
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2020 1.3.40'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

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

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al1.6 H0 Na1.6 O9.6 Si2.4'
_chemical_formula_weight                 301
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'F d d 2'
_symmetry_space_group_name_Hall          'F -2xuvw;-2yuvw;2z'
_symmetry_Int_Tables_number              43

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z
 3   x+1/4,-y+1/4,z+1/4
 4   -x+1/4,y+1/4,z+1/4
 5   x,y+1/2,z+1/2
 6   -x,-y+1/2,z+1/2
 7   x+1/4,-y+3/4,z+3/4
 8   -x+1/4,y+3/4,z+3/4
 9   x+1/2,y,z+1/2
 10  -x+1/2,-y,z+1/2
 11  x+3/4,-y+1/4,z+3/4
 12  -x+3/4,y+1/4,z+3/4
 13  x+1/2,y+1/2,z
 14  -x+1/2,-y+1/2,z
 15  x+3/4,-y+3/4,z+1/4
 16  -x+3/4,y+3/4,z+1/4

_cell_length_a                           18.8278
_cell_length_b                           18.667
_cell_length_c                           6.6414
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             2334.177

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                    10

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.141
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1488

_exptl_absorpt_coefficient_mu            0
_exptl_crystal_description               ?
_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             0.0335
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3636
_diffrn_reflns_theta_min                 0.16
_diffrn_reflns_theta_max                 1.28
_diffrn_reflns_theta_full                1.28
_diffrn_measured_fraction_theta_max      0.85
_diffrn_measured_fraction_theta_full     0.85
_diffrn_reflns_av_R_equivalents          0.1755
_diffrn_reflns_av_unetI/netI             0.1779
_diffrn_reflns_limit_h_min               -24
_diffrn_reflns_limit_h_max               24
_diffrn_reflns_limit_k_min               -23
_diffrn_reflns_limit_k_max               23
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               8
_diffrn_reflns_reduction_process         ?

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

_diffrn_radiation_probe                  electron

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     1281
_reflns_number_gt                        911
_reflns_threshold_expression             'I>3\s(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.1657
_refine_ls_wR_factor_gt                  0.2937
_refine_ls_R_factor_all                  0.1972
_refine_ls_wR_factor_ref                 0.2994
_refine_ls_goodness_of_fit_ref           3.1547
_refine_ls_goodness_of_fit_gt            3.6712
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1281
_refine_ls_number_parameters             40
_refine_ls_number_restraints             0
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(\s^2^(I)+0.0004I^2^)'
_refine_ls_hydrogen_treatment            'constr'
_refine_ls_shift/su_max                  0.0351
_refine_ls_shift/su_mean                 0.0117
_refine_diff_density_max                 0.24
_refine_diff_density_min                 -0.27
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               960(90)
_refine_ls_extinction_expression         ?
_refine_ls_abs_structure_details
;  617 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_source
 Al  International_Tables_Vol_C
 H   International_Tables_Vol_C
 Na  International_Tables_Vol_C
 O   International_Tables_Vol_C
 Si  International_Tables_Vol_C

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

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

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

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

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

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

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


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Si1 Si 0.5 0 -0.380(6) Uiso 0.0070(14) 8 1 d . . .
  Si2 Si 0.5380(2) -0.0976(3) 0.000(6) Uiso 0.0136(11) 16 1 d . . .
  Al1 Al 0.5957(2) 0.5359(3) 0.737(6) Uiso 0.0051(9) 16 1 d . . .
  O1 O 0.4651(4) -0.1004(5) 0.123(6) Uiso 0.0180(17) 16 1 d . . .
  O2 O 0.5214(4) -0.0698(5) -0.233(6) Uiso 0.0137(15) 16 1 d . . .
  O3 O 0.5676(3) -0.1832(4) -0.013(6) Uiso 0.0117(12) 16 1 d . . .
  O4 O 0.5708(4) 0.0232(4) -0.525(6) Uiso 0.0144(13) 16 1 d . . .
  Na1 Na 0.7187(3) 0.4691(4) 0.495(6) Uiso 0.0178(12) 16 1 d . . .
  O5 O 0.5942(4) -0.0464(5) 0.116(6) Uiso 0.0138(13) 16 1 d . . .
  O6 O 0.5558(4) -0.1934(4) -0.517(6) Uiso 0.0183(15) 16 1 d . . .

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

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

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

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

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


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

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Al1 Si1 . . 3.22(5) ?
  Al1 Si1 . 2_655 3.22(5) ?
  Al1 Al2 . 5_543 3.18(5) ?
  Al1 Al2 . 6_653 3.18(5) ?
  Al1 O2 . . 1.71(4) ?
  Al1 O2 . 2_655 1.71(4) ?
  Al1 O4 . . 1.71(4) ?
  Al1 O4 . 2_655 1.71(4) ?
  Al1 Na1 . 5_544 4.84(3) ?
  Al1 Na1 . 6_654 4.84(3) ?
  Al1 Na1 . 11_453 4.82(3) ?
  Al1 Na1 . 8_643 4.82(3) ?
  Si1 Al2 . 5_544 3.13(3) ?
  Si1 Al2 . 6_654 3.17(3) ?
  Si1 Al2 . 4_644 3.075(8) ?
  Si1 O1 . . 1.59(3) ?
  Si1 O2 . . 1.66(6) ?
  Si1 O3 . . 1.683(12) ?
  Si1 Na1 . 5_544 3.605(10) ?
  Si1 Na1 . 11_454 3.05(3) ?
  Si1 Na1 . 4_644 3.86(3) ?
  Si1 O5 . . 1.59(3) ?
  Al2 Al2 . 2_665 3.839(5) ?
  Al2 O1 . 6_655 1.83(3) ?
  Al2 O3 . 8_655 1.732(8) ?
  Al2 O4 . 5_556 1.65(6) ?
  Al2 Na1 . . 3.11(3) ?
  Al2 Na1 . 10_665 3.89(3) ?
  Al2 Na1 . 4_655 3.599(10) ?
  Al2 O5 . 5_555 1.75(3) ?
  O1 Na1 . 11_454 2.31(3) ?
  O3 Na1 . 11_454 2.64(4) ?
  O3 Na1 . 4_644 2.54(4) ?
  Na1 Na1 . 10_664 3.72(6) ?
  Na1 Na1 . 10_665 3.72(6) ?
  Na1 O5 . 5_555 2.50(2) ?
  Na1 O6 . 3_556 2.41(4) ?
  Na1 O6 . 8_655 2.45(5) ?

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
 ? ? ? ? ? ? ? ?

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
 ? ? ? ? ? ? ? ? ? ? ?

