# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2152405'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-09-05 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            'Al Li3 O9.50 P2'
_chemical_formula_weight         261.74

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'
Li Li -0.0003 0.0001 '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      tetragonal
_space_group_IT_number           75
_space_group_name_H-M_alt        'P 4'
_space_group_name_Hall           'P 4'

_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'

_cell_length_a                   10.9897(3)
_cell_length_b                   10.9897(3)
_cell_length_c                   5.9946(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     723.99(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3429
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1289
_reflns_number_gt                1215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.995

_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          
;
 Refined as a 2-component perfect 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)+(0.1579P)²+0.0185P] 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 467 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1289
_refine_ls_number_parameters     207
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_restrained_S_all      0.809
_refine_ls_shift/su_max          2.088
_refine_ls_shift/su_mean         0.298

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
Al1 Al 0.7485(4) 0.2495(4) 0.1654(10) 0.0091(5) Uani 1 1 d . . . . .
P1A P 1.0055(4) 0.2961(4) 0.4109(8) 0.0150(11) Uani 0.6 1 d . . P . .
P1B P 1.0014(5) 0.2238(6) 0.4135(12) 0.0167(12) Uani 0.4 1 d . . P . .
P2A P 0.4938(4) 0.2024(4) 0.9230(7) 0.0143(9) Uani 0.6 1 d . . P . .
P2B P 0.4973(5) 0.2781(5) 0.9224(11) 0.0152(12) Uani 0.4 1 d . . P . .
O1 O 0.6277(4) 0.2387(4) 0.9456(16) 0.0132(16) Uani 1 1 d . . . . .
O2 O 0.6437(5) 0.2755(4) 0.3891(14) 0.0101(18) Uani 1 1 d . . . . .
O3 O 0.8578(4) 0.2254(4) -0.0580(14) 0.0049(14) Uani 1 1 d . . . . .
O4 O 0.8724(5) 0.2617(5) 0.3855(19) 0.021(2) Uani 1 1 d . . . . .
O5 O 0.4198(8) 0.2449(7) 1.1250(16) 0.0170(15) Uani 1 1 d . . . . .
O6 O 1.0598(8) 0.2552(11) 0.6287(19) 0.037(3) Uani 1 1 d . . . . .
O7 O 1.0782(8) 0.2585(7) 0.2014(15) 0.0170(16) Uani 1 1 d . . . . .
O8 O 0.4405(7) 0.2388(8) 0.7027(18) 0.025(2) Uani 1 1 d . . . . .
O9 O 1.0049(17) 0.4419(15) 0.414(6) 0.050(6) Uani 0.375 1 d . . P . .
O10 O 0.4974(14) 0.0463(14) 0.941(4) 0.037(4) Uani 0.375 1 d . . P . .
O11 O 1.019(12) 0.093(6) 0.363(9) 0.08(3) Uani 0.125 1 d . . P . .
O12 O 0.479(14) 0.397(5) 0.863(8) 0.10(4) Uani 0.125 1 d . . P . .
OW1 O 1.0000 0.0000 -0.092(4) 0.030(3) Uani 1 4 d S T P . .
OW2 O 0.5000 0.5000 0.440(4) 0.047(7) Uani 1 4 d S T P . .
Li1 Li 0.760(2) 0.252(3) 0.683(5) 0.013(3) Uani 1 1 d . . . . .
Li2 Li 1.0220(16) 0.1817(19) -0.056(4) 0.007(6) Uani 0.6 1 d . . P . .
Li3 Li 0.4738(17) 0.320(3) 0.442(4) 0.016(7) Uani 0.6 1 d . . P . .
Li4 Li 0.495(5) 0.168(4) 0.376(11) 0.066(18) Uani 0.4 1 d . . P . .
Li5 Li 1.001(4) 0.327(3) -0.115(9) 0.038(12) Uani 0.4 1 d . . 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
Al1 O2 1.790(8) . ?
Al1 O3 1.819(7) . ?
Al1 O1 1.874(9) 1_554 ?
Al1 O5 1.889(8) 3_654 ?
Al1 O4 1.901(10) . ?
Al1 O7 1.896(8) 3_645 ?
Al1 Li1 2.90(3) 1_554 ?
Al1 Li2 2.93(2) 3_645 ?
Al1 Li3 3.07(2) 3_655 ?
Al1 Li4 3.12(5) 3_655 ?
Al1 Li1 3.10(3) . ?
Al1 Li4 3.18(6) . ?
P1A P1B 0.796(7) . ?
P1A O6 1.504(12) . ?
P1A O4 1.519(7) . ?
P1A O7 1.545(11) . ?
P1A O9 1.603(16) . ?
P1A O11 2.25(7) . ?
P1A Li5 2.86(5) 1_556 ?
P1A Li4 2.91(5) 3_655 ?
P1A Li4 2.91(6) 4_665 ?
P1A Li2 3.08(2) . ?
P1B O11 1.48(7) . ?
P1B O4 1.487(8) . ?
P1B O6 1.482(13) . ?
P1B O7 1.574(11) . ?
P1B Li2 2.86(2) . ?
P1B Li5 3.05(5) 1_556 ?
P2A P2B 0.833(7) . ?
P2A O8 1.499(12) . ?
P2A O1 1.531(6) . ?
P2A O5 1.531(11) . ?
P2A O10 1.719(15) . ?
P2A O12 2.18(5) . ?
P2A Li4 2.74(6) 1_556 ?
P2A Li5 2.90(4) 4_566 ?
P2A Li5 2.97(3) 3_646 ?
P2A Li1 3.05(3) 4_565 ?
P2B O12 1.37(6) . ?
P2B O1 1.503(7) . ?
P2B O8 1.521(12) . ?
P2B O5 1.528(11) . ?
P2B Li3 2.93(3) . ?
P2B Li4 2.98(6) 1_556 ?
P2B Li1 3.08(3) 4_565 ?
O1 Al1 1.874(9) 1_556 ?
O1 Li1 2.15(4) . ?
O2 Li3 1.96(2) . ?
O2 Li4 2.02(5) . ?
O2 Li1 2.19(3) . ?
O2 Li3 2.237(19) 3_655 ?
O3 Li2 1.868(17) . ?
O3 Li1 1.91(3) 1_554 ?
O3 Li5 1.96(4) . ?
O3 Li2 2.277(17) 3_645 ?
O4 Li1 2.17(4) . ?
O4 Li4 2.61(5) 3_655 ?
O5 Al1 1.889(8) 4_566 ?
O5 Li4 1.92(6) 1_556 ?
O5 Li3 2.16(3) 1_556 ?
O6 Li5 1.85(5) 1_556 ?
O6 Li2 2.10(3) 1_556 ?
O6 Li1 2.15(3) 4_665 ?
O7 Li2 1.87(3) . ?
O7 Al1 1.896(8) 4_665 ?
O7 Li5 2.21(6) . ?
O8 Li3 1.84(3) . ?
O8 Li1 2.07(3) 4_565 ?
O8 Li4 2.19(7) . ?
O9 O9 1.28(3) 2_765 ?
O9 Li4 1.93(6) 4_665 ?
O9 Li4 2.00(5) 3_655 ?
O10 O10 1.02(3) 2_655 ?
O10 Li5 1.97(4) 4_566 ?
O10 Li5 2.02(3) 3_646 ?
O11 O11 1.48(8) 3_645 ?
O11 O11 1.48(8) 4_665 ?
O12 O12 1.63(7) 4_565 ?
O12 O12 1.63(7) 3_655 ?
O12 Li3 2.66(6) . ?
OW1 Li2 2.02(2) 4_665 ?
OW1 Li2 2.02(2) 2_755 ?
OW1 Li2 2.02(2) 3_645 ?
OW1 Li2 2.02(2) . ?
OW2 Li3 2.00(3) 2_665 ?
OW2 Li3 2.00(3) 4_565 ?
OW2 Li3 2.00(3) 3_655 ?
OW2 Li3 2.00(3) . ?
Li1 O3 1.91(3) 1_556 ?
Li1 O8 2.07(3) 3_655 ?
Li1 O6 2.15(3) 3_645 ?
Li1 Al1 2.90(3) 1_556 ?
Li1 Li3 2.96(4) 3_655 ?
Li1 Li5 3.03(4) 1_556 ?
Li1 Li2 3.04(3) 3_646 ?
Li1 P2A 3.05(3) 3_655 ?
Li1 P2B 3.08(3) 3_655 ?
Li2 Li5 1.66(5) . ?
Li2 O6 2.10(3) 1_554 ?
Li2 O3 2.277(17) 4_665 ?
Li2 Li2 2.84(3) 4_665 ?
Li2 Li2 2.84(3) 3_645 ?
Li2 Al1 2.93(2) 4_665 ?
Li2 Li1 3.04(3) 4_664 ?
Li3 Li4 1.73(6) . ?
Li3 O5 2.16(3) 1_554 ?
Li3 O2 2.237(19) 4_565 ?
Li3 Li3 2.82(4) 3_655 ?
Li3 Li3 2.82(4) 4_565 ?
Li3 Li1 2.96(4) 4_565 ?
Li3 Al1 3.07(2) 4_565 ?
Li4 O5 1.92(6) 1_554 ?
Li4 O9 1.93(6) 3_645 ?
Li4 O9 2.00(5) 4_565 ?
Li4 O4 2.61(5) 4_565 ?
Li4 P2A 2.74(6) 1_554 ?
Li4 P1A 2.91(5) 4_565 ?
Li4 P1A 2.91(6) 3_645 ?
Li4 P2B 2.98(6) 1_554 ?
Li4 Al1 3.12(5) 4_565 ?
Li5 O6 1.85(5) 1_554 ?
Li5 O10 1.97(4) 3_654 ?
Li5 O10 2.02(3) 4_664 ?
Li5 P1A 2.86(5) 1_554 ?
Li5 P2A 2.90(4) 3_654 ?
Li5 P2A 2.97(3) 4_664 ?
Li5 Li1 3.03(4) 1_554 ?
Li5 P1B 3.05(5) 1_554 ?
Li5 Li1 3.17(5) 4_664 ?

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 Al1 O3 178.5(4) . . ?
O2 Al1 O1 94.7(3) . 1_554 ?
O3 Al1 O1 86.6(4) . 1_554 ?
O2 Al1 O5 87.8(4) . 3_654 ?
O3 Al1 O5 91.4(4) . 3_654 ?
O1 Al1 O5 90.0(4) 1_554 3_654 ?
O2 Al1 O4 86.0(4) . . ?
O3 Al1 O4 92.7(3) . . ?
O1 Al1 O4 179.2(5) 1_554 . ?
O5 Al1 O4 89.5(4) 3_654 . ?
O2 Al1 O7 92.7(4) . 3_645 ?
O3 Al1 O7 88.1(4) . 3_645 ?
O1 Al1 O7 89.3(4) 1_554 3_645 ?
O5 Al1 O7 179.2(7) 3_654 3_645 ?
O4 Al1 O7 91.2(4) . 3_645 ?
O2 Al1 Li1 140.8(7) . 1_554 ?
O3 Al1 Li1 40.2(5) . 1_554 ?
O1 Al1 Li1 47.9(5) 1_554 1_554 ?
O5 Al1 Li1 81.9(8) 3_654 1_554 ?
O4 Al1 Li1 131.4(5) . 1_554 ?
O7 Al1 Li1 97.2(7) 3_645 1_554 ?
O2 Al1 Li2 130.1(4) . 3_645 ?
O3 Al1 Li2 50.9(4) . 3_645 ?
O1 Al1 Li2 79.2(5) 1_554 3_645 ?
O5 Al1 Li2 140.9(5) 3_654 3_645 ?
O4 Al1 Li2 100.8(5) . 3_645 ?
O7 Al1 Li2 38.4(5) 3_645 3_645 ?
Li1 Al1 Li2 62.9(7) 1_554 3_645 ?
O2 Al1 Li3 46.2(5) . 3_655 ?
O3 Al1 Li3 132.7(5) . 3_655 ?
O1 Al1 Li3 104.9(6) 1_554 3_655 ?
O5 Al1 Li3 44.1(6) 3_654 3_655 ?
O4 Al1 Li3 75.2(5) . 3_655 ?
O7 Al1 Li3 136.6(6) 3_645 3_655 ?
Li1 Al1 Li3 122.9(8) 1_554 3_655 ?
Li2 Al1 Li3 174.2(8) 3_645 3_655 ?
O2 Al1 Li4 75.3(11) . 3_655 ?
O3 Al1 Li4 103.3(11) . 3_655 ?
O1 Al1 Li4 123.2(11) 1_554 3_655 ?
O5 Al1 Li4 35.2(13) 3_654 3_655 ?
O4 Al1 Li4 56.4(11) . 3_655 ?
O7 Al1 Li4 145.6(12) 3_645 3_655 ?
Li1 Al1 Li4 112.5(14) 1_554 3_655 ?
Li2 Al1 Li4 147.6(9) 3_645 3_655 ?
Li3 Al1 Li4 32.6(10) 3_655 3_655 ?
O2 Al1 Li1 43.7(5) . . ?
O3 Al1 Li1 135.2(7) . . ?
O1 Al1 Li1 137.1(6) 1_554 . ?
O5 Al1 Li1 96.7(7) 3_654 . ?
O4 Al1 Li1 43.6(6) . . ?
O7 Al1 Li1 84.1(7) 3_645 . ?
Li1 Al1 Li1 175.0(10) 1_554 . ?
Li2 Al1 Li1 116.8(8) 3_645 . ?
Li3 Al1 Li1 57.4(8) 3_655 . ?
Li4 Al1 Li1 64.8(14) 3_655 . ?
O2 Al1 Li4 35.5(10) . . ?
O3 Al1 Li4 146.0(11) . . ?
O1 Al1 Li4 69.1(10) 1_554 . ?
O5 Al1 Li4 111.3(9) 3_654 . ?
O4 Al1 Li4 111.7(10) . . ?
O7 Al1 Li4 68.9(10) 3_645 . ?
Li1 Al1 Li4 116.0(12) 1_554 . ?
Li2 Al1 Li4 99.7(11) 3_645 . ?
Li3 Al1 Li4 78.2(11) 3_655 . ?
Li4 Al1 Li4 110(2) 3_655 . ?
Li1 Al1 Li4 69.0(10) . . ?
P1B P1A O6 73.0(7) . . ?
P1B P1A O4 72.4(6) . . ?
O6 P1A O4 113.3(6) . . ?
P1B P1A O7 77.2(6) . . ?
O6 P1A O7 114.9(4) . . ?
O4 P1A O7 110.5(7) . . ?
P1B P1A O9 176.0(10) . . ?
O6 P1A O9 106.9(13) . . ?
O4 P1A O9 104.2(7) . . ?
O7 P1A O9 106.2(11) . . ?
P1B P1A O11 11(2) . . ?
O6 P1A O11 77.8(19) . . ?
O4 P1A O11 79(3) . . ?
O7 P1A O11 66(2) . . ?
O9 P1A O11 172(2) . . ?
P1B P1A Li5 95.7(10) . 1_556 ?
O6 P1A Li5 35.1(9) . 1_556 ?
O4 P1A Li5 96.5(10) . 1_556 ?
O7 P1A Li5 148.0(11) . 1_556 ?
O9 P1A Li5 82.4(14) . 1_556 ?
O11 P1A Li5 104.3(18) . 1_556 ?
P1B P1A Li4 135.6(14) . 3_655 ?
O6 P1A Li4 123.1(12) . 3_655 ?
O4 P1A Li4 63.2(11) . 3_655 ?
O7 P1A Li4 118.8(13) . 3_655 ?
O9 P1A Li4 41.1(13) . 3_655 ?
O11 P1A Li4 141(3) . 3_655 ?
Li5 P1A Li4 88.2(14) 1_556 3_655 ?
P1B P1A Li4 145.3(11) . 4_665 ?
O6 P1A Li4 93.1(12) . 4_665 ?
O4 P1A Li4 141.2(9) . 4_665 ?
O7 P1A Li4 80.5(14) . 4_665 ?
O9 P1A Li4 38.4(11) . 4_665 ?
O11 P1A Li4 137(3) . 4_665 ?
Li5 P1A Li4 89.2(12) 1_556 4_665 ?
Li4 P1A Li4 78.7(15) 3_655 4_665 ?
P1B P1A Li2 67.2(8) . . ?
O6 P1A Li2 130.1(6) . . ?
O4 P1A Li2 82.2(6) . . ?
O7 P1A Li2 28.3(5) . . ?
O9 P1A Li2 114.8(13) . . ?
O11 P1A Li2 58.3(15) . . ?
Li5 P1A Li2 162.6(9) 1_556 . ?
Li4 P1A Li2 106.3(12) 3_655 . ?
Li4 P1A Li2 102.8(13) 4_665 . ?
P1A P1B O11 163(3) . . ?
P1A P1B O4 76.9(6) . . ?
O11 P1B O4 112(5) . . ?
P1A P1B O6 76.1(8) . . ?
O11 P1B O6 110(3) . . ?
O4 P1B O6 116.5(9) . . ?
P1A P1B O7 73.2(6) . . ?
O11 P1B O7 90(3) . . ?
O4 P1B O7 110.6(8) . . ?
O6 P1B O7 114.5(5) . . ?
P1A P1B Li2 97.9(9) . . ?
O11 P1B Li2 68(2) . . ?
O4 P1B Li2 90.6(7) . . ?
O6 P1B Li2 149.3(7) . . ?
O7 P1B Li2 37.0(6) . . ?
P1A P1B Li5 69.2(11) . 1_556 ?
O11 P1B Li5 124(3) . 1_556 ?
O4 P1B Li5 89.9(9) . 1_556 ?
O6 P1B Li5 26.7(9) . 1_556 ?
O7 P1B Li5 131.3(10) . 1_556 ?
Li2 P1B Li5 166.7(10) . 1_556 ?
P2B P2A O8 75.4(6) . . ?
P2B P2A O1 72.2(5) . . ?
O8 P2A O1 112.6(6) . . ?
P2B P2A O5 74.0(6) . . ?
O8 P2A O5 114.1(4) . . ?
O1 P2A O5 111.2(6) . . ?
P2B P2A O10 174.8(10) . . ?
O8 P2A O10 109.3(9) . . ?
O1 P2A O10 103.4(6) . . ?
O5 P2A O10 105.5(9) . . ?
P2B P2A O12 11(3) . . ?
O8 P2A O12 64(2) . . ?
O1 P2A O12 80(4) . . ?
O5 P2A O12 78(2) . . ?
O10 P2A O12 173(2) . . ?
P2B P2A Li4 98.1(11) . 1_556 ?
O8 P2A Li4 155.7(14) . 1_556 ?
O1 P2A Li4 86.7(12) . 1_556 ?
O5 P2A Li4 42.4(13) . 1_556 ?
O10 P2A Li4 78.5(14) . 1_556 ?
O12 P2A Li4 107.4(17) . 1_556 ?
P2B P2A Li5 143.1(9) . 4_566 ?
O8 P2A Li5 83.7(10) . 4_566 ?
O1 P2A Li5 144.6(7) . 4_566 ?
O5 P2A Li5 87.8(12) . 4_566 ?
O10 P2A Li5 41.4(8) . 4_566 ?
O12 P2A Li5 134(4) . 4_566 ?
Li4 P2A Li5 88.6(15) 1_556 4_566 ?
P2B P2A Li5 135.5(11) . 3_646 ?
O8 P2A Li5 113.0(11) . 3_646 ?
O1 P2A Li5 64.2(9) . 3_646 ?
O5 P2A Li5 129.7(11) . 3_646 ?
O10 P2A Li5 41.0(9) . 3_646 ?
O12 P2A Li5 140(4) . 3_646 ?
Li4 P2A Li5 88.2(16) 1_556 3_646 ?
Li5 P2A Li5 80.6(11) 4_566 3_646 ?
P2B P2A Li1 84.5(6) . 4_565 ?
O8 P2A Li1 37.6(6) . 4_565 ?
O1 P2A Li1 147.5(6) . 4_565 ?
O5 P2A Li1 82.6(7) . 4_565 ?
O10 P2A Li1 100.6(8) . 4_565 ?
O12 P2A Li1 74(4) . 4_565 ?
Li4 P2A Li1 119.5(13) 1_556 4_565 ?
Li5 P2A Li1 61.2(8) 4_566 4_565 ?
Li5 P2A Li1 129.9(11) 3_646 4_565 ?
P2A P2B O12 162(4) . . ?
P2A P2B O1 75.9(5) . . ?
O12 P2B O1 116(6) . . ?
P2A P2B O8 72.6(7) . . ?
O12 P2B O8 89(3) . . ?
O1 P2B O8 112.9(7) . . ?
P2A P2B O5 74.4(6) . . ?
O12 P2B O5 111(4) . . ?
O1 P2B O5 112.9(7) . . ?
O8 P2B O5 113.0(4) . . ?
P2A P2B Li3 99.1(9) . . ?
O12 P2B Li3 65(2) . . ?
O1 P2B Li3 102.8(6) . . ?
O8 P2B Li3 32.5(7) . . ?
O5 P2B Li3 140.4(7) . . ?
P2A P2B Li4 65.8(11) . 1_556 ?
O12 P2B Li4 129(2) . 1_556 ?
O1 P2B Li4 78.8(12) . 1_556 ?
O8 P2B Li4 132.3(10) . 1_556 ?
O5 P2B Li4 34.1(12) . 1_556 ?
Li3 P2B Li4 164.2(11) . 1_556 ?
P2A P2B Li1 79.9(6) . 4_565 ?
O12 P2B Li1 83(6) . 4_565 ?
O1 P2B Li1 146.8(6) . 4_565 ?
O8 P2B Li1 36.7(7) . 4_565 ?
O5 P2B Li1 81.4(6) . 4_565 ?
Li3 P2B Li1 59.0(7) . 4_565 ?
Li4 P2B Li1 111.3(10) 1_556 4_565 ?
P2B O1 P2A 31.9(3) . . ?
P2B O1 Al1 136.2(6) . 1_556 ?
P2A O1 Al1 139.4(6) . 1_556 ?
P2B O1 Li1 123.9(9) . . ?
P2A O1 Li1 127.2(10) . . ?
Al1 O1 Li1 91.8(6) 1_556 . ?
Al1 O2 Li3 140.9(9) . . ?
Al1 O2 Li4 113.5(19) . . ?
Li3 O2 Li4 51.8(18) . . ?
Al1 O2 Li1 102.0(8) . . ?
Li3 O2 Li1 117.1(14) . . ?
Li4 O2 Li1 115.8(18) . . ?
Al1 O2 Li3 98.6(8) . 3_655 ?
Li3 O2 Li3 84.4(16) . 3_655 ?
Li4 O2 Li3 136.0(18) . 3_655 ?
Li1 O2 Li3 84.0(11) . 3_655 ?
Al1 O3 Li2 132.2(9) . . ?
Al1 O3 Li1 101.9(9) . 1_554 ?
Li2 O3 Li1 125.9(15) . 1_554 ?
Al1 O3 Li5 125.1(13) . . ?
Li2 O3 Li5 51.2(14) . . ?
Li1 O3 Li5 102.8(18) 1_554 . ?
Al1 O3 Li2 90.8(6) . 3_645 ?
Li2 O3 Li2 86.1(12) . 3_645 ?
Li1 O3 Li2 92.8(10) 1_554 3_645 ?
Li5 O3 Li2 135.6(12) . 3_645 ?
P1B O4 P1A 30.7(3) . . ?
P1B O4 Al1 137.9(7) . . ?
P1A O4 Al1 141.0(8) . . ?
P1B O4 Li1 115.9(10) . . ?
P1A O4 Li1 118.5(10) . . ?
Al1 O4 Li1 99.1(6) . . ?
P1B O4 Li4 116.2(12) . 3_655 ?
P1A O4 Li4 85.5(11) . 3_655 ?
Al1 O4 Li4 86.1(13) . 3_655 ?
Li1 O4 Li4 88.1(15) . 3_655 ?
P2A O5 P2B 31.6(3) . . ?
P2A O5 Al1 129.7(6) . 4_566 ?
P2B O5 Al1 130.2(7) . 4_566 ?
P2A O5 Li4 105(2) . 1_556 ?
P2B O5 Li4 119(2) . 1_556 ?
Al1 O5 Li4 110(2) 4_566 1_556 ?
P2A O5 Li3 132.0(7) . 1_556 ?
P2B O5 Li3 117.1(8) . 1_556 ?
Al1 O5 Li3 98.3(7) 4_566 1_556 ?
Li4 O5 Li3 50.0(18) 1_556 1_556 ?
P1B O6 P1A 30.9(4) . . ?
P1B O6 Li5 132.3(14) . 1_556 ?
P1A O6 Li5 117.1(16) . 1_556 ?
P1B O6 Li2 127.5(8) . 1_556 ?
P1A O6 Li2 144.9(7) . 1_556 ?
Li5 O6 Li2 49.2(17) 1_556 1_556 ?
P1B O6 Li1 122.7(12) . 4_665 ?
P1A O6 Li1 123.0(10) . 4_665 ?
Li5 O6 Li1 104.7(15) 1_556 4_665 ?
Li2 O6 Li1 91.7(10) 1_556 4_665 ?
P1A O7 P1B 29.5(3) . . ?
P1A O7 Li2 128.5(8) . . ?
P1B O7 Li2 112.4(9) . . ?
P1A O7 Al1 128.1(6) . 4_665 ?
P1B O7 Al1 128.0(6) . 4_665 ?
Li2 O7 Al1 102.5(8) . 4_665 ?
P1A O7 Li5 114.0(11) . . ?
P1B O7 Li5 124.7(13) . . ?
Li2 O7 Li5 47.0(11) . . ?
Al1 O7 Li5 107.3(14) 4_665 . ?
P2A O8 P2B 32.0(3) . . ?
P2A O8 Li3 143.2(9) . . ?
P2B O8 Li3 121.0(10) . . ?
P2A O8 Li1 116.3(10) . 4_565 ?
P2B O8 Li1 117.3(12) . 4_565 ?
Li3 O8 Li1 98.4(11) . 4_565 ?
P2A O8 Li4 125.8(13) . . ?
P2B O8 Li4 139.6(14) . . ?
Li3 O8 Li4 50.1(18) . . ?
Li1 O8 Li4 103.0(18) 4_565 . ?
O9 O9 P1A 175(2) 2_765 . ?
O9 O9 Li4 74(2) 2_765 4_665 ?
P1A O9 Li4 110.6(18) . 4_665 ?
O9 O9 Li4 68(2) 2_765 3_655 ?
P1A O9 Li4 107.2(18) . 3_655 ?
Li4 O9 Li4 139.7(18) 4_665 3_655 ?
O10 O10 P2A 176.0(14) 2_655 . ?
O10 O10 Li5 78(2) 2_655 4_566 ?
P2A O10 Li5 103.3(13) . 4_566 ?
O10 O10 Li5 73(2) 2_655 3_646 ?
P2A O10 Li5 105.0(13) . 3_646 ?
Li5 O10 Li5 144(2) 4_566 3_646 ?
P1B O11 O11 115(10) . 3_645 ?
P1B O11 O11 152(10) . 4_665 ?
O11 O11 O11 90.001(11) 3_645 4_665 ?
P1B O11 P1A 5.9(11) . . ?
O11 O11 P1A 119(10) 3_645 . ?
O11 O11 P1A 150(10) 4_665 . ?
P2B O12 O12 151(10) . 4_565 ?
P2B O12 O12 114(10) . 3_655 ?
O12 O12 O12 90.00(3) 4_565 3_655 ?
P2B O12 P2A 7.0(15) . . ?
O12 O12 P2A 149(10) 4_565 . ?
O12 O12 P2A 119(10) 3_655 . ?
P2B O12 Li3 87(2) . . ?
O12 O12 Li3 105(4) 4_565 . ?
O12 O12 Li3 101(5) 3_655 . ?
P2A O12 Li3 81.1(17) . . ?
Li2 OW1 Li2 89.3(2) 4_665 2_755 ?
Li2 OW1 Li2 167.7(19) 4_665 3_645 ?
Li2 OW1 Li2 89.3(2) 2_755 3_645 ?
Li2 OW1 Li2 89.3(2) 4_665 . ?
Li2 OW1 Li2 167.7(19) 2_755 . ?
Li2 OW1 Li2 89.3(2) 3_645 . ?
Li3 OW2 Li3 89.998(18) 2_665 4_565 ?
Li3 OW2 Li3 90.00(2) 2_665 3_655 ?
Li3 OW2 Li3 179(2) 4_565 3_655 ?
Li3 OW2 Li3 179(2) 2_665 . ?
Li3 OW2 Li3 90.00(2) 4_565 . ?
Li3 OW2 Li3 89.997(17) 3_655 . ?
O3 Li1 O8 95.9(12) 1_556 3_655 ?
O3 Li1 O6 90.8(11) 1_556 3_645 ?
O8 Li1 O6 173.2(14) 3_655 3_645 ?
O3 Li1 O1 76.9(13) 1_556 . ?
O8 Li1 O1 91.8(14) 3_655 . ?
O6 Li1 O1 89.4(10) 3_645 . ?
O3 Li1 O2 177.4(15) 1_556 . ?
O8 Li1 O2 86.2(10) 3_655 . ?
O6 Li1 O2 87.0(10) 3_645 . ?
O1 Li1 O2 101.6(9) . . ?
O3 Li1 O4 110.8(11) 1_556 . ?
O8 Li1 O4 89.8(11) 3_655 . ?
O6 Li1 O4 88.2(14) 3_645 . ?
O1 Li1 O4 171.9(12) . . ?
O2 Li1 O4 70.5(11) . . ?
O3 Li1 Al1 37.9(7) 1_556 1_556 ?
O8 Li1 Al1 87.3(12) 3_655 1_556 ?
O6 Li1 Al1 97.9(11) 3_645 1_556 ?
O1 Li1 Al1 40.3(7) . 1_556 ?
O2 Li1 Al1 141.1(14) . 1_556 ?
O4 Li1 Al1 147.8(9) . 1_556 ?
O3 Li1 Li3 133.6(12) 1_556 3_655 ?
O8 Li1 Li3 37.8(7) 3_655 3_655 ?
O6 Li1 Li3 135.5(11) 3_645 3_655 ?
O1 Li1 Li3 102.2(11) . 3_655 ?
O2 Li1 Li3 48.7(7) . 3_655 ?
O4 Li1 Li3 74.4(10) . 3_655 ?
Al1 Li1 Li3 118.8(12) 1_556 3_655 ?
O3 Li1 Li5 39.2(11) 1_556 1_556 ?
O8 Li1 Li5 72.5(10) 3_655 1_556 ?
O6 Li1 Li5 113.4(11) 3_645 1_556 ?
O1 Li1 Li5 108.5(15) . 1_556 ?
O2 Li1 Li5 143.2(18) . 1_556 ?
O4 Li1 Li5 79.6(13) . 1_556 ?
Al1 Li1 Li5 68.9(12) 1_556 1_556 ?
Li3 Li1 Li5 103.4(13) 3_655 1_556 ?
O3 Li1 Li2 48.4(7) 1_556 3_646 ?
O8 Li1 Li2 143.0(13) 3_655 3_646 ?
O6 Li1 Li2 43.5(8) 3_645 3_646 ?
O1 Li1 Li2 73.0(9) . 3_646 ?
O2 Li1 Li2 129.3(11) . 3_646 ?
O4 Li1 Li2 110.0(11) . 3_646 ?
Al1 Li1 Li2 59.1(7) 1_556 3_646 ?
Li3 Li1 Li2 174.7(12) 3_655 3_646 ?
Li5 Li1 Li2 80.6(11) 1_556 3_646 ?
O3 Li1 P2A 71.0(8) 1_556 3_655 ?
O8 Li1 P2A 26.2(6) 3_655 3_655 ?
O6 Li1 P2A 160.1(13) 3_645 3_655 ?
O1 Li1 P2A 78.8(10) . 3_655 ?
O2 Li1 P2A 110.9(11) . 3_655 ?
O4 Li1 P2A 105.6(9) . 3_655 ?
Al1 Li1 P2A 62.8(7) 1_556 3_655 ?
Li3 Li1 P2A 63.6(7) 3_655 3_655 ?
Li5 Li1 P2A 56.9(7) 1_556 3_655 ?
Li2 Li1 P2A 116.9(9) 3_646 3_655 ?
O3 Li1 P2B 80.3(10) 1_556 3_655 ?
O8 Li1 P2B 26.0(6) 3_655 3_655 ?
O6 Li1 P2B 157.1(15) 3_645 3_655 ?
O1 Li1 P2B 68.1(9) . 3_655 ?
O2 Li1 P2B 101.1(10) . 3_655 ?
O4 Li1 P2B 114.7(10) . 3_655 ?
Al1 Li1 P2B 62.4(7) 1_556 3_655 ?
Li3 Li1 P2B 57.9(7) 3_655 3_655 ?
Li5 Li1 P2B 72.2(8) 1_556 3_655 ?
Li2 Li1 P2B 121.0(10) 3_646 3_655 ?
P2A Li1 P2B 15.62(19) 3_655 3_655 ?
Li5 Li2 O3 67.3(16) . . ?
Li5 Li2 O7 77.5(19) . . ?
O3 Li2 O7 102.0(10) . . ?
Li5 Li2 OW1 156(2) . . ?
O3 Li2 OW1 97.9(9) . . ?
O7 Li2 OW1 125.1(14) . . ?
Li5 Li2 O6 58(2) . 1_554 ?
O3 Li2 O6 95.0(11) . 1_554 ?
O7 Li2 O6 120.4(11) . 1_554 ?
OW1 Li2 O6 107.9(12) . 1_554 ?
Li5 Li2 O3 108.7(18) . 4_665 ?
O3 Li2 O3 176.0(12) . 4_665 ?
O7 Li2 O3 76.4(8) . 4_665 ?
OW1 Li2 O3 85.9(7) . 4_665 ?
O6 Li2 O3 82.8(7) 1_554 4_665 ?
Li5 Li2 Li2 148.0(19) . 4_665 ?
O3 Li2 Li2 143.0(9) . 4_665 ?
O7 Li2 Li2 98.8(8) . 4_665 ?
OW1 Li2 Li2 45.33(10) . 4_665 ?
O6 Li2 Li2 100.4(7) 1_554 4_665 ?
O3 Li2 Li2 40.9(7) 4_665 4_665 ?
Li5 Li2 Li2 119.1(19) . 3_645 ?
O3 Li2 Li2 53.0(9) . 3_645 ?
O7 Li2 Li2 122.7(8) . 3_645 ?
OW1 Li2 Li2 45.33(10) . 3_645 ?
O6 Li2 Li2 113.2(7) 1_554 3_645 ?
O3 Li2 Li2 130.9(7) 4_665 3_645 ?
Li2 Li2 Li2 89.999(1) 4_665 3_645 ?
Li5 Li2 P1B 92(2) . . ?
O3 Li2 P1B 83.5(8) . . ?
O7 Li2 P1B 30.5(5) . . ?
OW1 Li2 P1B 104.8(11) . . ?
O6 Li2 P1B 147.1(11) 1_554 . ?
O3 Li2 P1B 96.5(8) 4_665 . ?
Li2 Li2 P1B 100.2(4) 4_665 . ?
Li2 Li2 P1B 92.1(5) 3_645 . ?
Li5 Li2 Al1 87.8(17) . 4_665 ?
O3 Li2 Al1 139.3(10) . 4_665 ?
O7 Li2 Al1 39.1(5) . 4_665 ?
OW1 Li2 Al1 114.1(8) . 4_665 ?
O6 Li2 Al1 98.0(7) 1_554 4_665 ?
O3 Li2 Al1 38.3(4) 4_665 4_665 ?
Li2 Li2 Al1 71.4(6) 4_665 4_665 ?
Li2 Li2 Al1 146.3(5) 3_645 4_665 ?
P1B Li2 Al1 65.1(5) . 4_665 ?
Li5 Li2 Li1 78.7(19) . 4_664 ?
O3 Li2 Li1 138.3(12) . 4_664 ?
O7 Li2 Li1 93.2(10) . 4_664 ?
OW1 Li2 Li1 104.6(8) . 4_664 ?
O6 Li2 Li1 44.8(6) 1_554 4_664 ?
O3 Li2 Li1 38.9(6) 4_665 4_664 ?
Li2 Li2 Li1 69.7(8) 4_665 4_664 ?
Li2 Li2 Li1 141.6(7) 3_645 4_664 ?
P1B Li2 Li1 122.5(9) . 4_664 ?
Al1 Li2 Li1 58.0(7) 4_665 4_664 ?
Li5 Li2 P1A 78(2) . . ?
O3 Li2 P1A 81.0(7) . . ?
O7 Li2 P1A 23.1(4) . . ?
OW1 Li2 P1A 119.6(11) . . ?
O6 Li2 P1A 132.4(10) 1_554 . ?
O3 Li2 P1A 98.0(7) 4_665 . ?
Li2 Li2 P1A 111.0(4) 4_665 . ?
Li2 Li2 P1A 101.9(5) 3_645 . ?
P1B Li2 P1A 14.85(18) . . ?
Al1 Li2 P1A 62.0(4) 4_665 . ?
Li1 Li2 P1A 115.6(8) 4_664 . ?
Li4 Li3 O8 76(3) . . ?
Li4 Li3 O2 65.9(19) . . ?
O8 Li3 O2 101.9(11) . . ?
Li4 Li3 OW2 159(3) . . ?
O8 Li3 OW2 121.1(18) . . ?
O2 Li3 OW2 96.3(11) . . ?
Li4 Li3 O5 58(2) . 1_554 ?
O8 Li3 O5 120.5(15) . 1_554 ?
O2 Li3 O5 91.3(12) . 1_554 ?
OW2 Li3 O5 114.4(15) . 1_554 ?
Li4 Li3 O2 106(2) . 4_565 ?
O8 Li3 O2 90.8(10) . 4_565 ?
O2 Li3 O2 161.9(16) . 4_565 ?
OW2 Li3 O2 88.0(9) . 4_565 ?
O5 Li3 O2 71.0(8) 1_554 4_565 ?
Li4 Li3 O12 121(3) . . ?
O8 Li3 O12 49.7(13) . . ?
O2 Li3 O12 102(4) . . ?
OW2 Li3 O12 71.9(16) . . ?
O5 Li3 O12 165(3) 1_554 . ?
O2 Li3 O12 96(3) 4_565 . ?
Li4 Li3 Li3 118(2) . 3_655 ?
O8 Li3 Li3 116.8(9) . 3_655 ?
O2 Li3 Li3 52.0(11) . 3_655 ?
OW2 Li3 Li3 45.001(11) . 3_655 ?
O5 Li3 Li3 116.7(7) 1_554 3_655 ?
O2 Li3 Li3 132.4(9) 4_565 3_655 ?
O12 Li3 Li3 78(3) . 3_655 ?
Li4 Li3 Li3 149(2) . 4_565 ?
O8 Li3 Li3 105.8(10) . 4_565 ?
O2 Li3 Li3 140.5(10) . 4_565 ?
OW2 Li3 Li3 45.001(11) . 4_565 ?
O5 Li3 Li3 98.3(8) 1_554 4_565 ?
O2 Li3 Li3 43.6(9) 4_565 4_565 ?
O12 Li3 Li3 76(2) . 4_565 ?
Li3 Li3 Li3 89.999(1) 3_655 4_565 ?
Li4 Li3 P2B 93(2) . . ?
O8 Li3 P2B 26.4(6) . . ?
O2 Li3 P2B 92.1(9) . . ?
OW2 Li3 P2B 98.6(13) . . ?
O5 Li3 P2B 146.2(12) 1_554 . ?
O2 Li3 P2B 104.8(9) 4_565 . ?
O12 Li3 P2B 27.8(13) . . ?
Li3 Li3 P2B 91.3(6) 3_655 . ?
Li3 Li3 P2B 100.4(5) 4_565 . ?
Li4 Li3 Li1 86(3) . 4_565 ?
O8 Li3 Li1 43.8(7) . 4_565 ?
O2 Li3 Li1 142.1(12) . 4_565 ?
OW2 Li3 Li1 114.6(11) . 4_565 ?
O5 Li3 Li1 95.1(11) 1_554 4_565 ?
O2 Li3 Li1 47.3(7) 4_565 4_565 ?
O12 Li3 Li1 70(3) . 4_565 ?
Li3 Li3 Li1 146.8(8) 3_655 4_565 ?
Li3 Li3 Li1 75.4(8) 4_565 4_565 ?
P2B Li3 Li1 63.1(8) . 4_565 ?
Li4 Li3 Al1 75.4(19) . 4_565 ?
O8 Li3 Al1 100.4(10) . 4_565 ?
O2 Li3 Al1 128.1(13) . 4_565 ?
OW2 Li3 Al1 110.9(10) . 4_565 ?
O5 Li3 Al1 37.6(4) 1_554 4_565 ?
O2 Li3 Al1 35.3(4) 4_565 4_565 ?
O12 Li3 Al1 128(3) . 4_565 ?
Li3 Li3 Al1 142.3(5) 3_655 4_565 ?
Li3 Li3 Al1 73.6(8) 4_565 4_565 ?
P2B Li3 Al1 124.4(8) . 4_565 ?
Li1 Li3 Al1 61.9(7) 4_565 4_565 ?
Li3 Li4 O5 72(2) . 1_554 ?
Li3 Li4 O9 156(3) . 3_645 ?
O5 Li4 O9 131(3) 1_554 3_645 ?
Li3 Li4 O9 148(4) . 4_565 ?
O5 Li4 O9 112(2) 1_554 4_565 ?
O9 Li4 O9 37.9(12) 3_645 4_565 ?
Li3 Li4 O2 62.4(16) . . ?
O5 Li4 O2 97(2) 1_554 . ?
O9 Li4 O2 104(3) 3_645 . ?
O9 Li4 O2 142(3) 4_565 . ?
Li3 Li4 O8 54(2) . . ?
O5 Li4 O8 115(3) 1_554 . ?
O9 Li4 O8 109(3) 3_645 . ?
O9 Li4 O8 99(3) 4_565 . ?
O2 Li4 O8 88.9(19) . . ?
Li3 Li4 O4 91(3) . 4_565 ?
O5 Li4 O4 70.5(16) 1_554 4_565 ?
O9 Li4 O4 101.0(19) 3_645 4_565 ?
O9 Li4 O4 63.1(15) 4_565 4_565 ?
O2 Li4 O4 154(3) . 4_565 ?
O8 Li4 O4 77(2) . 4_565 ?
Li3 Li4 P2A 95(3) . 1_554 ?
O5 Li4 P2A 32.6(12) 1_554 1_554 ?
O9 Li4 P2A 104(3) 3_645 1_554 ?
O9 Li4 P2A 104(2) 4_565 1_554 ?
O2 Li4 P2A 88(2) . 1_554 ?
O8 Li4 P2A 147(2) . 1_554 ?
O4 Li4 P2A 92.2(16) 4_565 1_554 ?
Li3 Li4 P1A 121(3) . 4_565 ?
O5 Li4 P1A 91.1(17) 1_554 4_565 ?
O9 Li4 P1A 69.7(14) 3_645 4_565 ?
O9 Li4 P1A 31.7(9) 4_565 4_565 ?
O2 Li4 P1A 172(3) . 4_565 ?
O8 Li4 P1A 88(2) . 4_565 ?
O4 Li4 P1A 31.3(6) 4_565 4_565 ?
P2A Li4 P1A 99.0(15) 1_554 4_565 ?
Li3 Li4 P1A 133(2) . 3_645 ?
O5 Li4 P1A 132(3) 1_554 3_645 ?
O9 Li4 P1A 31.0(10) 3_645 3_645 ?
O9 Li4 P1A 68.9(15) 4_565 3_645 ?
O2 Li4 P1A 73.7(17) . 3_645 ?
O8 Li4 P1A 112(2) . 3_645 ?
O4 Li4 P1A 132.0(18) 4_565 3_645 ?
P2A Li4 P1A 99(2) 1_554 3_645 ?
P1A Li4 P1A 100.7(15) 4_565 3_645 ?
Li3 Li4 P2B 80(2) . 1_554 ?
O5 Li4 P2B 26.6(11) 1_554 1_554 ?
O9 Li4 P2B 119(3) 3_645 1_554 ?
O9 Li4 P2B 119(2) 4_565 1_554 ?
O2 Li4 P2B 77.9(19) . 1_554 ?
O8 Li4 P2B 132(2) . 1_554 ?
O4 Li4 P2B 95.5(16) 4_565 1_554 ?
P2A Li4 P2B 16.1(4) 1_554 1_554 ?
P1A Li4 P2B 109.7(16) 4_565 1_554 ?
P1A Li4 P2B 108(2) 3_645 1_554 ?
Li3 Li4 Al1 72.0(19) . 4_565 ?
O5 Li4 Al1 34.6(10) 1_554 4_565 ?
O9 Li4 Al1 129(2) 3_645 4_565 ?
O9 Li4 Al1 94.1(17) 4_565 4_565 ?
O2 Li4 Al1 123(2) . 4_565 ?
O8 Li4 Al1 91(2) . 4_565 ?
O4 Li4 Al1 37.4(7) 4_565 4_565 ?
P2A Li4 Al1 63.4(11) 1_554 4_565 ?
P1A Li4 Al1 64.6(10) 4_565 4_565 ?
P1A Li4 Al1 153(2) 3_645 4_565 ?
P2B Li4 Al1 61.1(10) 1_554 4_565 ?
Li2 Li5 O6 73.2(16) . 1_554 ?
Li2 Li5 O3 61.5(15) . . ?
O6 Li5 O3 100.3(14) 1_554 . ?
Li2 Li5 O10 157(4) . 3_654 ?
O6 Li5 O10 130(3) 1_554 3_654 ?
O3 Li5 O10 108(2) . 3_654 ?
Li2 Li5 O10 149(3) . 4_664 ?
O6 Li5 O10 117(3) 1_554 4_664 ?
O3 Li5 O10 136(2) . 4_664 ?
O10 Li5 O10 29.6(9) 3_654 4_664 ?
Li2 Li5 O7 55(2) . . ?
O6 Li5 O7 116(2) 1_554 . ?
O3 Li5 O7 88(2) . . ?
O10 Li5 O7 106(2) 3_654 . ?
O10 Li5 O7 95.2(18) 4_664 . ?
Li2 Li5 P1A 95.2(18) . 1_554 ?
O6 Li5 P1A 27.9(10) 1_554 1_554 ?
O3 Li5 P1A 96.7(14) . 1_554 ?
O10 Li5 P1A 107(2) 3_654 1_554 ?
O10 Li5 P1A 106(2) 4_664 1_554 ?
O7 Li5 P1A 143.4(18) . 1_554 ?
Li2 Li5 P2A 135(2) . 3_654 ?
O6 Li5 P2A 127(2) 1_554 3_654 ?
O3 Li5 P2A 74.2(13) . 3_654 ?
O10 Li5 P2A 35.3(8) 3_654 3_654 ?
O10 Li5 P2A 64.9(11) 4_664 3_654 ?
O7 Li5 P2A 116(2) . 3_654 ?
P1A Li5 P2A 99.6(16) 1_554 3_654 ?
Li2 Li5 P2A 121(2) . 4_664 ?
O6 Li5 P2A 95.0(18) 1_554 4_664 ?
O3 Li5 P2A 164(2) . 4_664 ?
O10 Li5 P2A 63.6(9) 3_654 4_664 ?
O10 Li5 P2A 34.0(7) 4_664 4_664 ?
O7 Li5 P2A 82.8(12) . 4_664 ?
P1A Li5 P2A 98.2(17) 1_554 4_664 ?
P2A Li5 P2A 98.7(9) 3_654 4_664 ?
Li2 Li5 Li1 86.7(16) . 1_554 ?
O6 Li5 Li1 81.7(15) 1_554 1_554 ?
O3 Li5 Li1 38.0(10) . 1_554 ?
O10 Li5 Li1 95.5(16) 3_654 1_554 ?
O10 Li5 Li1 122.9(19) 4_664 1_554 ?
O7 Li5 Li1 126(2) . 1_554 ?
P1A Li5 Li1 65.4(12) 1_554 1_554 ?
P2A Li5 Li1 61.9(9) 3_654 1_554 ?
P2A Li5 Li1 150(2) 4_664 1_554 ?
Li2 Li5 P1B 80.5(16) . 1_554 ?
O6 Li5 P1B 21.1(7) 1_554 1_554 ?
O3 Li5 P1B 87.0(12) . 1_554 ?
O10 Li5 P1B 121(3) 3_654 1_554 ?
O10 Li5 P1B 121(3) 4_664 1_554 ?
O7 Li5 P1B 131.8(15) . 1_554 ?
P1A Li5 P1B 15.1(3) 1_554 1_554 ?
P2A Li5 P1B 108.0(16) 3_654 1_554 ?
P2A Li5 P1B 108.5(17) 4_664 1_554 ?
Li1 Li5 P1B 61.8(11) 1_554 1_554 ?
Li2 Li5 Li1 70.4(16) . 4_664 ?
O6 Li5 Li1 41.0(10) 1_554 4_664 ?
O3 Li5 Li1 126.3(13) . 4_664 ?
O10 Li5 Li1 125.7(19) 3_654 4_664 ?
O10 Li5 Li1 97.9(17) 4_664 4_664 ?
O7 Li5 Li1 83.7(15) . 4_664 ?
P1A Li5 Li1 64.4(11) 1_554 4_664 ?
P2A Li5 Li1 153(2) 3_654 4_664 ?
P2A Li5 Li1 65.2(11) 4_664 4_664 ?
Li1 Li5 Li1 121.7(18) 1_554 4_664 ?
P1B Li5 Li1 61.9(10) 1_554 4_664 ?

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.117



####################################################################### 
# 
# 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 2152406'
loop_
_audit_author_name
_audit_author_address
'Yucheng Hao'
;Hefei University
China
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-09-05 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            'Al Na O7 P2'
_chemical_formula_weight         223.91

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'
Na Na 0.0362 0.0249 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.3960(6)
_cell_length_b                   9.7388(7)
_cell_length_c                   8.2067(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.039(9)
_cell_angle_gamma                90
_cell_volume                     568.10(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2217
_cell_measurement_theta_min      3.5350
_cell_measurement_theta_max      29.1020

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_F_000             440
_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    0.980
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2718
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         24.376
_diffrn_reflns_theta_full        24.376
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2718
_reflns_number_gt                2375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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)+(0.1628P)²] 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         2718
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2135
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_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 0.2278(2) 0.10401(12) 0.63777(17) 0.0179(8) Uani 1 1 d . . . . .
Al1 Al 0.0000 0.1406(2) 0.2500 0.0160(9) Uani 1 2 d S T P . .
Na1 Na 0.2500 0.2500 1.0000 0.0679(17) Uani 1 2 d S . P . .
O1 O 0.0629(6) 0.1479(3) 0.4923(5) 0.0184(12) Uani 1 1 d . . . . .
O2 O 0.3164(5) 0.2241(4) 0.7502(4) 0.0206(12) Uani 1 1 d . . . . .
O3 O 0.1796(7) -0.0040(5) 0.7502(6) 0.0411(16) Uani 1 1 d . . . . .
O4 O 0.3668(18) 0.0225(14) 0.5693(19) 0.070(4) Uani 0.5 1 d . . 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 1.506(5) . ?
P1 O1 1.513(4) . ?
P1 O2 1.521(4) . ?
P1 O4 1.524(14) . ?
P1 Na1 3.2582(14) . ?
Al1 O3 1.880(4) 5_556 ?
Al1 O3 1.880(4) 6 ?
Al1 O2 1.893(4) 7_556 ?
Al1 O2 1.893(4) 8_455 ?
Al1 O1 1.914(4) . ?
Al1 O1 1.914(4) 2 ?
Al1 Na1 3.2952(7) 1_554 ?
Al1 Na1 3.2952(7) 2_556 ?
Na1 O2 2.250(4) 7_557 ?
Na1 O2 2.250(4) . ?
Na1 O1 2.536(4) 8_556 ?
Na1 O1 2.536(4) 2_556 ?
Na1 O4 2.800(14) 6_556 ?
Na1 O4 2.800(14) 4_556 ?
Na1 P1 3.2582(14) 7_557 ?
Na1 Al1 3.2953(7) 7_556 ?
Na1 Al1 3.2953(7) 1_556 ?
O1 Na1 2.536(4) 2_556 ?
O2 Al1 1.893(4) 7_556 ?
O3 Al1 1.880(4) 5_556 ?
O4 Na1 2.800(14) 4_546 ?

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 O1 113.9(2) . . ?
O3 P1 O2 107.5(2) . . ?
O1 P1 O2 112.3(2) . . ?
O3 P1 O4 99.2(6) . . ?
O1 P1 O4 109.6(6) . . ?
O2 P1 O4 113.8(5) . . ?
O3 P1 Na1 72.9(2) . . ?
O1 P1 Na1 115.01(17) . . ?
O2 P1 Na1 37.46(15) . . ?
O4 P1 Na1 134.0(5) . . ?
O3 Al1 O3 89.9(3) 5_556 6 ?
O3 Al1 O2 179.1(2) 5_556 7_556 ?
O3 Al1 O2 89.2(2) 6 7_556 ?
O3 Al1 O2 89.2(2) 5_556 8_455 ?
O3 Al1 O2 179.1(2) 6 8_455 ?
O2 Al1 O2 91.8(2) 7_556 8_455 ?
O3 Al1 O1 89.77(19) 5_556 . ?
O3 Al1 O1 93.23(18) 6 . ?
O2 Al1 O1 90.39(16) 7_556 . ?
O2 Al1 O1 86.66(16) 8_455 . ?
O3 Al1 O1 93.23(18) 5_556 2 ?
O3 Al1 O1 89.77(19) 6 2 ?
O2 Al1 O1 86.66(16) 7_556 2 ?
O2 Al1 O1 90.39(16) 8_455 2 ?
O1 Al1 O1 175.8(2) . 2 ?
O3 Al1 Na1 138.26(17) 5_556 1_554 ?
O3 Al1 Na1 73.22(18) 6 1_554 ?
O2 Al1 Na1 41.24(11) 7_556 1_554 ?
O2 Al1 Na1 107.57(13) 8_455 1_554 ?
O1 Al1 Na1 128.14(12) . 1_554 ?
O1 Al1 Na1 50.09(12) 2 1_554 ?
O3 Al1 Na1 73.22(18) 5_556 2_556 ?
O3 Al1 Na1 138.26(17) 6 2_556 ?
O2 Al1 Na1 107.57(13) 7_556 2_556 ?
O2 Al1 Na1 41.24(11) 8_455 2_556 ?
O1 Al1 Na1 50.09(12) . 2_556 ?
O1 Al1 Na1 128.14(12) 2 2_556 ?
Na1 Al1 Na1 142.29(7) 1_554 2_556 ?
O2 Na1 O2 180.0 7_557 . ?
O2 Na1 O1 114.14(13) 7_557 8_556 ?
O2 Na1 O1 65.86(13) . 8_556 ?
O2 Na1 O1 65.86(13) 7_557 2_556 ?
O2 Na1 O1 114.14(13) . 2_556 ?
O1 Na1 O1 180.0 8_556 2_556 ?
O2 Na1 O4 93.1(3) 7_557 6_556 ?
O2 Na1 O4 86.9(3) . 6_556 ?
O1 Na1 O4 98.3(3) 8_556 6_556 ?
O1 Na1 O4 81.7(3) 2_556 6_556 ?
O2 Na1 O4 86.9(3) 7_557 4_556 ?
O2 Na1 O4 93.1(3) . 4_556 ?
O1 Na1 O4 81.7(3) 8_556 4_556 ?
O1 Na1 O4 98.3(3) 2_556 4_556 ?
O4 Na1 O4 180.0 6_556 4_556 ?
O2 Na1 P1 24.28(9) 7_557 7_557 ?
O2 Na1 P1 155.72(9) . 7_557 ?
O1 Na1 P1 92.02(9) 8_556 7_557 ?
O1 Na1 P1 87.98(9) 2_556 7_557 ?
O4 Na1 P1 107.1(3) 6_556 7_557 ?
O4 Na1 P1 72.9(3) 4_556 7_557 ?
O2 Na1 P1 155.72(9) 7_557 . ?
O2 Na1 P1 24.28(9) . . ?
O1 Na1 P1 87.98(9) 8_556 . ?
O1 Na1 P1 92.02(9) 2_556 . ?
O4 Na1 P1 72.9(3) 6_556 . ?
O4 Na1 P1 107.1(3) 4_556 . ?
P1 Na1 P1 180.0 7_557 . ?
O2 Na1 Al1 146.32(9) 7_557 7_556 ?
O2 Na1 Al1 33.68(9) . 7_556 ?
O1 Na1 Al1 35.39(8) 8_556 7_556 ?
O1 Na1 Al1 144.61(8) 2_556 7_556 ?
O4 Na1 Al1 103.8(3) 6_556 7_556 ?
O4 Na1 Al1 76.2(3) 4_556 7_556 ?
P1 Na1 Al1 122.11(3) 7_557 7_556 ?
P1 Na1 Al1 57.89(3) . 7_556 ?
O2 Na1 Al1 33.68(9) 7_557 1_556 ?
O2 Na1 Al1 146.32(9) . 1_556 ?
O1 Na1 Al1 144.61(8) 8_556 1_556 ?
O1 Na1 Al1 35.39(8) 2_556 1_556 ?
O4 Na1 Al1 76.2(3) 6_556 1_556 ?
O4 Na1 Al1 103.8(3) 4_556 1_556 ?
P1 Na1 Al1 57.89(3) 7_557 1_556 ?
P1 Na1 Al1 122.11(3) . 1_556 ?
Al1 Na1 Al1 180.0 7_556 1_556 ?
P1 O1 Al1 136.1(3) . . ?
P1 O1 Na1 129.3(2) . 2_556 ?
Al1 O1 Na1 94.52(15) . 2_556 ?
P1 O2 Al1 136.3(3) . 7_556 ?
P1 O2 Na1 118.3(2) . . ?
Al1 O2 Na1 105.07(15) 7_556 . ?
P1 O3 Al1 141.4(3) . 5_556 ?
P1 O4 Na1 111.5(7) . 4_546 ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.192



