# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1975472'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'a-H Al Na O5 P'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H Al Na O5 P'
_chemical_formula_weight         161.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.45090(10)
_cell_length_b                   8.45090(10)
_cell_length_c                   4.7354(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     338.191(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    684
_cell_measurement_theta_min      5.2200
_cell_measurement_theta_max      76.2980

_exptl_crystal_description       Column
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.161
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    10.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            826
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         7.412
_diffrn_reflns_theta_max         76.538
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             334
_reflns_number_gt                316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.459
_reflns_Friedel_fraction_max     0.875
_reflns_Friedel_fraction_full    0.970

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²+2.2654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 97 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         334
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.7852(2) 0.2148(2) 0.7500 0.0133(9) Uani 1 2 d S T P . .
Al1 Al 0.6111(3) 0.3889(3) 0.2500 0.0190(11) Uani 1 2 d S T P . .
Na1 Na 0.488(2) 0.038(2) 0.539(10) 0.093(8) Uani 0.5 1 d . . P . .
O1 O 0.4577(7) 0.4577(7) 0.5000 0.0149(19) Uani 1 2 d S T P . .
O2 O 0.6673(7) 0.2363(8) 0.5104(15) 0.0197(15) Uani 1 1 d . . . . .
O3 O 0.7559(8) 0.0454(8) 0.8518(14) 0.0194(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.521(7) 8_666 ?
P1 O2 1.521(7) . ?
P1 O3 1.531(6) 8_666 ?
P1 O3 1.531(6) . ?
P1 Na1 3.090(15) 8_666 ?
P1 Na1 3.090(15) . ?
P1 Na1 3.341(18) 2_545 ?
P1 Na1 3.341(18) 6_656 ?
P1 Na1 3.429(16) 3_655 ?
P1 Na1 3.429(16) 7_656 ?
Al1 O2 1.846(7) . ?
Al1 O2 1.846(7) 8_665 ?
Al1 O1 1.849(4) . ?
Al1 O1 1.849(4) 3_664 ?
Al1 O3 1.872(6) 6_656 ?
Al1 O3 1.872(6) 2_544 ?
Al1 Na1 3.250(17) 5 ?
Al1 Na1 3.250(17) 4_554 ?
Al1 Na1 3.43(3) 8_665 ?
Al1 Na1 3.43(3) . ?
Na1 Na1 1.276(10) 2_545 ?
Na1 Na1 1.276(10) 4_554 ?
Na1 O2 2.26(2) . ?
Na1 O3 2.350(17) 3_654 ?
Na1 O2 2.43(3) 2_545 ?
Na1 Na1 2.461(10) 3_654 ?
Na1 Na1 2.461(10) 3_655 ?
Na1 O3 2.55(2) 4_554 ?
Na1 O3 2.71(2) . ?
Na1 O3 2.78(4) 2_544 ?
Na1 Al1 3.250(17) 2_545 ?
O1 Al1 1.849(4) 3_665 ?
O2 Na1 2.43(3) 4_554 ?
O3 Al1 1.872(6) 4 ?
O3 Na1 2.351(17) 3_655 ?
O3 Na1 2.55(2) 2_545 ?
O3 Na1 2.78(4) 4 ?

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_3
_geom_angle_publ_flag
O2 P1 O2 113.6(5) 8_666 . ?
O2 P1 O3 103.9(4) 8_666 8_666 ?
O2 P1 O3 111.0(4) . 8_666 ?
O2 P1 O3 111.0(4) 8_666 . ?
O2 P1 O3 103.9(4) . . ?
O3 P1 O3 113.7(5) 8_666 . ?
O2 P1 Na1 44.2(8) 8_666 8_666 ?
O2 P1 Na1 117.5(7) . 8_666 ?
O3 P1 Na1 61.2(7) 8_666 8_666 ?
O3 P1 Na1 137.4(8) . 8_666 ?
O2 P1 Na1 117.5(7) 8_666 . ?
O2 P1 Na1 44.2(8) . . ?
O3 P1 Na1 137.4(8) 8_666 . ?
O3 P1 Na1 61.2(7) . . ?
Na1 P1 Na1 153.1(6) 8_666 . ?
O2 P1 Na1 103.7(6) 8_666 2_545 ?
O2 P1 Na1 64.8(8) . 2_545 ?
O3 P1 Na1 151.0(5) 8_666 2_545 ?
O3 P1 Na1 46.7(6) . 2_545 ?
Na1 P1 Na1 147.6(4) 8_666 2_545 ?
Na1 P1 Na1 22.45(8) . 2_545 ?
O2 P1 Na1 64.8(8) 8_666 6_656 ?
O2 P1 Na1 103.7(6) . 6_656 ?
O3 P1 Na1 46.7(6) 8_666 6_656 ?
O3 P1 Na1 151.0(5) . 6_656 ?
Na1 P1 Na1 22.45(8) 8_666 6_656 ?
Na1 P1 Na1 147.6(4) . 6_656 ?
Na1 P1 Na1 160.1(7) 2_545 6_656 ?
O2 P1 Na1 91.7(7) 8_666 3_655 ?
O2 P1 Na1 86.0(7) . 3_655 ?
O3 P1 Na1 148.9(4) 8_666 3_655 ?
O3 P1 Na1 35.2(4) . 3_655 ?
Na1 P1 Na1 134.66(11) 8_666 3_655 ?
Na1 P1 Na1 43.98(18) . 3_655 ?
Na1 P1 Na1 21.67(13) 2_545 3_655 ?
Na1 P1 Na1 156.5(2) 6_656 3_655 ?
O2 P1 Na1 86.0(7) 8_666 7_656 ?
O2 P1 Na1 91.7(7) . 7_656 ?
O3 P1 Na1 35.2(4) 8_666 7_656 ?
O3 P1 Na1 148.9(4) . 7_656 ?
Na1 P1 Na1 43.98(18) 8_666 7_656 ?
Na1 P1 Na1 134.66(11) . 7_656 ?
Na1 P1 Na1 156.5(2) 2_545 7_656 ?
Na1 P1 Na1 21.67(13) 6_656 7_656 ?
Na1 P1 Na1 175.9(6) 3_655 7_656 ?
O2 Al1 O2 95.0(4) . 8_665 ?
O2 Al1 O1 88.4(2) . . ?
O2 Al1 O1 176.4(3) 8_665 . ?
O2 Al1 O1 176.4(3) . 3_664 ?
O2 Al1 O1 88.4(2) 8_665 3_664 ?
O1 Al1 O1 88.2(2) . 3_664 ?
O2 Al1 O3 95.1(3) . 6_656 ?
O2 Al1 O3 90.7(3) 8_665 6_656 ?
O1 Al1 O3 87.6(3) . 6_656 ?
O1 Al1 O3 86.2(3) 3_664 6_656 ?
O2 Al1 O3 90.7(3) . 2_544 ?
O2 Al1 O3 95.1(3) 8_665 2_544 ?
O1 Al1 O3 86.2(3) . 2_544 ?
O1 Al1 O3 87.6(3) 3_664 2_544 ?
O3 Al1 O3 171.4(5) 6_656 2_544 ?
O2 Al1 Na1 85.3(7) . 5 ?
O2 Al1 Na1 47.7(7) 8_665 5 ?
O1 Al1 Na1 131.5(6) . 5 ?
O1 Al1 Na1 98.0(7) 3_664 5 ?
O3 Al1 Na1 45.4(5) 6_656 5 ?
O3 Al1 Na1 141.8(5) 2_544 5 ?
O2 Al1 Na1 47.7(7) . 4_554 ?
O2 Al1 Na1 85.3(7) 8_665 4_554 ?
O1 Al1 Na1 98.0(7) . 4_554 ?
O1 Al1 Na1 131.5(6) 3_664 4_554 ?
O3 Al1 Na1 141.8(5) 6_656 4_554 ?
O3 Al1 Na1 45.4(5) 2_544 4_554 ?
Na1 Al1 Na1 112.1(7) 5 4_554 ?
O2 Al1 Na1 104.8(6) . 8_665 ?
O2 Al1 Na1 37.6(4) 8_665 8_665 ?
O1 Al1 Na1 140.0(5) . 8_665 ?
O1 Al1 Na1 78.7(6) 3_664 8_665 ?
O3 Al1 Na1 54.2(5) 6_656 8_665 ?
O3 Al1 Na1 130.1(6) 2_544 8_665 ?
Na1 Al1 Na1 21.8(3) 5 8_665 ?
Na1 Al1 Na1 119.0(6) 4_554 8_665 ?
O2 Al1 Na1 37.6(4) . . ?
O2 Al1 Na1 104.8(6) 8_665 . ?
O1 Al1 Na1 78.7(6) . . ?
O1 Al1 Na1 140.0(5) 3_664 . ?
O3 Al1 Na1 130.1(6) 6_656 . ?
O3 Al1 Na1 54.2(5) 2_544 . ?
Na1 Al1 Na1 119.0(6) 5 . ?
Na1 Al1 Na1 21.8(3) 4_554 . ?
Na1 Al1 Na1 133.2(7) 8_665 . ?
Na1 Na1 Na1 149.5(15) 2_545 4_554 ?
Na1 Na1 O2 114.5(12) 2_545 . ?
Na1 Na1 O2 81(2) 4_554 . ?
Na1 Na1 O3 96(2) 2_545 3_654 ?
Na1 Na1 O3 83.6(12) 4_554 3_654 ?
O2 Na1 O3 141.9(17) . 3_654 ?
Na1 Na1 O2 67.2(18) 2_545 2_545 ?
Na1 Na1 O2 137.5(18) 4_554 2_545 ?
O2 Na1 O2 102.4(7) . 2_545 ?
O3 Na1 O2 67.2(5) 3_654 2_545 ?
Na1 Na1 Na1 145.2(18) 2_545 3_654 ?
Na1 Na1 Na1 15.3(7) 4_554 3_654 ?
O2 Na1 Na1 94.6(18) . 3_654 ?
O3 Na1 Na1 68.4(9) 3_654 3_654 ?
O2 Na1 Na1 126.7(11) 2_545 3_654 ?
Na1 Na1 Na1 15.3(7) 2_545 3_655 ?
Na1 Na1 Na1 145.2(18) 4_554 3_655 ?
O2 Na1 Na1 101.2(10) . 3_655 ?
O3 Na1 Na1 110.9(18) 3_654 3_655 ?
O2 Na1 Na1 76.4(13) 2_545 3_655 ?
Na1 Na1 Na1 148.3(16) 3_654 3_655 ?
Na1 Na1 O3 66.5(12) 2_545 4_554 ?
Na1 Na1 O3 83.0(10) 4_554 4_554 ?
O2 Na1 O3 127.0(7) . 4_554 ?
O3 Na1 O3 85.4(5) 3_654 4_554 ?
O2 Na1 O3 122.5(15) 2_545 4_554 ?
Na1 Na1 O3 81.0(11) 3_654 4_554 ?
Na1 Na1 O3 67.5(15) 3_655 4_554 ?
Na1 Na1 O3 69.1(8) 2_545 . ?
Na1 Na1 O3 103.7(15) 4_554 . ?
O2 Na1 O3 57.0(4) . . ?
O3 Na1 O3 161.1(16) 3_654 . ?
O2 Na1 O3 113.9(14) 2_545 . ?
Na1 Na1 O3 117.7(15) 3_654 . ?
Na1 Na1 O3 53.8(7) 3_655 . ?
O3 Na1 O3 78.4(7) 4_554 . ?
Na1 Na1 O3 153.0(16) 2_545 2_544 ?
Na1 Na1 O3 57.2(15) 4_554 2_544 ?
O2 Na1 O3 62.2(9) . 2_544 ?
O3 Na1 O3 80.2(10) 3_654 2_544 ?
O2 Na1 O3 86.8(7) 2_545 2_544 ?
Na1 Na1 O3 57.7(10) 3_654 2_544 ?
Na1 Na1 O3 153.5(11) 3_655 2_544 ?
O3 Na1 O3 138.7(16) 4_554 2_544 ?
O3 Na1 O3 118.5(9) . 2_544 ?
Na1 Na1 P1 89.9(9) 2_545 . ?
Na1 Na1 P1 96.6(16) 4_554 . ?
O2 Na1 P1 27.9(3) . . ?
O3 Na1 P1 168.4(10) 3_654 . ?
O2 Na1 P1 106.1(9) 2_545 . ?
Na1 Na1 P1 111.8(15) 3_654 . ?
Na1 Na1 P1 75.4(7) 3_655 . ?
O3 Na1 P1 106.2(7) 4_554 . ?
O3 Na1 P1 29.7(2) . . ?
O3 Na1 P1 90.2(8) 2_544 . ?
Na1 Na1 Al1 86.9(18) 2_545 2_545 ?
Na1 Na1 Al1 107.7(13) 4_554 2_545 ?
O2 Na1 Al1 120.8(7) . 2_545 ?
O3 Na1 Al1 34.6(3) 3_654 2_545 ?
O2 Na1 Al1 34.2(3) 2_545 2_545 ?
Na1 Na1 Al1 94.4(8) 3_654 2_545 ?
Na1 Na1 Al1 100.6(14) 3_655 2_545 ?
O3 Na1 Al1 112.3(7) 4_554 2_545 ?
O3 Na1 Al1 147.8(15) . 2_545 ?
O3 Na1 Al1 74.5(6) 2_544 2_545 ?
P1 Na1 Al1 136.3(7) . 2_545 ?
Al1 O1 Al1 148.3(5) 3_665 . ?
P1 O2 Al1 138.6(4) . . ?
P1 O2 Na1 107.8(10) . . ?
Al1 O2 Na1 112.6(9) . . ?
P1 O2 Na1 121.6(7) . 4_554 ?
Al1 O2 Na1 98.1(7) . 4_554 ?
Na1 O2 Na1 31.3(4) . 4_554 ?
P1 O3 Al1 132.9(4) . 4 ?
P1 O3 Na1 122.7(6) . 3_655 ?
Al1 O3 Na1 100.0(7) 4 3_655 ?
P1 O3 Na1 107.4(7) . 2_545 ?
Al1 O3 Na1 119.7(7) 4 2_545 ?
Na1 O3 Na1 29.85(11) 3_655 2_545 ?
P1 O3 Na1 89.1(7) . . ?
Al1 O3 Na1 133.7(5) 4 . ?
Na1 O3 Na1 57.7(3) 3_655 . ?
Na1 O3 Na1 27.9(2) 2_545 . ?
P1 O3 Na1 115.9(5) . 4 ?
Al1 O3 Na1 92.7(4) 4 4 ?
Na1 O3 Na1 27.1(7) 3_655 4 ?
Na1 O3 Na1 54.8(5) 2_545 4 ?
Na1 O3 Na1 81.5(5) . 4 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 Al1 108.5(2) . . . 3_665 ?
O1 Al1 O1 Al1 -73.0(2) 3_664 . . 3_665 ?
O3 Al1 O1 Al1 13.3(2) 6_656 . . 3_665 ?
O3 Al1 O1 Al1 -160.7(2) 2_544 . . 3_665 ?
Na1 Al1 O1 Al1 26.1(9) 5 . . 3_665 ?
Na1 Al1 O1 Al1 155.3(6) 4_554 . . 3_665 ?
Na1 Al1 O1 Al1 -3.0(9) 8_665 . . 3_665 ?
Na1 Al1 O1 Al1 145.0(5) . . . 3_665 ?
O2 P1 O2 Al1 61.4(6) 8_666 . . . ?
O3 P1 O2 Al1 -55.3(7) 8_666 . . . ?
O3 P1 O2 Al1 -177.9(6) . . . . ?
Na1 P1 O2 Al1 12.3(11) 8_666 . . . ?
Na1 P1 O2 Al1 167.3(12) . . . . ?
Na1 P1 O2 Al1 156.0(8) 2_545 . . . ?
Na1 P1 O2 Al1 -6.8(10) 6_656 . . . ?
Na1 P1 O2 Al1 151.5(8) 3_655 . . . ?
Na1 P1 O2 Al1 -25.0(8) 7_656 . . . ?
O2 P1 O2 Na1 -105.9(9) 8_666 . . . ?
O3 P1 O2 Na1 137.5(9) 8_666 . . . ?
O3 P1 O2 Na1 14.8(9) . . . . ?
Na1 P1 O2 Na1 -155.0(6) 8_666 . . . ?
Na1 P1 O2 Na1 -11.3(7) 2_545 . . . ?
Na1 P1 O2 Na1 -174.0(5) 6_656 . . . ?
Na1 P1 O2 Na1 -15.7(7) 3_655 . . . ?
Na1 P1 O2 Na1 167.7(4) 7_656 . . . ?
O2 P1 O2 Na1 -137.0(12) 8_666 . . 4_554 ?
O3 P1 O2 Na1 106.3(12) 8_666 . . 4_554 ?
O3 P1 O2 Na1 -16.3(12) . . . 4_554 ?
Na1 P1 O2 Na1 173.9(4) 8_666 . . 4_554 ?
Na1 P1 O2 Na1 -31.1(8) . . . 4_554 ?
Na1 P1 O2 Na1 -42.4(10) 2_545 . . 4_554 ?
Na1 P1 O2 Na1 154.8(6) 6_656 . . 4_554 ?
Na1 P1 O2 Na1 -46.9(7) 3_655 . . 4_554 ?
Na1 P1 O2 Na1 136.6(9) 7_656 . . 4_554 ?
O2 Al1 O2 P1 85.2(6) 8_665 . . . ?
O1 Al1 O2 P1 -93.5(7) . . . . ?
O3 Al1 O2 P1 -6.0(7) 6_656 . . . ?
O3 Al1 O2 P1 -179.6(7) 2_544 . . . ?
Na1 Al1 O2 P1 38.4(8) 5 . . . ?
Na1 Al1 O2 P1 164.3(12) 4_554 . . . ?
Na1 Al1 O2 P1 48.3(9) 8_665 . . . ?
Na1 Al1 O2 P1 -166.9(13) . . . . ?
O2 Al1 O2 Na1 -107.9(11) 8_665 . . . ?
O1 Al1 O2 Na1 73.4(10) . . . . ?
O3 Al1 O2 Na1 160.9(10) 6_656 . . . ?
O3 Al1 O2 Na1 -12.8(10) 2_544 . . . ?
Na1 Al1 O2 Na1 -154.7(6) 5 . . . ?
Na1 Al1 O2 Na1 -28.9(7) 4_554 . . . ?
Na1 Al1 O2 Na1 -144.8(7) 8_665 . . . ?
O2 Al1 O2 Na1 -79.1(9) 8_665 . . 4_554 ?
O1 Al1 O2 Na1 102.3(9) . . . 4_554 ?
O3 Al1 O2 Na1 -170.2(9) 6_656 . . 4_554 ?
O3 Al1 O2 Na1 16.1(9) 2_544 . . 4_554 ?
Na1 Al1 O2 Na1 -125.8(6) 5 . . 4_554 ?
Na1 Al1 O2 Na1 -115.9(6) 8_665 . . 4_554 ?
Na1 Al1 O2 Na1 28.9(7) . . . 4_554 ?
O2 P1 O3 Al1 -90.9(6) 8_666 . . 4 ?
O2 P1 O3 Al1 146.7(5) . . . 4 ?
O3 P1 O3 Al1 25.8(4) 8_666 . . 4 ?
Na1 P1 O3 Al1 -46.7(11) 8_666 . . 4 ?
Na1 P1 O3 Al1 158.4(10) . . . 4 ?
Na1 P1 O3 Al1 179.8(12) 2_545 . . 4 ?
Na1 P1 O3 Al1 -15.3(18) 6_656 . . 4 ?
Na1 P1 O3 Al1 -151.7(16) 3_655 . . 4 ?
Na1 P1 O3 Al1 28.6(17) 7_656 . . 4 ?
O2 P1 O3 Na1 60.8(14) 8_666 . . 3_655 ?
O2 P1 O3 Na1 -61.6(14) . . . 3_655 ?
O3 P1 O3 Na1 177.6(14) 8_666 . . 3_655 ?
Na1 P1 O3 Na1 105.0(9) 8_666 . . 3_655 ?
Na1 P1 O3 Na1 -49.9(7) . . . 3_655 ?
Na1 P1 O3 Na1 -28.5(6) 2_545 . . 3_655 ?
Na1 P1 O3 Na1 136.4(4) 6_656 . . 3_655 ?
Na1 P1 O3 Na1 -179.72(17) 7_656 . . 3_655 ?
O2 P1 O3 Na1 89.3(10) 8_666 . . 2_545 ?
O2 P1 O3 Na1 -33.2(10) . . . 2_545 ?
O3 P1 O3 Na1 -154.0(10) 8_666 . . 2_545 ?
Na1 P1 O3 Na1 133.5(5) 8_666 . . 2_545 ?
Na1 P1 O3 Na1 -21.4(3) . . . 2_545 ?
Na1 P1 O3 Na1 164.8(8) 6_656 . . 2_545 ?
Na1 P1 O3 Na1 28.5(6) 3_655 . . 2_545 ?
Na1 P1 O3 Na1 -151.2(7) 7_656 . . 2_545 ?
O2 P1 O3 Na1 110.7(9) 8_666 . . . ?
O2 P1 O3 Na1 -11.8(9) . . . . ?
O3 P1 O3 Na1 -132.6(9) 8_666 . . . ?
Na1 P1 O3 Na1 154.9(6) 8_666 . . . ?
Na1 P1 O3 Na1 21.4(3) 2_545 . . . ?
Na1 P1 O3 Na1 -173.8(9) 6_656 . . . ?
Na1 P1 O3 Na1 49.9(7) 3_655 . . . ?
Na1 P1 O3 Na1 -129.9(9) 7_656 . . . ?
O2 P1 O3 Na1 30.6(8) 8_666 . . 4 ?
O2 P1 O3 Na1 -91.8(8) . . . 4 ?
O3 P1 O3 Na1 147.4(8) 8_666 . . 4 ?
Na1 P1 O3 Na1 74.8(8) 8_666 . . 4 ?
Na1 P1 O3 Na1 -80.1(4) . . . 4 ?
Na1 P1 O3 Na1 -58.7(5) 2_545 . . 4 ?
Na1 P1 O3 Na1 106.2(12) 6_656 . . 4 ?
Na1 P1 O3 Na1 -30.2(9) 3_655 . . 4 ?
Na1 P1 O3 Na1 150.1(10) 7_656 . . 4 ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.205


_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1975473'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'b-H Al Na O5 P'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H Al Na O5 P'
_chemical_formula_weight         161.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   6.1977(2)
_cell_length_b                   6.1977(2)
_cell_length_c                   10.3826(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     398.81(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    513
_cell_measurement_theta_min      3.8210
_cell_measurement_theta_max      29.6750

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.680
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.920
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            629
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.829
_diffrn_reflns_theta_max         29.730
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             160
_reflns_number_gt                153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+9.9917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         160
_refine_ls_number_parameters     25
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_restrained_S_all      1.325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5000 0.0000 0.2500 0.0055(10) Uani 1 8 d S T P . .
Al1 Al 0.5000 0.5000 0.3204(4) 0.0086(11) Uani 1 8 d S T P . .
O1 O 0.5000 0.5000 0.5000 0.0011(19) Uani 1 16 d S TU P . .
O2 O 0.5000 0.5000 0.1447(9) 0.0031(18) Uani 1 8 d S TU P . .
O3 O 0.5000 0.1975(8) 0.3380(5) 0.0038(12) Uani 0.874 2 d S TU P . .
Na1 Na 0.7831(11) 0.2169(11) 0.5000 0.012(2) Uani 0.4 4 d S TU P . .
Na2 Na 1.0000 0.285(6) 0.5000 0.007(7) Uani 0.1 4 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.527(5) 28_545 ?
P1 O3 1.527(5) 27 ?
P1 O3 1.527(5) 2_655 ?
P1 O3 1.527(5) . ?
P1 Na2 2.918(17) 3_645 ?
P1 Na2 2.918(17) 9_444 ?
P1 Na2 2.918(17) 19_566 ?
P1 Na2 2.918(17) 25_655 ?
P1 Na1 3.4093(9) . ?
P1 Na1 3.4093(9) 9_444 ?
P1 Na1 3.4093(9) 3_645 ?
P1 Na1 3.4093(9) 27 ?
Al1 O2 1.825(10) . ?
Al1 O1 1.864(4) . ?
Al1 O3 1.884(5) . ?
Al1 O3 1.884(5) 3_655 ?
Al1 O3 1.884(5) 2_665 ?
Al1 O3 1.884(5) 4_565 ?
Al1 Na1 3.104(8) 3_655 ?
Al1 Na1 3.104(8) . ?
Al1 Na1 3.104(8) 17_666 ?
Al1 Na1 3.104(8) 19_566 ?
O1 Al1 1.864(4) 17_666 ?
O1 Na1 2.482(10) 19_566 ?
O1 Na1 2.482(10) 3_655 ?
O1 Na1 2.482(10) . ?
O1 Na1 2.482(10) 17_666 ?
O2 Na2 2.32(3) 11_544 ?
O2 Na2 2.32(3) 25_655 ?
O2 Na2 2.32(3) 27_565 ?
O2 Na2 2.32(3) 9_454 ?
O2 Na1 2.423(10) 11_544 ?
O2 Na1 2.423(10) 27_565 ?
O2 Na1 2.423(10) 25_655 ?
O2 Na1 2.423(10) 9_454 ?
O3 Na1 2.434(6) . ?
O3 Na1 2.434(6) 19_566 ?
O3 Na2 2.47(2) 3_645 ?
O3 Na2 2.47(2) 19_566 ?
Na1 Na2 1.409(12) 3_645 ?
Na1 Na2 1.409(12) . ?
Na1 O2 2.423(10) 25_655 ?
Na1 O2 2.423(10) 9_545 ?
Na1 O3 2.434(6) 20_656 ?
Na1 O3 2.434(6) 3_655 ?
Na1 O3 2.434(6) 18_556 ?
Na1 Na1 2.688(14) 19_666 ?
Na1 Na1 2.688(14) 3_645 ?
Na1 Al1 3.104(8) 17_666 ?
Na2 Na1 1.409(12) 19_666 ?
Na2 O2 2.32(3) 25_655 ?
Na2 O2 2.32(3) 9_545 ?
Na2 O3 2.47(2) 19_666 ?
Na2 O3 2.47(2) 20_656 ?
Na2 O3 2.47(2) 3_655 ?
Na2 O3 2.47(2) 4_665 ?
Na2 Na2 2.50(5) 3_645 ?
Na2 Na2 2.50(5) 19_666 ?
Na2 Na2 2.67(7) 17_766 ?
Na2 P1 2.918(17) 9 ?

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_3
_geom_angle_publ_flag
O3 P1 O3 106.5(4) 28_545 27 ?
O3 P1 O3 110.97(19) 28_545 2_655 ?
O3 P1 O3 110.97(19) 27 2_655 ?
O3 P1 O3 110.97(19) 28_545 . ?
O3 P1 O3 110.97(19) 27 . ?
O3 P1 O3 106.5(4) 2_655 . ?
O3 P1 Na2 153.9(7) 28_545 3_645 ?
O3 P1 Na2 99.6(7) 27 3_645 ?
O3 P1 Na2 57.8(3) 2_655 3_645 ?
O3 P1 Na2 57.8(3) . 3_645 ?
O3 P1 Na2 57.8(3) 28_545 9_444 ?
O3 P1 Na2 57.8(3) 27 9_444 ?
O3 P1 Na2 99.6(7) 2_655 9_444 ?
O3 P1 Na2 153.9(7) . 9_444 ?
Na2 P1 Na2 142.3(8) 3_645 9_444 ?
O3 P1 Na2 99.6(7) 28_545 19_566 ?
O3 P1 Na2 153.9(7) 27 19_566 ?
O3 P1 Na2 57.8(3) 2_655 19_566 ?
O3 P1 Na2 57.8(3) . 19_566 ?
Na2 P1 Na2 54.4(13) 3_645 19_566 ?
Na2 P1 Na2 142.3(9) 9_444 19_566 ?
O3 P1 Na2 57.8(3) 28_545 25_655 ?
O3 P1 Na2 57.8(3) 27 25_655 ?
O3 P1 Na2 153.9(7) 2_655 25_655 ?
O3 P1 Na2 99.6(7) . 25_655 ?
Na2 P1 Na2 142.3(9) 3_645 25_655 ?
Na2 P1 Na2 54.4(13) 9_444 25_655 ?
Na2 P1 Na2 142.3(8) 19_566 25_655 ?
O3 P1 Na1 150.2(2) 28_545 . ?
O3 P1 Na1 92.47(19) 27 . ?
O3 P1 Na1 81.98(18) 2_655 . ?
O3 P1 Na1 39.5(2) . . ?
Na2 P1 Na1 24.2(2) 3_645 . ?
Na2 P1 Na1 149.02(13) 9_444 . ?
Na2 P1 Na1 63.8(6) 19_566 . ?
Na2 P1 Na1 119.8(5) 25_655 . ?
O3 P1 Na1 39.5(2) 28_545 9_444 ?
O3 P1 Na1 81.98(18) 27 9_444 ?
O3 P1 Na1 92.47(19) 2_655 9_444 ?
O3 P1 Na1 150.2(2) . 9_444 ?
Na2 P1 Na1 149.02(13) 3_645 9_444 ?
Na2 P1 Na1 24.2(2) 9_444 9_444 ?
Na2 P1 Na1 119.8(5) 19_566 9_444 ?
Na2 P1 Na1 63.8(6) 25_655 9_444 ?
Na1 P1 Na1 170.2(3) . 9_444 ?
O3 P1 Na1 150.2(2) 28_545 3_645 ?
O3 P1 Na1 92.47(19) 27 3_645 ?
O3 P1 Na1 39.5(2) 2_655 3_645 ?
O3 P1 Na1 81.98(18) . 3_645 ?
Na2 P1 Na1 24.2(2) 3_645 3_645 ?
Na2 P1 Na1 119.8(5) 9_444 3_645 ?
Na2 P1 Na1 63.8(6) 19_566 3_645 ?
Na2 P1 Na1 149.02(13) 25_655 3_645 ?
Na1 P1 Na1 46.4(3) . 3_645 ?
Na1 P1 Na1 125.43(2) 9_444 3_645 ?
O3 P1 Na1 81.98(18) 28_545 27 ?
O3 P1 Na1 39.5(2) 27 27 ?
O3 P1 Na1 92.47(19) 2_655 27 ?
O3 P1 Na1 150.2(2) . 27 ?
Na2 P1 Na1 119.8(5) 3_645 27 ?
Na2 P1 Na1 24.2(2) 9_444 27 ?
Na2 P1 Na1 149.02(13) 19_566 27 ?
Na2 P1 Na1 63.8(6) 25_655 27 ?
Na1 P1 Na1 125.43(2) . 27 ?
Na1 P1 Na1 46.4(3) 9_444 27 ?
Na1 P1 Na1 100.01(2) 3_645 27 ?
O2 Al1 O1 180.0 . . ?
O2 Al1 O3 95.6(2) . . ?
O1 Al1 O3 84.4(2) . . ?
O2 Al1 O3 95.6(2) . 3_655 ?
O1 Al1 O3 84.4(2) . 3_655 ?
O3 Al1 O3 89.46(4) . 3_655 ?
O2 Al1 O3 95.6(2) . 2_665 ?
O1 Al1 O3 84.4(2) . 2_665 ?
O3 Al1 O3 168.9(4) . 2_665 ?
O3 Al1 O3 89.46(4) 3_655 2_665 ?
O2 Al1 O3 95.6(2) . 4_565 ?
O1 Al1 O3 84.4(2) . 4_565 ?
O3 Al1 O3 89.46(4) . 4_565 ?
O3 Al1 O3 168.9(4) 3_655 4_565 ?
O3 Al1 O3 89.46(4) 2_665 4_565 ?
O2 Al1 Na1 126.92(13) . 3_655 ?
O1 Al1 Na1 53.08(13) . 3_655 ?
O3 Al1 Na1 120.3(2) . 3_655 ?
O3 Al1 Na1 51.62(13) 3_655 3_655 ?
O3 Al1 Na1 51.62(13) 2_665 3_655 ?
O3 Al1 Na1 120.3(2) 4_565 3_655 ?
O2 Al1 Na1 126.92(13) . . ?
O1 Al1 Na1 53.08(13) . . ?
O3 Al1 Na1 51.62(13) . . ?
O3 Al1 Na1 51.62(13) 3_655 . ?
O3 Al1 Na1 120.3(2) 2_665 . ?
O3 Al1 Na1 120.3(2) 4_565 . ?
Na1 Al1 Na1 68.85(13) 3_655 . ?
O2 Al1 Na1 126.92(13) . 17_666 ?
O1 Al1 Na1 53.08(13) . 17_666 ?
O3 Al1 Na1 120.3(2) . 17_666 ?
O3 Al1 Na1 120.3(2) 3_655 17_666 ?
O3 Al1 Na1 51.62(13) 2_665 17_666 ?
O3 Al1 Na1 51.62(13) 4_565 17_666 ?
Na1 Al1 Na1 68.85(13) 3_655 17_666 ?
Na1 Al1 Na1 106.2(3) . 17_666 ?
O2 Al1 Na1 126.92(13) . 19_566 ?
O1 Al1 Na1 53.08(13) . 19_566 ?
O3 Al1 Na1 51.62(13) . 19_566 ?
O3 Al1 Na1 120.3(2) 3_655 19_566 ?
O3 Al1 Na1 120.3(2) 2_665 19_566 ?
O3 Al1 Na1 51.62(13) 4_565 19_566 ?
Na1 Al1 Na1 106.2(3) 3_655 19_566 ?
Na1 Al1 Na1 68.85(13) . 19_566 ?
Na1 Al1 Na1 68.85(13) 17_666 19_566 ?
Al1 O1 Al1 180.0 17_666 . ?
Al1 O1 Na1 90.000(2) 17_666 19_566 ?
Al1 O1 Na1 90.000(3) . 19_566 ?
Al1 O1 Na1 90.000(2) 17_666 3_655 ?
Al1 O1 Na1 90.000(2) . 3_655 ?
Na1 O1 Na1 180.0(2) 19_566 3_655 ?
Al1 O1 Na1 90.0 17_666 . ?
Al1 O1 Na1 90.0 . . ?
Na1 O1 Na1 90.0 19_566 . ?
Na1 O1 Na1 90.0 3_655 . ?
Al1 O1 Na1 90.0 17_666 17_666 ?
Al1 O1 Na1 90.0 . 17_666 ?
Na1 O1 Na1 90.0 19_566 17_666 ?
Na1 O1 Na1 90.0 3_655 17_666 ?
Na1 O1 Na1 180.0 . 17_666 ?
Al1 O2 Na2 130.4(6) . 11_544 ?
Al1 O2 Na2 130.4(6) . 25_655 ?
Na2 O2 Na2 65.2(7) 11_544 25_655 ?
Al1 O2 Na2 130.4(6) . 27_565 ?
Na2 O2 Na2 99.2(12) 11_544 27_565 ?
Na2 O2 Na2 65.2(7) 25_655 27_565 ?
Al1 O2 Na2 130.4(6) . 9_454 ?
Na2 O2 Na2 65.2(7) 11_544 9_454 ?
Na2 O2 Na2 99.2(12) 25_655 9_454 ?
Na2 O2 Na2 65.2(7) 27_565 9_454 ?
Al1 O2 Na1 128.3(2) . 11_544 ?
Na2 O2 Na1 34.48(15) 11_544 11_544 ?
Na2 O2 Na1 34.48(15) 25_655 11_544 ?
Na2 O2 Na1 91.2(6) 27_565 11_544 ?
Na2 O2 Na1 91.2(6) 9_454 11_544 ?
Al1 O2 Na1 128.3(2) . 27_565 ?
Na2 O2 Na1 91.2(6) 11_544 27_565 ?
Na2 O2 Na1 91.2(6) 25_655 27_565 ?
Na2 O2 Na1 34.48(15) 27_565 27_565 ?
Na2 O2 Na1 34.48(15) 9_454 27_565 ?
Na1 O2 Na1 103.4(4) 11_544 27_565 ?
Al1 O2 Na1 128.3(2) . 25_655 ?
Na2 O2 Na1 91.2(6) 11_544 25_655 ?
Na2 O2 Na1 34.48(15) 25_655 25_655 ?
Na2 O2 Na1 34.48(15) 27_565 25_655 ?
Na2 O2 Na1 91.2(6) 9_454 25_655 ?
Na1 O2 Na1 67.4(2) 11_544 25_655 ?
Na1 O2 Na1 67.4(2) 27_565 25_655 ?
Al1 O2 Na1 128.3(2) . 9_454 ?
Na2 O2 Na1 34.48(15) 11_544 9_454 ?
Na2 O2 Na1 91.2(6) 25_655 9_454 ?
Na2 O2 Na1 91.2(6) 27_565 9_454 ?
Na2 O2 Na1 34.48(15) 9_454 9_454 ?
Na1 O2 Na1 67.4(2) 11_544 9_454 ?
Na1 O2 Na1 67.4(2) 27_565 9_454 ?
Na1 O2 Na1 103.4(4) 25_655 9_454 ?
P1 O3 Al1 137.7(3) . . ?
P1 O3 Na1 116.9(3) . . ?
Al1 O3 Na1 91.0(2) . . ?
P1 O3 Na1 116.9(3) . 19_566 ?
Al1 O3 Na1 91.0(2) . 19_566 ?
Na1 O3 Na1 92.3(3) . 19_566 ?
P1 O3 Na2 90.59(19) . 3_645 ?
Al1 O3 Na2 124.0(4) . 3_645 ?
Na1 O3 Na2 33.4(5) . 3_645 ?
Na1 O3 Na2 86.7(7) 19_566 3_645 ?
P1 O3 Na2 90.59(19) . 19_566 ?
Al1 O3 Na2 124.0(4) . 19_566 ?
Na1 O3 Na2 86.7(7) . 19_566 ?
Na1 O3 Na2 33.4(5) 19_566 19_566 ?
Na2 O3 Na2 65.3(14) 3_645 19_566 ?
Na2 Na1 Na2 125(3) 3_645 . ?
Na2 Na1 O2 68.7(11) 3_645 25_655 ?
Na2 Na1 O2 68.7(11) . 25_655 ?
Na2 Na1 O2 68.7(11) 3_645 9_545 ?
Na2 Na1 O2 68.7(11) . 9_545 ?
O2 Na1 O2 76.6(4) 25_655 9_545 ?
Na2 Na1 O3 74.8(10) 3_645 . ?
Na2 Na1 O3 134.7(3) . . ?
O2 Na1 O3 86.80(18) 25_655 . ?
O2 Na1 O3 143.2(3) 9_545 . ?
Na2 Na1 O3 134.7(3) 3_645 20_656 ?
Na2 Na1 O3 74.8(10) . 20_656 ?
O2 Na1 O3 143.2(3) 25_655 20_656 ?
O2 Na1 O3 86.80(18) 9_545 20_656 ?
O3 Na1 O3 123.3(4) . 20_656 ?
Na2 Na1 O3 134.7(3) 3_645 3_655 ?
Na2 Na1 O3 74.8(10) . 3_655 ?
O2 Na1 O3 86.80(18) 25_655 3_655 ?
O2 Na1 O3 143.2(3) 9_545 3_655 ?
O3 Na1 O3 66.0(3) . 3_655 ?
O3 Na1 O3 87.4(3) 20_656 3_655 ?
Na2 Na1 O3 74.8(10) 3_645 18_556 ?
Na2 Na1 O3 134.7(3) . 18_556 ?
O2 Na1 O3 143.2(3) 25_655 18_556 ?
O2 Na1 O3 86.80(18) 9_545 18_556 ?
O3 Na1 O3 87.4(3) . 18_556 ?
O3 Na1 O3 66.0(3) 20_656 18_556 ?
O3 Na1 O3 123.3(4) 3_655 18_556 ?
Na2 Na1 O1 117.6(14) 3_645 . ?
Na2 Na1 O1 117.6(14) . . ?
O2 Na1 O1 141.7(2) 25_655 . ?
O2 Na1 O1 141.7(2) 9_545 . ?
O3 Na1 O1 61.6(2) . . ?
O3 Na1 O1 61.6(2) 20_656 . ?
O3 Na1 O1 61.6(2) 3_655 . ?
O3 Na1 O1 61.6(2) 18_556 . ?
Na2 Na1 Na1 107.4(14) 3_645 19_666 ?
Na2 Na1 Na1 17.4(14) . 19_666 ?
O2 Na1 Na1 56.31(12) 25_655 19_666 ?
O2 Na1 Na1 56.31(12) 9_545 19_666 ?
O3 Na1 Na1 136.14(15) . 19_666 ?
O3 Na1 Na1 87.2(2) 20_656 19_666 ?
O3 Na1 Na1 87.2(2) 3_655 19_666 ?
O3 Na1 Na1 136.14(15) 18_556 19_666 ?
O1 Na1 Na1 135.000(2) . 19_666 ?
Na2 Na1 Na1 17.4(14) 3_645 3_645 ?
Na2 Na1 Na1 107.4(14) . 3_645 ?
O2 Na1 Na1 56.31(12) 25_655 3_645 ?
O2 Na1 Na1 56.31(12) 9_545 3_645 ?
O3 Na1 Na1 87.2(2) . 3_645 ?
O3 Na1 Na1 136.14(15) 20_656 3_645 ?
O3 Na1 Na1 136.14(15) 3_655 3_645 ?
O3 Na1 Na1 87.2(2) 18_556 3_645 ?
O1 Na1 Na1 135.000(3) . 3_645 ?
Na1 Na1 Na1 90.000(1) 19_666 3_645 ?
Na2 Na1 Al1 111.7(11) 3_645 17_666 ?
Na2 Na1 Al1 111.7(11) . 17_666 ?
O2 Na1 Al1 178.6(3) 25_655 17_666 ?
O2 Na1 Al1 104.76(18) 9_545 17_666 ?
O3 Na1 Al1 92.0(3) . 17_666 ?
O3 Na1 Al1 37.36(16) 20_656 17_666 ?
O3 Na1 Al1 92.0(3) 3_655 17_666 ?
O3 Na1 Al1 37.36(16) 18_556 17_666 ?
O1 Na1 Al1 36.92(13) . 17_666 ?
Na1 Na1 Al1 124.43(7) 19_666 17_666 ?
Na1 Na1 Al1 124.43(7) 3_645 17_666 ?
Na1 Na2 Na1 145(3) . 19_666 ?
Na1 Na2 O2 76.8(12) . 25_655 ?
Na1 Na2 O2 76.8(12) 19_666 25_655 ?
Na1 Na2 O2 76.8(12) . 9_545 ?
Na1 Na2 O2 76.8(12) 19_666 9_545 ?
O2 Na2 O2 80.8(12) 25_655 9_545 ?
Na1 Na2 O3 129.4(7) . 19_666 ?
Na1 Na2 O3 71.9(6) 19_666 19_666 ?
O2 Na2 O3 148.4(7) 25_655 19_666 ?
O2 Na2 O3 88.3(2) 9_545 19_666 ?
Na1 Na2 O3 71.9(6) . 20_656 ?
Na1 Na2 O3 129.4(7) 19_666 20_656 ?
O2 Na2 O3 148.4(7) 25_655 20_656 ?
O2 Na2 O3 88.3(2) 9_545 20_656 ?
O3 Na2 O3 59.4(6) 19_666 20_656 ?
Na1 Na2 O3 71.9(6) . 3_655 ?
Na1 Na2 O3 129.4(7) 19_666 3_655 ?
O2 Na2 O3 88.3(2) 25_655 3_655 ?
O2 Na2 O3 148.4(7) 9_545 3_655 ?
O3 Na2 O3 114.7(14) 19_666 3_655 ?
O3 Na2 O3 85.8(9) 20_656 3_655 ?
Na1 Na2 O3 129.4(7) . 4_665 ?
Na1 Na2 O3 71.9(6) 19_666 4_665 ?
O2 Na2 O3 88.3(2) 25_655 4_665 ?
O2 Na2 O3 148.4(7) 9_545 4_665 ?
O3 Na2 O3 85.8(9) 19_666 4_665 ?
O3 Na2 O3 114.7(14) 20_656 4_665 ?
O3 Na2 O3 59.4(6) 3_655 4_665 ?
Na1 Na2 Na2 27.6(14) . 3_645 ?
Na1 Na2 Na2 117.6(14) 19_666 3_645 ?
O2 Na2 Na2 57.4(3) 25_655 3_645 ?
O2 Na2 Na2 57.4(3) 9_545 3_645 ?
O3 Na2 Na2 137.0(4) 19_666 3_645 ?
O3 Na2 Na2 91.8(6) 20_656 3_645 ?
O3 Na2 Na2 91.8(6) 3_655 3_645 ?
O3 Na2 Na2 137.0(4) 4_665 3_645 ?
Na1 Na2 Na2 117.6(14) . 19_666 ?
Na1 Na2 Na2 27.6(14) 19_666 19_666 ?
O2 Na2 Na2 57.4(3) 25_655 19_666 ?
O2 Na2 Na2 57.4(3) 9_545 19_666 ?
O3 Na2 Na2 91.8(6) 19_666 19_666 ?
O3 Na2 Na2 137.0(4) 20_656 19_666 ?
O3 Na2 Na2 137.0(4) 3_655 19_666 ?
O3 Na2 Na2 91.8(6) 4_665 19_666 ?
Na2 Na2 Na2 90.000(3) 3_645 19_666 ?
Na1 Na2 Na2 107.4(14) . 17_766 ?
Na1 Na2 Na2 107.4(15) 19_666 17_766 ?
O2 Na2 Na2 139.6(6) 25_655 17_766 ?
O2 Na2 Na2 139.6(6) 9_545 17_766 ?
O3 Na2 Na2 57.3(7) 19_666 17_766 ?
O3 Na2 Na2 57.3(7) 20_656 17_766 ?
O3 Na2 Na2 57.3(7) 3_655 17_766 ?
O3 Na2 Na2 57.3(7) 4_665 17_766 ?
Na2 Na2 Na2 135.000(4) 3_645 17_766 ?
Na2 Na2 Na2 135.000(4) 19_666 17_766 ?
Na1 Na2 P1 97.9(5) . 9 ?
Na1 Na2 P1 97.9(5) 19_666 9 ?
O2 Na2 P1 157.6(12) 25_655 9 ?
O2 Na2 P1 76.79(18) 9_545 9 ?
O3 Na2 P1 31.6(2) 19_666 9 ?
O3 Na2 P1 31.6(2) 20_656 9 ?
O3 Na2 P1 111.0(11) 3_655 9 ?
O3 Na2 P1 111.0(11) 4_665 9 ?
Na2 Na2 P1 108.8(4) 3_645 9 ?
Na2 Na2 P1 108.8(4) 19_666 9 ?
Na2 Na2 P1 62.8(6) 17_766 9 ?

_refine_diff_density_max         2.007
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.274

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1975474'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2020-03-10 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al1.17 O6.33 P1.83'
_chemical_formula_weight         189.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   7.8692(5)
_cell_length_b                   7.8692(5)
_cell_length_c                   7.0721(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     379.26(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    916
_cell_measurement_theta_min      2.9800
_cell_measurement_theta_max      30.3740

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.490
_exptl_crystal_F_000             280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1550
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.989
_diffrn_reflns_theta_max         30.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             356
_reflns_number_gt                296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+0.0506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         356
_refine_ls_number_parameters     32
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0515
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63918(9) 0.95126(10) 0.2500 0.00597(19) Uani 0.9167 2 d DS T P . .
Al1 Al 0.3333 0.6667 -0.05535(11) 0.0052(2) Uani 0.875 3 d S T P . .
O1 O 0.6160(3) 1.1347(3) 0.2500 0.0125(4) Uani 1 2 d S T P . .
O2 O 0.55760(18) 0.83422(18) 0.07085(17) 0.0146(3) Uani 1 1 d . . . . .
O3 O 0.8511(19) 1.029(2) 0.2500 0.056(5) Uani 0.208(8) 2 d DS T . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.461(13) . ?
P1 O2 1.5081(13) 10_556 ?
P1 O2 1.5081(13) . ?
P1 O1 1.5427(19) . ?
Al1 O2 1.8228(13) 3_565 ?
Al1 O2 1.8228(13) . ?
Al1 O2 1.8228(13) 2_665 ?
Al1 O1 1.9683(14) 9_655 ?
Al1 O1 1.9683(14) 8_455 ?
Al1 O1 1.9683(14) 7_675 ?
Al1 Al1 2.7531(16) 10 ?
O1 Al1 1.9684(14) 4_675 ?
O1 Al1 1.9684(14) 7_675 ?

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_3
_geom_angle_publ_flag
O3 P1 O2 107.7(3) . 10_556 ?
O3 P1 O2 107.7(3) . . ?
O2 P1 O2 114.30(10) 10_556 . ?
O3 P1 O1 104.7(6) . . ?
O2 P1 O1 110.98(6) 10_556 . ?
O2 P1 O1 110.98(6) . . ?
O2 Al1 O2 98.07(6) 3_565 . ?
O2 Al1 O2 98.07(6) 3_565 2_665 ?
O2 Al1 O2 98.07(6) . 2_665 ?
O2 Al1 O1 91.69(6) 3_565 9_655 ?
O2 Al1 O1 91.84(6) . 9_655 ?
O2 Al1 O1 164.94(6) 2_665 9_655 ?
O2 Al1 O1 91.84(6) 3_565 8_455 ?
O2 Al1 O1 164.94(6) . 8_455 ?
O2 Al1 O1 91.69(6) 2_665 8_455 ?
O1 Al1 O1 76.49(6) 9_655 8_455 ?
O2 Al1 O1 164.94(6) 3_565 7_675 ?
O2 Al1 O1 91.69(6) . 7_675 ?
O2 Al1 O1 91.84(6) 2_665 7_675 ?
O1 Al1 O1 76.49(6) 9_655 7_675 ?
O1 Al1 O1 76.49(6) 8_455 7_675 ?
O2 Al1 Al1 119.32(4) 3_565 10 ?
O2 Al1 Al1 119.32(4) . 10 ?
O2 Al1 Al1 119.32(4) 2_665 10 ?
O1 Al1 Al1 45.62(4) 9_655 10 ?
O1 Al1 Al1 45.62(4) 8_455 10 ?
O1 Al1 Al1 45.63(4) 7_675 10 ?
P1 O1 Al1 132.17(6) . 4_675 ?
P1 O1 Al1 132.17(6) . 7_675 ?
Al1 O1 Al1 88.75(8) 4_675 7_675 ?
P1 O2 Al1 144.65(9) . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.084

