.1511 0 0 0
54.0149 0 0 0
57.5819 0 0 0
36.0326 0 0 0
75.4059 0 0 0
50.3858 0 0 0
46.7194 0 0 0
58.0331 0 0 0
39.1268 0 0 0
65.1419 0 0 0
32.7449 0 0 0
65.3274 0 0 0
49.5733 0 0 0
54.5271 0 0 0
54.4865 0 0 0
69.6563 0 0 0
70.8669 0 0 0
68.0175 0 0 0
72.9343 0 0 0
54.7901 0 0 0
70.8334 0 0 0
74.1145 0 0 0
46.56 0 0 0
88.6334 0 0 0
71.9259 0 0 0
81.0473 0 0 0
69.4582 0 0 0
66.6677 0 0 0
92.8731 0 0 0
53.5207 0 0 0
75.6395 0 0 0
61.0271 0 0 0
75.9846 0 0 0
47.1266 0 0 0
50.2222 0 0 0
72.7661 0 0 0
68.3911 0 0 0
75.358 0 0 0
75.7315 0 0 0
58.5233 0 0 0
92.2888 0 0 0
91.7088 0 0 0
89.0696 0 0 0
106.0995 0 0 0
95.8876 0 0 0
79.1812 0 0 0
73.0227 0 0 0
68.3811 0 0 0
71.2077 0 0 0
76.8051 0 0 0
106.7359 0 0 0
53.759 0 0 0
70.7983 0 0 0
77.4963 0 0 0
104.4952 0 0 0
96.1274 0 0 0
92.1199 0 0 0
68.0411 0 0 0
99.7368 0 0 0
92.3728 0 0 0
82.9799 0 0 0
87.5286 0 0 0
74.6048 0 0 0
95.126 0 0 0
82.6017 0 0 0
92.1098 0 0 0
111.1223 0 0 0
102.7606 0 0 0
85.1203 0 0 0
95.353 0 0 0
107.7909 0 0 0
90.8636 0 0 0
120.4307 0 0 0
103.6762 0 0 0
113.4276 0 0 0
111.8229 0 0 0
84.842 0 0 0
100.1667 0 0 0
86.1985 0 0 0
101.624 0 0 0
93.8779 0 0 0
118.0053 0 0 0
93.1811 0 0 0
99.8014 0 0 0
118.5771 0 0 0
127.1485 0 0 0
87.5266 0 0 0
99.2548 0 0 0
120.9129 0 0 0
105.5747 0 0 0
124.7014 0 0 0
114.7586 0 0 0
126.6241 0 0 0
140.8733 0 0 0
110.2395 0 0 0
108.1536 0 0 0
109.9908 0 0 0
136.7406 0 0 0
105.5217 0 0 0
122.4539 0 0 0
133.5747 0 0 0
137.1009 0 0 0
159.6597 0 0 0
135.3828 0 0 0
140.1192 0 0 0
148.6519 0 0 0
95.7674 0 0 0
95.6807 0 0 0
139.2774 0 0 0
141.4215 0 0 0
134.7633 0 0 0
178.1834 0 0 0
133.2618 0 0 0
132.6586 0 0 0
129.7013 0 0 0
119.9324 0 0 0
124.3701 0 0 0
139.9957 0 0 0
132.5661 0 0 0
144.3892 0 0 0
136.6764 0 0 0
116.0575 0 0 0
125.2623 0 0 0
143.4874 0 0 0
121.8631 0 0 0
175.6257 0 0 0
150.4975 0 0 0
133.0107 0 0 0
129.2376 0 0 0
146.482 0 0 0
158.0346 0 0 0
159.2642 0 0 0
152.419 0 0 0
130.4665 0 0 0
145.5652 0 0 0
135.5669 0 0 0
155.0164 0 0 0
162.6805 0 0 0
122.2488 0 0 0
154.8295 0 0 0
136.0313 0 0 0
192.7141 0 0 0
177.2354 0 0 0
145.1001 0 0 0
151.8823 0 0 0
158.1375 0 0 0
127.7723 0 0 0
152.7465 0 0 0
153.4303 0 0 0
165.006 0 0 0
173.952 0 0 0
178.828 0 0 0
161.7222 0 0 0
146.4346 0 0 0
200.9325 0 0 0
174.5762 0 0 0
161.3881 0 0 0
165.8403 0 0 0
144.6044 0 0 0
140.0611 0 0 0
155.3024 0 0 0
155.8019 0 0 0
168.9266 0 0 0
174.0577 0 0 0
162.4516 0 0 0
209.7396 0 0 0
186.9943 0 0 0
197.9451 0 0 0
176.5856 0 0 0
169.6961 0 0 0
158.8723 0 0 0
158.911 0 0 0
177.4834 0 0 0
187.9418 0 0 0
168.1031 0 0 0
206.9867 0 0 0
183.5259 0 0 0
167.2238 0 0 0
161.0697 0 0 0
177.5777 0 0 0
212.8119 0 0 0
217.1399 0 0 0
197.8829 0 0 0
203.3587 0 0 0
181.8425 0 0 0
203.5018 0 0 0
176.731 0 0 0
208.2225 0 0 0
221.0573 0 0 0
188.5643 0 0 0
170.8282 0 0 0
190.223 0 0 0
189.7621 0 0 0
178.4224 0 0 0
188.5623 0 0 0
155.6228 0 0 0
198.8004 0 0 0
193.4595 0 0 0
188.6635 0 0 0
196.7063 0 0 0
223.845 0 0 0
196.7745 0 0 0
204.5592 0 0 0
181.2472 0 0 0
196.6728 0 0 0
180.5341 0 0 0
204.3259 0 0 0
204.2471 0 0 0
198.7675 0 0 0
192.2388 0 0 0
198.2507 0 0 0
235.8999 0 0 0
201.6301 0 0 0
223.178 0 0 0
211.0317 0 0 0
215.186 0 0 0
165.0786 127.5377 127.5377 0.0059269
190.1351 129.7338 129.7338 0.0048716
224.4201 131.9208 131.9208 0.0038007
201.6372 134.0988 134.0988 0.0049503
239.5272 136.2678 136.2678 0.0035945
225.5807 138.4279 138.4279 0.0041936
201.416 140.5791 140.5791 0.0048083
224.254 142.7214 142.7214 0.0041337
182.9136 144.8549 144.8549 0.0054142
240.9365 146.9796 146.9796 0.0035134
209.556 149.0956 149.0956 0.0040271
218.0095 151.2029 151.2029 0.0038346
229.7054 153.3014 153.3014 0.0036232
190.543 155.3914 155.3914 0.0047343
193.4616 157.4727 157.4727 0.0049716
226.8468 159.5454 159.5454 0.0036281
194.6009 161.6096 161.6096 0.0045377
220.6166 163.6653 163.6653 0.0042025
194.0059 165.7125 165.7125 0.0056878
235.4515 167.7513 167.7513 0.0036603
224.1197 169.7817 169.7817 0.0036531
246.6542 171.8037 171.8037 0.0033657
241.5691 173.8174 173.8174 0.0034554
210.9297 175.8228 175.8228 0.0043588
213.6558 177.8199 177.8199 0.0046378
213.5859 179.8087 179.8087 0.0039419
207.4678 181.7894 181.7894 0.0051274
211.8379 183.7619 183.7619 0.0044301
223.6637 185.7262 185.7262 0.0038302
206.5906 187.6825 187.6825 0.0052123
242.6654 189.6307 189.6307 0.0036495
214.6948 191.5708 191.5708 0.0047368
208.3085 193.5029 193.5029 0.0053852
223.2069 195.4271 195.4271 0.0044343
205.4823 197.3433 197.3433 0.0061185
231.7199 199.2515 199.2515 0.0038942
212.1847 201.1519 201.1519 0.005039
197.3311 203.0445 203.0445 0.0058473
243.6173 204.9292 204.9292 0.0038602
229.2638 206.8061 206.8061 0.0040875
230.3608 208.6753 208.6753 0.0041959
215.3854 210.5368 210.5368 0.0044154
252.5504 212.3905 212.3905 0.0038877
223.3561 214.2366 214.2366 0.0046997
235.8612 216.075 216.075 0.0043743
214.0442 217.9059 217.9059 0.005172
234.7881 219.7291 219.7291 0.0041452
231.3703 221.5448 221.5448 0.0042987
203.5521 223.353 223.353 0.0058351
251.8136 225.1537 225.1537 0.0043761
260.2569 226.9469 226.9469 0.0037436
224.1324 228.7327 228.7327 0.0046967
236.2804 230.5111 230.5111 0.0041576
226.4918 232.2821 232.2821 0.0045991
253.4966 234.0458 234.0458 0.0040912
245.1247 235.8021 235.8021 0.0039305
252.6653 237.5512 237.5512 0.0041252
241.8585 239.293 239.293 0.0039908
241.5203 241.0275 241.0275 0.0045124
258.0215 242.7549 242.7549 0.0040759
236.6945 244.475 244.475 0.0045638
246.7834 246.1881 246.1881 0.0043999
248.5104 247.894 247.894 0.0040879
255.8144 249.5928 249.5928 0.0037372
261.0784 251.2845 251.2845 0.003677
238.7485 252.9692 252.9692 0.004673
279.0704 254.6469 254.6469 0.0035716
255.0277 256.3175 256.3175 0.0040999
231.1094 257.9813 257.9813 0.004982
213.261 259.638 259.638 0.0054754
258.6502 261.2879 261.2879 0.0038258
256.5224 262.9309 262.9309 0.0039533
253.3716 264.567 264.567 0.0038192
232.0901 266.1963 266.1963 0.0047739
262.2356 267.8188 267.8188 0.0039574
277.106 269.4345 269.4345 0.003764
281.7317 271.0435 271.0435 0.0035154
237.1265 272.6457 272.6457 0.0041847
254.5966 274.2412 274.2412 0.0041651
258.6334 275.8301 275.8301 0.0042489
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2135.2433 2013.4492 1182.4935 0.0041224
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2130.2131 2063.1597 1179.9335 0.0041357
1939.4799 1876.8095 1179.4142 0.0045687
1784.7972 1723.3882 1178.893 0.0049792
1671.8928 1606.4478 1178.3692 0.0053418
1591.756 1519.545 1177.8431 0.0056175
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1471.0525 1351.4846 1122.0012 0.0064207
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1938.1638 1705.1697 1113.46 0.0047887
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4780.3447 4009.3763 1105.4457 0.0019576
5566.4703 4711.4164 1104.7087 0.0016795
6614.9115 5654.8964 1103.9702 0.0014086
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4555.54 4696.3485 1095.0088 0.002122
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2524.7068 2400.0177 1071.8624 0.0039209
2934.9279 2727.2339 1071.0744 0.0033683
3537.1355 3142.897 1070.2858 0.0027879
4251.9638 3604.0327 1069.4961 0.0023195
4826.3565 3976.3685 1068.7056 0.0020395
5018.5626 4072.0628 1067.9139 0.0019549
4687.0437 3827.2423 1067.1212 0.002093
3973.6432 3381.6772 1066.3281 0.0024586
3241.6455 2915.9248 1065.5337 0.0030009
2631.7463 2522.5274 1064.7387 0.0036926
2183.3293 2218.1695 1063.9425 0.0044305
1929.6758 1989.9896 1063.1458 0.00498
1748.5521 1819.3528 1062.3479 0.0054772
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1105.7787 1099.0781 1036.4177 0.0089444
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1041.9747 1058.5328 1021.5576 0.0095392
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#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_exptl_crystal_recrystallization_method 
'hydrothermal synthesis and cations exchange'
