# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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. 
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data_D8_5965_a
_database_code_depnum_ccdc_archive 'CCDC 2484978'
loop_
_audit_author_name
_audit_author_address
'Duminda Liurukara'
;Oak Ridge National laboratory
United States of America
;
_audit_update_record             
;
2025-09-03 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'As Co H Na O'
_chemical_formula_weight         173.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   14.5885(9)
_cell_length_b                   5.9376(3)
_cell_length_c                   5.0992(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.631(2)
_cell_angle_gamma                90
_cell_volume                     429.26(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(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    2.690
_exptl_crystal_F_000             320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    11.535
_shelx_estimated_absorpt_T_min   0.194
_shelx_estimated_absorpt_T_max   0.463
_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      299(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            2114
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.873
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.847
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.847
_reflns_number_total             429
_reflns_number_gt                426
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0570P)²+0.5137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         429
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_restrained_S_all      1.561
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.003

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
As1 As 0.37411(2) 0.500000 -0.09027(6) 0.00641(19) Uani 1 2 d S T P . .
Co1 Co 0.500000 1.000000 1.000000 0.0081(2) Uani 1 4 d S T P . .
Co2 Co 0.500000 0.73561(7) 0.500000 0.0080(2) Uani 1 2 d S T P . .
Na1 Na 0.27152(10) 0.000000 -0.2958(3) 0.0280(4) Uani 1 2 d S T P . .
O1 O 0.56976(15) 1.000000 0.7131(4) 0.0089(4) Uani 1 2 d S T P . .
H1 H 0.628(4) 1.000000 0.745(9) 0.029(12) Uiso 1 2 d S . P . .
O2 O 0.40778(16) 0.500000 0.2539(4) 0.0104(4) Uani 1 2 d S T P . .
O3 O 0.41202(10) 0.2645(2) -0.2213(3) 0.0108(3) Uani 1 1 d . . . . .
O4 O 0.25677(16) 0.500000 -0.1881(5) 0.0208(6) Uani 1 2 d S T 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
As1 O4 1.666(2) . ?
As1 O3 1.6976(14) . ?
As1 O3 1.6976(14) 6_565 ?
As1 O2 1.707(2) . ?
As1 Na1 3.2187(16) 7 ?
As1 Na1 3.3435(15) 7_554 ?
As1 Na1 3.3782(7) 1_565 ?
As1 Na1 3.3782(7) . ?
Co1 O1 1.969(2) . ?
Co1 O1 1.969(2) 5_677 ?
Co1 O3 2.1691(14) 6_566 ?
Co1 O3 2.1691(14) 2_666 ?
Co1 O3 2.1691(14) 5_666 ?
Co1 O3 2.1691(14) 1_566 ?
Co1 Co2 2.9941(3) . ?
Co1 Co2 2.9941(3) 5_677 ?
Co1 Co2 2.9941(3) 1_556 ?
Co1 Co2 2.9941(3) 5_676 ?
Co1 Na1 3.3189(15) 1_566 ?
Co1 Na1 3.3189(15) 5_666 ?
Co2 O1 2.0394(14) 5_676 ?
Co2 O1 2.0394(14) . ?
Co2 O3 2.1275(14) 6_566 ?
Co2 O3 2.1275(14) 5_665 ?
Co2 O2 2.1322(16) 5_666 ?
Co2 O2 2.1322(16) . ?
Co2 Co2 2.7979(8) 5_666 ?
Na1 O3 2.5387(19) . ?
Na1 O3 2.5387(19) 6 ?
Na1 O4 2.566(3) 7_554 ?
Na1 O4 2.596(3) 7 ?
Na1 O2 2.674(3) 7 ?
Na1 Na1 3.5957(18) 7_544 ?
Na1 Na1 3.5957(18) 7_554 ?

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
O4 As1 O3 106.81(7) . . ?
O4 As1 O3 106.81(7) . 6_565 ?
O3 As1 O3 110.91(10) . 6_565 ?
O4 As1 O2 109.52(12) . . ?
O3 As1 O2 111.29(6) . . ?
O3 As1 O2 111.29(6) 6_565 . ?
O4 As1 Na1 53.38(9) . 7 ?
O3 As1 Na1 124.33(5) . 7 ?
O3 As1 Na1 124.33(5) 6_565 7 ?
O2 As1 Na1 56.14(8) . 7 ?
O4 As1 Na1 48.59(10) . 7_554 ?
O3 As1 Na1 79.95(5) . 7_554 ?
O3 As1 Na1 79.95(5) 6_565 7_554 ?
O2 As1 Na1 158.10(8) . 7_554 ?
Na1 As1 Na1 101.97(4) 7 7_554 ?
O4 As1 Na1 63.79(3) . 1_565 ?
O3 As1 Na1 139.76(6) . 1_565 ?
O3 As1 Na1 46.82(6) 6_565 1_565 ?
O2 As1 Na1 108.54(4) . 1_565 ?
Na1 As1 Na1 83.21(3) 7 1_565 ?
Na1 As1 Na1 64.68(3) 7_554 1_565 ?
O4 As1 Na1 63.79(3) . . ?
O3 As1 Na1 46.81(6) . . ?
O3 As1 Na1 139.76(6) 6_565 . ?
O2 As1 Na1 108.54(4) . . ?
Na1 As1 Na1 83.21(3) 7 . ?
Na1 As1 Na1 64.68(3) 7_554 . ?
Na1 As1 Na1 123.00(4) 1_565 . ?
O1 Co1 O1 180.0 . 5_677 ?
O1 Co1 O3 87.68(6) . 6_566 ?
O1 Co1 O3 92.32(6) 5_677 6_566 ?
O1 Co1 O3 92.32(6) . 2_666 ?
O1 Co1 O3 87.68(6) 5_677 2_666 ?
O3 Co1 O3 180.0 6_566 2_666 ?
O1 Co1 O3 92.32(6) . 5_666 ?
O1 Co1 O3 87.68(6) 5_677 5_666 ?
O3 Co1 O3 87.22(8) 6_566 5_666 ?
O3 Co1 O3 92.78(8) 2_666 5_666 ?
O1 Co1 O3 87.68(6) . 1_566 ?
O1 Co1 O3 92.32(6) 5_677 1_566 ?
O3 Co1 O3 92.78(8) 6_566 1_566 ?
O3 Co1 O3 87.22(8) 2_666 1_566 ?
O3 Co1 O3 180.0 5_666 1_566 ?
O1 Co1 Co2 42.58(4) . . ?
O1 Co1 Co2 137.42(4) 5_677 . ?
O3 Co1 Co2 45.26(4) 6_566 . ?
O3 Co1 Co2 134.74(4) 2_666 . ?
O3 Co1 Co2 86.83(4) 5_666 . ?
O3 Co1 Co2 93.17(4) 1_566 . ?
O1 Co1 Co2 137.42(4) . 5_677 ?
O1 Co1 Co2 42.58(4) 5_677 5_677 ?
O3 Co1 Co2 134.74(4) 6_566 5_677 ?
O3 Co1 Co2 45.26(4) 2_666 5_677 ?
O3 Co1 Co2 93.17(4) 5_666 5_677 ?
O3 Co1 Co2 86.83(4) 1_566 5_677 ?
Co2 Co1 Co2 180.0 . 5_677 ?
O1 Co1 Co2 137.42(4) . 1_556 ?
O1 Co1 Co2 42.58(4) 5_677 1_556 ?
O3 Co1 Co2 86.83(4) 6_566 1_556 ?
O3 Co1 Co2 93.17(4) 2_666 1_556 ?
O3 Co1 Co2 45.26(4) 5_666 1_556 ?
O3 Co1 Co2 134.74(4) 1_566 1_556 ?
Co2 Co1 Co2 116.757(14) . 1_556 ?
Co2 Co1 Co2 63.243(14) 5_677 1_556 ?
O1 Co1 Co2 42.58(4) . 5_676 ?
O1 Co1 Co2 137.42(4) 5_677 5_676 ?
O3 Co1 Co2 93.17(4) 6_566 5_676 ?
O3 Co1 Co2 86.83(4) 2_666 5_676 ?
O3 Co1 Co2 134.74(4) 5_666 5_676 ?
O3 Co1 Co2 45.26(4) 1_566 5_676 ?
Co2 Co1 Co2 63.243(14) . 5_676 ?
Co2 Co1 Co2 116.757(14) 5_677 5_676 ?
Co2 Co1 Co2 180.0 1_556 5_676 ?
O1 Co1 Na1 107.57(7) . 1_566 ?
O1 Co1 Na1 72.43(7) 5_677 1_566 ?
O3 Co1 Na1 49.89(4) 6_566 1_566 ?
O3 Co1 Na1 130.11(4) 2_666 1_566 ?
O3 Co1 Na1 130.11(4) 5_666 1_566 ?
O3 Co1 Na1 49.89(4) 1_566 1_566 ?
Co2 Co1 Na1 79.31(2) . 1_566 ?
Co2 Co1 Na1 100.69(2) 5_677 1_566 ?
Co2 Co1 Na1 100.69(3) 1_556 1_566 ?
Co2 Co1 Na1 79.31(2) 5_676 1_566 ?
O1 Co1 Na1 72.43(7) . 5_666 ?
O1 Co1 Na1 107.57(7) 5_677 5_666 ?
O3 Co1 Na1 130.11(4) 6_566 5_666 ?
O3 Co1 Na1 49.89(4) 2_666 5_666 ?
O3 Co1 Na1 49.89(4) 5_666 5_666 ?
O3 Co1 Na1 130.11(4) 1_566 5_666 ?
Co2 Co1 Na1 100.69(2) . 5_666 ?
Co2 Co1 Na1 79.31(2) 5_677 5_666 ?
Co2 Co1 Na1 79.31(2) 1_556 5_666 ?
Co2 Co1 Na1 100.69(3) 5_676 5_666 ?
Na1 Co1 Na1 180.0 1_566 5_666 ?
O1 Co2 O1 79.34(9) 5_676 . ?
O1 Co2 O3 92.99(7) 5_676 6_566 ?
O1 Co2 O3 87.04(7) . 6_566 ?
O1 Co2 O3 87.04(7) 5_676 5_665 ?
O1 Co2 O3 92.99(7) . 5_665 ?
O3 Co2 O3 179.96(8) 6_566 5_665 ?
O1 Co2 O2 170.07(7) 5_676 5_666 ?
O1 Co2 O2 91.44(6) . 5_666 ?
O3 Co2 O2 90.17(7) 6_566 5_666 ?
O3 Co2 O2 89.81(7) 5_665 5_666 ?
O1 Co2 O2 91.44(6) 5_676 . ?
O1 Co2 O2 170.07(7) . . ?
O3 Co2 O2 89.81(7) 6_566 . ?
O3 Co2 O2 90.17(7) 5_665 . ?
O2 Co2 O2 97.99(8) 5_666 . ?
O1 Co2 Co2 140.33(5) 5_676 5_666 ?
O1 Co2 Co2 140.33(5) . 5_666 ?
O3 Co2 Co2 89.98(4) 6_566 5_666 ?
O3 Co2 Co2 89.98(4) 5_665 5_666 ?
O2 Co2 Co2 49.00(4) 5_666 5_666 ?
O2 Co2 Co2 49.00(4) . 5_666 ?
O1 Co2 Co1 87.13(5) 5_676 . ?
O1 Co2 Co1 40.80(6) . . ?
O3 Co2 Co1 46.40(4) 6_566 . ?
O3 Co2 Co1 133.63(4) 5_665 . ?
O2 Co2 Co1 88.25(5) 5_666 . ?
O2 Co2 Co1 135.94(6) . . ?
Co2 Co2 Co1 121.621(7) 5_666 . ?
O1 Co2 Co1 40.80(6) 5_676 1_554 ?
O1 Co2 Co1 87.13(5) . 1_554 ?
O3 Co2 Co1 133.63(4) 6_566 1_554 ?
O3 Co2 Co1 46.40(4) 5_665 1_554 ?
O2 Co2 Co1 135.94(6) 5_666 1_554 ?
O2 Co2 Co1 88.25(5) . 1_554 ?
Co2 Co2 Co1 121.621(7) 5_666 1_554 ?
Co1 Co2 Co1 116.757(14) . 1_554 ?
O3 Na1 O3 76.43(8) . 6 ?
O3 Na1 O4 94.73(7) . 7_554 ?
O3 Na1 O4 94.73(7) 6 7_554 ?
O3 Na1 O4 99.29(7) . 7 ?
O3 Na1 O4 99.29(7) 6 7 ?
O4 Na1 O4 162.12(12) 7_554 7 ?
O3 Na1 O2 139.33(5) . 7 ?
O3 Na1 O2 139.33(5) 6 7 ?
O4 Na1 O2 99.09(8) 7_554 7 ?
O4 Na1 O2 63.03(8) 7 7 ?
O3 Na1 As1 122.31(5) . 7 ?
O3 Na1 As1 122.31(5) 6 7 ?
O4 Na1 As1 131.11(7) 7_554 7 ?
O4 Na1 As1 31.01(5) 7 7 ?
O2 Na1 As1 32.01(5) 7 7 ?
O3 Na1 Co1 40.81(4) . 1_544 ?
O3 Na1 Co1 40.81(4) 6 1_544 ?
O4 Na1 Co1 111.57(7) 7_554 1_544 ?
O4 Na1 Co1 86.31(6) 7 1_544 ?
O2 Na1 Co1 149.34(7) 7 1_544 ?
As1 Na1 Co1 117.32(5) 7 1_544 ?
O3 Na1 As1 116.90(5) . 7_554 ?
O3 Na1 As1 116.90(5) 6 7_554 ?
O4 Na1 As1 29.14(5) 7_554 7_554 ?
O4 Na1 As1 132.98(7) 7 7_554 ?
O2 Na1 As1 69.95(6) 7 7_554 ?
As1 Na1 As1 101.97(4) 7 7_554 ?
Co1 Na1 As1 140.71(5) 1_544 7_554 ?
O3 Na1 As1 29.18(3) . . ?
O3 Na1 As1 102.37(5) 6 . ?
O4 Na1 As1 105.70(4) 7_554 . ?
O4 Na1 As1 82.14(4) 7 . ?
O2 Na1 As1 110.20(3) 7 . ?
As1 Na1 As1 96.79(3) 7 . ?
Co1 Na1 As1 62.29(2) 1_544 . ?
As1 Na1 As1 115.32(3) 7_554 . ?
O3 Na1 As1 102.37(5) . 1_545 ?
O3 Na1 As1 29.18(3) 6 1_545 ?
O4 Na1 As1 105.70(4) 7_554 1_545 ?
O4 Na1 As1 82.14(4) 7 1_545 ?
O2 Na1 As1 110.20(3) 7 1_545 ?
As1 Na1 As1 96.79(3) 7 1_545 ?
Co1 Na1 As1 62.29(2) 1_544 1_545 ?
As1 Na1 As1 115.32(3) 7_554 1_545 ?
As1 Na1 As1 123.00(4) . 1_545 ?
O3 Na1 Na1 128.47(8) . 7_544 ?
O3 Na1 Na1 66.45(4) 6 7_544 ?
O4 Na1 Na1 56.09(4) 7_554 7_544 ?
O4 Na1 Na1 120.35(5) 7 7_544 ?
O2 Na1 Na1 90.33(6) 7 7_544 ?
As1 Na1 Na1 107.69(5) 7 7_544 ?
Co1 Na1 Na1 106.43(5) 1_544 7_544 ?
As1 Na1 Na1 58.13(4) 7_554 7_544 ?
As1 Na1 Na1 155.42(8) . 7_544 ?
As1 Na1 Na1 57.19(2) 1_545 7_544 ?
O3 Na1 Na1 66.45(4) . 7_554 ?
O3 Na1 Na1 128.46(8) 6 7_554 ?
O4 Na1 Na1 56.09(4) 7_554 7_554 ?
O4 Na1 Na1 120.35(5) 7 7_554 ?
O2 Na1 Na1 90.33(6) 7 7_554 ?
As1 Na1 Na1 107.69(5) 7 7_554 ?
Co1 Na1 Na1 106.43(5) 1_544 7_554 ?
As1 Na1 Na1 58.13(4) 7_554 7_554 ?
As1 Na1 Na1 57.19(2) . 7_554 ?
As1 Na1 Na1 155.42(8) 1_545 7_554 ?
Na1 Na1 Na1 111.31(8) 7_544 7_554 ?
Co1 O1 Co2 96.62(8) . . ?
Co1 O1 Co2 96.62(8) . 5_676 ?
Co2 O1 Co2 100.66(9) . 5_676 ?
As1 O2 Co2 126.43(8) . 5_666 ?
As1 O2 Co2 126.43(8) . . ?
Co2 O2 Co2 82.01(8) 5_666 . ?
As1 O2 Na1 91.85(9) . 7 ?
Co2 O2 Na1 116.51(7) 5_666 7 ?
Co2 O2 Na1 116.51(7) . 7 ?
As1 O3 Co2 124.54(8) . 5_665 ?
As1 O3 Co1 126.82(7) . 1_544 ?
Co2 O3 Co1 88.35(5) 5_665 1_544 ?
As1 O3 Na1 104.00(7) . . ?
Co2 O3 Na1 119.53(7) 5_665 . ?
Co1 O3 Na1 89.30(5) 1_544 . ?
As1 O4 Na1 102.27(12) . 7_554 ?
As1 O4 Na1 95.61(11) . 7 ?
Na1 O4 Na1 162.12(12) 7_554 7 ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.225



