B-IncStrDB

#\#CIF_1.1
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
#                                                                              #
#   Please note that the structure of the CIF file may differ from the one     #
#   deposited, as it may have been modified to comply with the standard. The   #
#   file has been validated against official dictionaries as well as local     #
#   dictionaries including non-standard data names used by SHELXL (Sheldrick,  #
#   G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. #
#   and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352).                   #
#                                                                              #
#   For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es  #
#                                                                              #
################################################################################
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2020 1.3.47'

# 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 B'
_journal_year                            2026
_journal_volume                          82
_journal_issue                           3
_journal_page_first                      344
_journal_page_last                       351
_journal_paper_doi                       https://doi.org/10.1107/S205252062600449X
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name                "Komatsu, Kazuki"
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section B'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; Incommensurate structure of AlPO~4~-5 and its stability
;

loop_
 _publ_author_name
 _publ_author_address
'Komatsu, Kazuki'
;Geochemical Research Center,
Graduate School of Science,
The University of Tokyo, 
Hongo 7-3-1, Bunkyo-ku, Tokyo,
113-0033,
Japan
;

'Ikeda, Takuji'
;Research Institute for Chemical Process Technology,
National Institute of Advanced Industrial and Science and Technology,
4-2-1 Nigatake, Miyagino-ku, Sendai, Miyagi,
983-8551,
Japan
;

'Kodaira, Tetsuya'
;Research Institute for Chemical Process Technology,
National Institute of Advanced Industrial and Science and Technology,
1-1-1 Higashi, Tsukuba, Ibaraki,
305-8565,
Japan
;
#=======================================================================

# 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 O4 P1'
_chemical_formula_weight                 122
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

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

# 6. CRYSTAL DATA

_space_group_crystal_system              hexagonal
_space_group_ssg_name                    'P6(00\g)h'

loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4
 2   -x2,x1-x2,x3,x4+1/3
 3   -x1+x2,-x1,x3,x4+2/3
 4   -x1,-x2,x3,x4+1/2
 5   x2,-x1+x2,x3,x4+5/6
 6   x1-x2,x1,x3,x4+1/6

_cell_length_a                           13.76570(17)
_cell_length_b                           13.76570(17)
_cell_length_c                           8.37040(12)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             1373.64(3)

_cell_modulation_dimension               1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  0.000000  0.000000  0.367100
_cell_formula_units_Z                    12

_cell_measurement_reflns_used            17280
_cell_measurement_theta_min              2.94
_cell_measurement_theta_max              26.33
_cell_measurement_temperature            295
_cell_special_details                    ?

_exptl_crystal_type_of_structure         mod

_exptl_crystal_density_diffrn            1.7691
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     720

_exptl_absorpt_coefficient_mu            0.672
_exptl_crystal_description               ?
_exptl_crystal_size_max                  0.10
_exptl_crystal_size_mid                  0.08
_exptl_crystal_size_min                  0.07
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.103a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min          0.81
_exptl_absorpt_correction_T_max          1
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              295
_diffrn_source                           'Rotating-anode X-ray tube'
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          'mirror'
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'ROD, SynergyCustom system, HyPix'
_diffrn_detector                         'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean         10.0000
_diffrn_measurement_method               '\w scans'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    103791
_diffrn_reflns_theta_min                 1.71
_diffrn_reflns_theta_max                 26.37
_diffrn_reflns_theta_full                26.37
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0565
_diffrn_reflns_av_unetI/netI             0.0066
_diffrn_reflns_limit_h_min               -17
_diffrn_reflns_limit_h_max               17
_diffrn_reflns_limit_k_min               -17
_diffrn_reflns_limit_k_max               17
_diffrn_reflns_limit_l_min               -10
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_limit_index_m_1_min       -2
_diffrn_reflns_limit_index_m_1_max       2
_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                     8733
_reflns_number_gt                        8597
_reflns_threshold_expression             'I>3\s(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0824
_refine_ls_wR_factor_gt                  0.2203
_refine_ls_R_factor_all                  0.0835
_refine_ls_wR_factor_ref                 0.2207
_refine_ls_goodness_of_fit_ref           7.4888
_refine_ls_goodness_of_fit_gt            7.5361
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 8733
_refine_ls_number_parameters             252
_refine_ls_number_restraints             0
_refine_ls_number_constraints            2
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0199
_refine_ls_shift/su_mean                 0.0023
_refine_diff_density_max                 0.66
_refine_diff_density_min                 -0.67
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_extinction_expression         ?
_refine_ls_abs_structure_details
;  0 of Friedel pairs used in the refinement
;
_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'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P    0.1023  0.0942
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro system (CCD 44.103a 64-bit (release 31-03-2025))'
_computing_cell_refinement
 'CrysAlisPro 1.171.44.103a (Rigaku OD, 2025)'
_computing_data_reduction
 'CrysAlisPro 1.171.44.103a (Rigaku OD, 2025)'
_computing_structure_solution
;
Jana2020 version 1.3.47 (Petricek, V., Dusek, M. & Palatinus L. (2023). Z. Kristallogr. 238(7-8), 271-282.)

Superflip (Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.)
;
_computing_structure_refinement
 'Jana2020 version 1.3.47 (Petricek, V., Dusek, M. & Palatinus L. (2023). Z. Kristallogr. 238(7-8), 271-282.)'
_computing_molecular_graphics
;
Jana2020 version 1.3.47 (Petricek, V., Dusek, M. & Palatinus L. (2023). Z. Kristallogr. 238(7-8), 271-282.)

VESTA3 (Momma, K., Izumi, F. (2011). J. Appl. Crystallogr. 44(6), 1272-1276.) 
;
_computing_publication_material          ?

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

# 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
  P1 P 0.45425(7) 0.33235(7) 0.92319(11) Uani 0.0221(4) 6 1 d
  P2 P 0.33328(7) 0.45551(7) 0.42294(11) Uani 0.0217(4) 6 1 d
  Al1 Al 0.33220(7) 0.45424(7) 0.79830(11) Uani 0.0123(4) 6 1 d
  Al2 Al 0.45537(7) 0.33311(7) 0.29851(11) Uani 0.0119(4) 6 1 d
  O1 O 0.42184(18) 0.2104(2) 0.8603(4) Uani 0.0353(11) 6 1 d
  O7 O 0.2102(2) 0.42125(17) 0.3610(4) Uani 0.0336(11) 6 1 d
  O4 O 0.3630(2) 0.3636(2) 0.8602(4) Uani 0.0375(11) 6 1 d
  O6 O 0.4230(3) 0.5794(3) 0.3619(4) Uani 0.0390(12) 6 1 d
  O3 O 0.5779(3) 0.4238(3) 0.8613(4) Uani 0.0405(12) 6 1 d
  O8 O 0.3688(2) 0.3682(2) 0.3618(4) Uani 0.0397(12) 6 1 d
  O5 O 0.3333(2) 0.4553(2) 0.6121(4) Uani 0.0471(14) 6 1 d
  O2 O 0.4551(2) 0.3335(2) 1.1129(4) Uani 0.0477(14) 6 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
 P1 P 0.0222(5) 0.0184(4) 0.0268(6) 0.0109(4) 0.0019(3) 0.0015(3)
 P2 P 0.0194(5) 0.0225(5) 0.0265(6) 0.0130(4) 0.0010(3) 0.0011(3)
 Al1 Al 0.0100(4) 0.0141(4) 0.0136(5) 0.0067(4) -0.0021(3) -0.0021(3)
 Al2 Al 0.0139(5) 0.0116(4) 0.0131(5) 0.0087(4) -0.0007(3) -0.0008(3)
 O1 O 0.0296(13) 0.0223(13) 0.0556(15) 0.0143(12) -0.0002(13) -0.0017(11)
 O7 O 0.0241(13) 0.0259(12) 0.0505(15) 0.0122(12) -0.0013(12) 0.0001(13)
 O4 O 0.0362(15) 0.0363(15) 0.0463(13) 0.0229(12) -0.0022(13) 0.0001(13)
 O6 O 0.0387(16) 0.0364(16) 0.0485(14) 0.0238(12) 0.0061(12) 0.0047(12)
 O3 O 0.0362(15) 0.0377(16) 0.0517(15) 0.0216(12) 0.0063(12) 0.0068(12)
 O8 O 0.0355(15) 0.0351(15) 0.0519(15) 0.0202(12) 0.0028(13) -0.0055(13)
 O5 O 0.0500(18) 0.0547(18) 0.0385(17) 0.0275(15) -0.0041(13) 0.0012(13)
 O2 O 0.0511(18) 0.0500(18) 0.0417(18) 0.0250(15) -0.0008(14) 0.0040(13)

loop_
 _atom_site_Fourier_wave_vector_seq_id
 _atom_site_Fourier_wave_vector_q1_coeff
    1    1
    2    2

loop_
 _atom_site_displace_Fourier_id
 _atom_site_displace_Fourier_atom_site_label
 _atom_site_displace_Fourier_axis
 _atom_site_displace_Fourier_wave_vector_seq_id
 1  P1   x  1
 2  P1   y  1
 3  P1   z  1
 4  P1   x  2
 5  P1   y  2
 6  P1   z  2
 7  P2   x  1
 8  P2   y  1
 9  P2   z  1
 10 P2   x  2
 11 P2   y  2
 12 P2   z  2
 13 Al1  x  1
 14 Al1  y  1
 15 Al1  z  1
 16 Al1  x  2
 17 Al1  y  2
 18 Al1  z  2
 19 Al2  x  1
 20 Al2  y  1
 21 Al2  z  1
 22 Al2  x  2
 23 Al2  y  2
 24 Al2  z  2
 25 O1   x  1
 26 O1   y  1
 27 O1   z  1
 28 O1   x  2
 29 O1   y  2
 30 O1   z  2
 31 O7   x  1
 32 O7   y  1
 33 O7   z  1
 34 O7   x  2
 35 O7   y  2
 36 O7   z  2
 37 O4   x  1
 38 O4   y  1
 39 O4   z  1
 40 O4   x  2
 41 O4   y  2
 42 O4   z  2
 43 O6   x  1
 44 O6   y  1
 45 O6   z  1
 46 O6   x  2
 47 O6   y  2
 48 O6   z  2
 49 O3   x  1
 50 O3   y  1
 51 O3   z  1
 52 O3   x  2
 53 O3   y  2
 54 O3   z  2
 55 O8   x  1
 56 O8   y  1
 57 O8   z  1
 58 O8   x  2
 59 O8   y  2
 60 O8   z  2
 61 O5   x  1
 62 O5   y  1
 63 O5   z  1
 64 O5   x  2
 65 O5   y  2
 66 O5   z  2
 67 O2   x  1
 68 O2   y  1
 69 O2   z  1
 70 O2   x  2
 71 O2   y  2
 72 O2   z  2

loop_
 _atom_site_displace_Fourier_param_id
 _atom_site_displace_Fourier_param_cos
 _atom_site_displace_Fourier_param_sin
 1   0                0.02345(11)
 2  -0.00514(8)       0.01465(10)
 3   0.02805(18)     -0.0186(2)
 4   0.00101(10)     -0.00047(10)
 5   0.00063(9)      -0.00105(9)
 6  -0.00274(15)      0.00108(15)
 7  -0.00073(11)      0.01479(10)
 8  -0.00063(11)      0.01429(10)
 9   0.03211(15)      0.0075(2)
 10  0.00195(9)       0.00006(9)
 11  0.00153(9)      -0.00083(9)
 12  0.00194(14)     -0.00052(15)
 13 -0.00319(11)      0.01541(10)
 14 -0.01207(12)      0.02034(11)
 15  0.0149(2)        0.03042(16)
 16 -0.00063(9)       0.00089(9)
 17  0.00006(11)      0.00100(10)
 18  0.00028(16)      0.00267(14)
 19 -0.00672(10)      0.01273(10)
 20 -0.00693(11)      0.01331(10)
 21  0.03161(15)      0.0100(2)
 22  0.00002(9)       0.00175(10)
 23  0.00103(9)       0.00173(9)
 24 -0.00057(15)     -0.00218(14)
 25  0.0039(3)        0.0157(3)
 26 -0.0118(3)        0.0117(3)
 27  0.0622(4)       -0.0171(6)
 28  0.0014(3)       -0.0008(3)
 29  0.0011(3)        0.0004(2)
 30 -0.0020(6)       -0.0030(4)
 31  0.0029(3)        0.0089(3)
 32 -0.0056(3)        0.0058(3)
 33  0.0220(5)        0.0206(5)
 34  0.0009(2)       -0.0017(2)
 35  0.0001(3)       -0.0035(2)
 36  0.0043(3)       -0.0001(5)
 37  0.0039(3)        0.0149(3)
 38 -0.0102(3)        0.0106(3)
 39 -0.0008(4)       -0.0016(5)
 40  0.0004(2)       -0.0011(2)
 41 -0.0010(2)        0.0013(2)
 42 -0.0035(4)        0.0056(3)
 43  0.0031(4)        0.0078(3)
 44 -0.0055(3)        0.0060(3)
 45  0.0102(5)       -0.0330(4)
 46  0.0019(3)       -0.0036(2)
 47  0.0023(3)       -0.0031(2)
 48  0.0026(4)       -0.0051(4)
 49  0.0035(3)        0.0158(3)
 50 -0.0109(3)        0.0116(3)
 51  0.0160(6)       -0.0521(4)
 52  0.0017(3)       -0.0016(3)
 53  0.0007(3)       -0.0022(3)
 54 -0.0006(5)        0.0008(4)
 55  0.0015(3)        0.0086(3)
 56 -0.0071(3)        0.0069(3)
 57  0.0726(4)        0.0197(7)
 58  0.0018(3)        0.0015(3)
 59  0.0026(3)        0.0007(3)
 60 -0.0025(6)        0.0021(5)
 61 -0.0225(4)        0.0291(3)
 62 -0.0022(4)        0.0476(3)
 63  0.0266(5)        0.0209(5)
 64  0.0001(4)        0.0044(3)
 65 -0.0018(4)        0.0010(4)
 66  0.0034(5)        0.0009(5)
 67 -0.0222(4)        0.0417(3)
 68  0.0047(4)        0.0361(3)
 69  0.0335(5)       -0.0050(5)
 70 -0.0003(3)       -0.0017(4)
 71  0.0041(3)       -0.0015(4)
 72 -0.0028(5)       -0.0039(5)

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

# 10. MOLECULAR GEOMETRY

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_ssg_symmetry_1
 _geom_bond_site_ssg_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
  P1 O1 . . 1.615(9) 1.602(9) 1.635(9) ?
  P1 O4 . . 1.622(10) 1.615(10) 1.632(10) ?
  P1 O3 . . 1.628(7) 1.621(8) 1.633(8) ?
  P1 O2 . . 1.622(10) 1.602(10) 1.640(10) ?
  P2 O7 . . 1.610(8) 1.596(9) 1.622(9) ?
  P2 O6 . . 1.632(7) 1.622(8) 1.643(8) ?
  P2 O8 . . 1.615(11) 1.597(11) 1.632(11) ?
  P2 O5 . . 1.621(9) 1.605(10) 1.640(10) ?
  Al1 O1 . 6_5555 1.598(11) 1.584(12) 1.613(12) ?
  Al1 O4 . . 1.610(10) 1.600(10) 1.623(10) ?
  Al1 O3 . 4_6655 1.613(8) 1.602(8) 1.621(8) ?
  Al1 O5 . . 1.593(9) 1.580(10) 1.608(10) ?
  Al2 O7 . 5_5555 1.600(11) 1.590(11) 1.610(11) ?
  Al2 O6 . 4_6655 1.613(7) 1.603(8) 1.620(8) ?
  Al2 O8 . . 1.609(11) 1.599(11) 1.632(11) ?
  Al2 O2 . 1_5545 1.591(9) 1.565(10) 1.607(10) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_ssg_symmetry_1
 _geom_angle_site_ssg_symmetry_2
 _geom_angle_site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
  O1 P1 O4 . . . 109.2(4) 107.8(4) 111.2(4) ?
  O1 P1 O3 . . . 111.0(5) 101.5(4) 122.1(5) ?
  O1 P1 O2 . . . 110.5(5) 107.2(6) 112.0(5) ?
  O4 P1 O3 . . . 108.9(4) 104.0(4) 112.6(5) ?
  O4 P1 O2 . . . 108.6(6) 105.1(5) 111.7(6) ?
  O3 P1 O2 . . . 108.7(4) 106.0(5) 110.7(4) ?
  O7 P2 O6 . . . 109.6(4) 108.0(4) 111.1(5) ?
  O7 P2 O8 . . . 110.4(4) 104.4(4) 117.7(4) ?
  O7 P2 O5 . . . 109.2(5) 107.1(5) 112.8(5) ?
  O6 P2 O8 . . . 109.6(4) 96.7(4) 122.9(5) ?
  O6 P2 O5 . . . 107.9(4) 104.8(4) 109.8(4) ?
  O8 P2 O5 . . . 109.6(6) 107.3(6) 113.1(5) ?
  O1 Al1 O4 6_5555 . . 109.0(4) 107.2(4) 111.7(4) ?
  O1 Al1 O3 6_5555 . 4_6655 110.6(5) 98.8(4) 123.5(5) ?
  O1 Al1 O5 6_5555 . . 110.2(5) 106.0(6) 113.4(5) ?
  O4 Al1 O3 . . 4_6655 108.7(4) 103.2(4) 112.9(5) ?
  O4 Al1 O5 . . . 108.5(6) 105.6(5) 111.5(6) ?
  O3 Al1 O5 4_6655 . . 109.3(4) 107.8(4) 110.8(5) ?
  O7 Al2 O6 5_5555 . 4_6655 108.7(4) 104.9(4) 112.5(5) ?
  O7 Al2 O8 5_5555 . . 110.4(4) 100.3(4) 122.3(4) ?
  O7 Al2 O2 5_5555 . 1_5545 109.4(5) 107.7(5) 111.1(6) ?
  O6 Al2 O8 4_6655 . . 108.3(4) 99.5(4) 115.8(5) ?
  O6 Al2 O2 4_6655 . 1_5545 109.1(4) 106.4(4) 112.8(5) ?
  O8 Al2 O2 . . 1_5545 110.1(6) 106.8(7) 113.5(6) ?

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

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