#------------------------------------------------------------------------------
#$Date: 2019-12-14 02:21:05 +0200 (Sat, 14 Dec 2019) $
#$Revision: 245123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/37/4133778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4133778
loop_
_publ_author_name
'Chen, Linfeng'
'San, Khin A.'
'Turo, Michael J.'
'Gembicky, Milan'
'Fereidouni, Shelir'
'Kalaj, Mark'
'Schimpf, Alina M.'
_publ_section_title
;
 Tunable Metal Oxide Frameworks via Coordination Assembly of
 Preyssler-Type Molecular Clusters.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10277
_journal_year                    2019
_chemical_formula_moiety
'0.13(K13.83 Li2 Mn26.4 Na19.58 O968 P40 W240), 4(O)'
_chemical_formula_sum            'K1.73 Li0.25 Mn3.3 Na2.44 O125 P5 W30'
_chemical_formula_weight         7977.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_audit_creation_date             2019-08-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   52.303(8)
_cell_length_b                   21.664(2)
_cell_length_c                   26.055(3)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.44
_cell_volume                     29523(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            100879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         1.222
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.743
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.1762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1444 before and 0.0611 after correction. The Ratio of minimum to maximum transmission is 0.6803. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.589
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             27504
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.024
_refine_diff_density_max         3.653
_refine_diff_density_min         -3.406
_refine_diff_density_rms         0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         13581
_refine_ls_number_restraints     1560
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²+8229.6895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9697
_reflns_number_total             13581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10277_si_002.cif
_cod_data_source_block           MnImma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        29522(6)
_cod_original_formula_sum        'K1.73 Li0.25 Mn3.30 Na2.44 O125 P5 W30'
_cod_database_code               4133778
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.635
_shelx_estimated_absorpt_t_min   0.366
_olex2_refinement_description
;
1. Shared sites
{Li0C, Na12}
2. Uiso/Uaniso restraints and constraints
Uanis(O72) \\sim Ueq, Uanis(Mn4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1CA) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Na12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0CA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Mn5A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Mn1) = Uanis(Na2)
Uanis(Mn3) = Uanis(Mn1)
Uanis(Li0C) = Uanis(Na12)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: W14(0.5) W14B(0.5) W15(0.5) W15B(0.5) W16(0.5) Mn1(0.75) Mn3(0.25)
 Mn2(0.15) Mn5B(0.15) P4(0.25) P4B(0.25) P5(0.25) P5B(0.25) P6(0.25)
 Li0C(0.125) Na12(0.125) O85(0.5) O42(0.5) O69(0.5) O72(0.5) O82(0.5) O83(0.5)
 O3AA(0.5) O4AA(0.5) O2AA(0.5) O16(0.5) O9AA(0.5) O8AA(0.5) O6AA(0.5) O7AA(0.5)
 O0BA(0.5) O3BA(0.5) O6BA(0.75) O7BA(0.25) O2(0.25) Mn5A(0.1) O10(0.25)
 O7(0.25) Mn4(0.25)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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
W1 W 0.53629(3) 0.32623(6) 0.50914(4) 0.0368(3) Uani 1 1 d . U . . .
W2 W 0.53565(2) 0.40551(5) 0.38459(4) 0.0206(2) Uani 1 1 d . U . . .
W3 W 0.59428(2) 0.32600(6) 0.42466(5) 0.0364(3) Uani 1 1 d . U . . .
W4 W 0.55723(2) 0.40550(5) 0.24833(4) 0.0218(2) Uani 1 1 d . U . . .
W5 W 0.61640(2) 0.32617(5) 0.28639(6) 0.0377(3) Uani 1 1 d . U . . .
W6 W 0.59463(2) 0.32606(6) 0.14936(5) 0.0386(3) Uani 1 1 d . U . . .
W7 W 0.53592(3) 0.32614(6) 0.06348(5) 0.0408(3) Uani 1 1 d . U . . .
W8 W 0.500000 0.40715(7) 0.16348(6) 0.0231(3) Uani 1 2 d S TU P . .
W9 W 0.63605(2) 0.67406(6) 0.29752(6) 0.0414(3) Uani 1 1 d . U . . .
W10 W 0.64364(2) 0.67400(6) 0.15351(6) 0.0433(3) Uani 1 1 d . U . . .
W11 W 0.69203(3) 0.67385(6) 0.04622(5) 0.0444(3) Uani 1 1 d . U . . .
W12 W 0.76269(3) 0.67405(6) 0.01748(5) 0.0457(3) Uani 1 1 d . U . . .
W13 W 0.82819(2) 0.67376(6) 0.07689(5) 0.0415(3) Uani 1 1 d . U . . .
W14 W 0.80228(4) 0.59438(10) 0.19033(9) 0.0246(5) Uani 0.5 1 d . U . A 1
W14B W 0.77460(4) 0.59366(10) 0.13892(10) 0.0273(5) Uani 0.5 1 d . U . A 2
W15 W 0.73763(4) 0.59428(11) 0.13111(10) 0.0287(5) Uani 0.5 1 d . U . A 1
W15B W 0.70480(4) 0.59419(10) 0.16731(9) 0.0233(5) Uani 0.5 1 d . U . A 2
W16 W 0.69003(4) 0.59411(10) 0.23702(10) 0.0295(5) Uani 0.5 1 d . U . A 1
Mn1 Mn 0.58614(16) 0.5571(4) 0.2774(4) 0.071(2) Uani 0.75 1 d . U . A 1
Na2 Na 0.6262(7) 0.4933(18) 0.2028(16) 0.071(2) Uani 0.40(3) 1 d . U . A 1
Mn3 Mn 0.6289(5) 0.4436(12) 0.5057(11) 0.071(2) Uani 0.25 1 d . U . . .
Mn2 Mn 0.7536(9) 0.4390(16) 0.0821(13) 0.062(9) Uani 0.15 1 d . U . A .
Mn5B Mn 0.7656(13) 0.4056(19) 0.1319(18) 0.098(14) Uani 0.15 1 d . U . A .
K4 K 0.500000 0.4329(7) 0.5987(6) 0.088(4) Uani 1 2 d S TU P . .
P1 P 0.53914(17) 0.250000 0.3952(4) 0.0229(19) Uani 1 2 d S TU P . .
P2 P 0.56356(16) 0.250000 0.2455(4) 0.0192(18) Uani 1 2 d S TU P . .
P3 P 0.500000 0.250000 0.1532(6) 0.025(3) Uani 1 4 d S TU P . .
P4 P 0.6843(3) 0.750000 0.2368(8) 0.025(4) Uani 0.5 2 d S TU P B 1
P4B P 0.7005(4) 0.750000 0.1595(9) 0.028(3) Uani 0.5 2 d S TU P A 2
P5 P 0.7360(4) 0.750000 0.1211(8) 0.026(3) Uani 0.5 2 d S TU P A 1
P5B P 0.7766(4) 0.750000 0.1279(8) 0.027(3) Uani 0.5 2 d S TU P A 2
P6 P 0.8077(4) 0.750000 0.1848(8) 0.025(4) Uani 0.5 2 d S TU P B 1
Na1 Na 0.500000 0.3138(13) 0.2862(8) 0.037(5) Uani 0.68(4) 2 d S TU P . .
Na0A Na 0.750000 0.6845(12) 0.250000 0.039(4) Uani 0.72(4) 2 d S TU P . .
Li0C Li 0.5940(16) 0.478(4) 0.068(3) 0.051(10) Uani 0.125 1 d . U . C 2
Na12 Na 0.5940(16) 0.478(4) 0.068(3) 0.051(10) Uani 0.125 1 d . U . C 2
O8BA O 0.5419(6) 0.250000 0.5449(10) 0.040(5) Uani 1 2 d S TU P . .
O1BA O 0.4760(4) 0.250000 0.1182(8) 0.017(5) Uiso 1 2 d S TU P . .
O0CA O 0.500000 0.286(2) 0.6404(19) 0.117(10) Uani 1 2 d S TU P . .
O2CA O 0.5426(4) 0.3773(10) 0.5580(8) 0.047(4) Uani 1 1 d . U . . .
O1CA O 0.500000 0.500000 0.500000 0.089(11) Uani 1 4 d S TU P . .
O3CA O 0.5710(3) 0.3232(8) 0.4829(7) 0.032(3) Uani 1 1 d . U . . .
O9BA O 0.5297(3) 0.3813(8) 0.4539(7) 0.024(3) Uani 1 1 d . U . . .
O4CA O 0.5304(5) 0.250000 0.4517(10) 0.028(4) Uani 1 2 d S TU P . .
O2BA O 0.5291(3) 0.3078(7) 0.3679(6) 0.018(3) Uani 1 1 d . U . . .
O6CA O 0.500000 0.4109(12) 0.3756(9) 0.027(5) Uani 1 2 d S TU P . .
O7CA O 0.5688(4) 0.250000 0.3962(10) 0.026(4) Uani 1 2 d S TU P . .
O11 O 0.5698(3) 0.3781(8) 0.3954(7) 0.025(3) Uani 1 1 d . U . . .
O12 O 0.5408(3) 0.4813(8) 0.3975(7) 0.029(4) Uani 1 1 d . U . . .
O13 O 0.5407(3) 0.4087(9) 0.3139(7) 0.025(3) Uani 1 1 d . U . . .
O14 O 0.6093(4) 0.250000 0.4454(10) 0.027(5) Uani 1 2 d S TU P . .
O15 O 0.6152(3) 0.3753(9) 0.4542(8) 0.038(4) Uani 1 1 d . U . . .
O17 O 0.6352(5) 0.250000 0.2879(12) 0.035(6) Uani 1 2 d S TU P . .
O18 O 0.5876(4) 0.250000 0.2798(9) 0.021(4) Uani 1 2 d S TU P . .
O19 O 0.6409(3) 0.3761(9) 0.2901(8) 0.037(4) Uani 1 1 d . U . . .
O20 O 0.6146(3) 0.3221(9) 0.2135(8) 0.036(3) Uani 1 1 d . U . . .
O21 O 0.5883(3) 0.3794(8) 0.2827(7) 0.025(3) Uani 1 1 d . U . . .
O22 O 0.5657(3) 0.4831(8) 0.2455(8) 0.034(4) Uani 1 1 d . U . . .
O23 O 0.5256(3) 0.4114(8) 0.2171(7) 0.023(3) Uani 1 1 d . U . . .
O25 O 0.6149(4) 0.3760(9) 0.1174(8) 0.039(4) Uani 1 1 d . U . . .
O26 O 0.6094(5) 0.250000 0.1276(11) 0.033(5) Uani 1 2 d S TU P . .
O27 O 0.5729(4) 0.250000 0.1900(9) 0.019(3) Uani 1 2 d S TU P . .
O28 O 0.5477(3) 0.3089(7) 0.2555(6) 0.018(3) Uani 1 1 d . U . . .
O29 O 0.5248(3) 0.3790(8) 0.1175(7) 0.026(3) Uani 1 1 d . U . . .
O30 O 0.5678(4) 0.3200(9) 0.0991(8) 0.038(3) Uani 1 1 d . U . . .
O31 O 0.5450(4) 0.3797(10) 0.0161(7) 0.038(4) Uani 1 1 d . U . . .
O32 O 0.5417(6) 0.250000 0.0287(11) 0.042(5) Uani 1 2 d S TU P . .
O33 O 0.500000 0.3202(13) 0.0437(10) 0.042(5) Uani 1 2 d S TU P . .
O34 O 0.500000 0.4852(11) 0.1463(10) 0.027(5) Uani 1 2 d S TU P . .
O35 O 0.500000 0.3092(10) 0.1859(8) 0.014(3) Uani 1 2 d S TU P . .
O85 O 0.5632(5) 0.5810(14) 0.3431(11) 0.012(7) Uiso 0.5 1 d . U . . .
O37 O 0.5984(7) 0.4943(15) 0.3437(14) 0.112(10) Uani 1 1 d . U . . .
O38 O 0.6105(4) 0.6247(10) 0.3070(9) 0.047(5) Uani 1 1 d . U . . .
O42 O 0.5687(10) 0.498(3) 0.091(2) 0.074(16) Uani 0.5 1 d . U . . .
O45 O 0.6630(3) 0.6177(9) 0.2865(8) 0.038(4) Uani 1 1 d . U . . .
O46 O 0.6472(3) 0.6782(9) 0.3690(8) 0.039(4) Uani 1 1 d . U . . .
O47 O 0.6181(5) 0.750000 0.3046(12) 0.039(5) Uani 1 2 d S TU P . .
O48 O 0.6318(4) 0.6802(9) 0.2259(9) 0.043(3) Uani 1 1 d . U . . .
O49 O 0.6646(5) 0.750000 0.2850(11) 0.032(4) Uani 1 2 d S TU P . .
O50 O 0.6707(5) 0.750000 0.1764(11) 0.036(4) Uani 1 2 d S TU P . .
O51 O 0.6690(3) 0.6195(9) 0.1780(8) 0.036(3) Uani 1 1 d . U . . .
O53 O 0.6267(5) 0.750000 0.1386(12) 0.042(5) Uani 1 2 d S TU P . .
O54 O 0.6615(4) 0.6777(10) 0.0897(9) 0.047(4) Uani 1 1 d . U . . .
O55 O 0.7054(4) 0.6206(9) 0.0948(7) 0.035(3) Uani 1 1 d . U . . .
O56 O 0.7067(5) 0.750000 0.0980(11) 0.034(3) Uani 1 2 d S TU P . .
O57 O 0.6830(5) 0.750000 0.0129(11) 0.040(5) Uani 1 2 d S TU P . .
O58 O 0.6800(4) 0.6238(10) 0.0017(8) 0.045(5) Uani 1 1 d . U . . .
O59 O 0.7250(4) 0.6780(9) 0.0169(7) 0.042(4) Uani 1 1 d . U . . .
O60 O 0.7653(4) 0.6261(10) -0.0324(8) 0.046(5) Uani 1 1 d . U . . .
O61 O 0.7648(6) 0.750000 -0.0190(10) 0.042(5) Uani 1 2 d S TU P . .
O62 O 0.7593(5) 0.750000 0.0769(10) 0.034(3) Uani 1 2 d S TU P . .
O63 O 0.7593(4) 0.6185(9) 0.0737(7) 0.035(3) Uani 1 1 d . U . . .
O64 O 0.7985(4) 0.6791(9) 0.0326(8) 0.041(3) Uani 1 1 d . U . . .
O65 O 0.8451(4) 0.6243(9) 0.0393(8) 0.039(5) Uani 1 1 d . U . . .
O66 O 0.8410(5) 0.750000 0.0503(10) 0.032(5) Uani 1 2 d S TU P . .
O67 O 0.8086(5) 0.750000 0.1215(10) 0.032(4) Uani 1 2 d S TU P . .
O68 O 0.8102(3) 0.6207(9) 0.1198(7) 0.033(3) Uani 1 1 d . U . . .
O69 O 0.8095(7) 0.5164(16) 0.1820(14) 0.031(8) Uani 0.5 1 d . U . A 1
O72 O 0.6921(10) 0.404(3) 0.299(2) 0.079(10) Uani 0.5 1 d . U . . .
O82 O 0.7130(6) 0.6928(15) 0.1802(15) 0.027(3) Uani 0.5 1 d . U . A 2
O83 O 0.7701(6) 0.6898(15) 0.1573(12) 0.021(4) Uani 0.5 1 d . U . A 2
O0AA O 0.6109(3) 0.3196(8) 0.3595(7) 0.029(4) Uiso 1 1 d . U . . .
O1AA O 0.5733(3) 0.3784(8) 0.1868(7) 0.027(3) Uani 1 1 d . U . . .
O3AA O 0.7000(7) 0.5186(17) 0.1562(15) 0.037(7) Uani 0.5 1 d . U . . .
O4AA O 0.6822(8) 0.5202(18) 0.2336(19) 0.049(7) Uani 0.5 1 d . U . . .
O2AA O 0.7373(8) 0.5165(17) 0.1159(14) 0.040(6) Uani 0.5 1 d . U . . .
O16 O 0.7778(8) 0.5157(18) 0.1217(16) 0.044(7) Uani 0.5 1 d . U . . .
O5AA O 0.500000 0.3224(13) 0.5198(10) 0.039(4) Uani 1 2 d S TU P . .
O9AA O 0.7680(7) 0.5902(17) 0.1740(16) 0.029(6) Uani 0.5 1 d . U . A 1
O8AA O 0.7416(7) 0.5888(17) 0.1638(17) 0.026(5) Uani 0.5 1 d . U . A 2
O6AA O 0.7076(9) 0.5929(19) 0.2394(15) 0.037(6) Uani 0.5 1 d . U . A 2
O7AA O 0.7177(7) 0.5904(18) 0.1901(16) 0.031(5) Uani 0.5 1 d . U . A 1
O0BA O 0.7859(7) 0.5920(19) 0.2063(15) 0.034(6) Uani 0.5 1 d . U . A 2
O3BA O 0.7394(6) 0.6934(16) 0.1518(12) 0.022(4) Uani 0.5 1 d . U . A 1
O4BA O 0.6998(4) 0.6910(11) 0.2404(9) 0.049(4) Uani 1 1 d . U . A 2
O5BA O 0.7948(5) 0.8079(11) 0.1970(12) 0.076(8) Uani 1 1 d . U . B 1
O6BA O 0.6513(6) 0.4259(15) 0.4629(12) 0.057(7) Uani 0.75 1 d . U . . .
O7BA O 0.6417(13) 0.500000 0.500000 0.078(14) Uani 0.5 2 d S TU P . .
O2 O 0.6217(13) 0.516(3) 0.244(3) 0.027(16) Uiso 0.25 1 d . U . . .
Mn5A Mn 0.6718(13) 0.357(4) 0.419(3) 0.079(12) Uani 0.1 1 d . U . . .
O4 O 0.5986(4) 0.6239(12) 0.4226(9) 0.065(7) Uani 1 1 d . U . . .
O10 O 0.5498(9) 0.500000 0.500000 0.024(11) Uiso 0.5 2 d S TU P . .
O7 O 0.750000 0.464(3) 0.250000 0.056(18) Uiso 0.5 2 d S TU P . .
O84 O 0.6205(4) 0.6224(10) 0.1334(8) 0.042(5) Uani 1 1 d . U . . .
Mn4 Mn 0.6675(5) 0.4467(13) 0.3025(11) 0.077(5) Uani 0.25 1 d . U . A .
K5CA K 0.6126(3) 0.500000 0.000000 0.048(5) Uani 0.73(4) 2 d S TU P C 1
O1 O 0.6035(5) 0.750000 0.4369(11) 0.037(7) Uiso 1 2 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
Mn Mn 0.3368 0.7283 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8BA W1 K4 107.6(8) . .
O8BA W1 O3CA 90.0(10) . .
O8BA W1 O4CA 73.2(8) . .
O8BA W1 O5AA 92.5(12) . .
O2CA W1 K4 41.3(7) . .
O2CA W1 O8BA 99.5(10) . .
O2CA W1 O3CA 95.8(9) . .
O2CA W1 O9BA 101.1(9) . .
O2CA W1 O4CA 172.5(9) . .
O2CA W1 O5AA 96.4(11) . .
O3CA W1 K4 134.9(5) . .
O3CA W1 O4CA 82.5(8) . .
O9BA W1 K4 89.6(6) . .
O9BA W1 O8BA 159.3(8) . .
O9BA W1 O3CA 85.7(7) . .
O9BA W1 O4CA 86.1(7) . .
O9BA W1 O5AA 87.5(10) . .
O4CA W1 K4 142.0(7) . .
O5AA W1 K4 56.1(8) . .
O5AA W1 O3CA 166.9(10) . .
O5AA W1 O4CA 85.9(10) . .
O9BA W2 K4 93.5(6) . 9_666
O9BA W2 O2BA 84.0(6) . .
O2BA W2 K4 142.8(4) . 9_666
O6CA W2 K4 59.8(8) . 9_666
O6CA W2 O9BA 88.4(9) . .
O6CA W2 O2BA 83.0(9) . .
O6CA W2 O11 165.2(10) . .
O11 W2 K4 134.1(5) . 9_666
O11 W2 O9BA 85.8(7) . .
O11 W2 O2BA 82.9(6) . .
O12 W2 K4 37.2(6) . 9_666
O12 W2 O9BA 96.0(8) . .
O12 W2 O2BA 180.0(10) . .
O12 W2 O6CA 97.0(10) . .
O12 W2 O11 97.1(8) . .
O12 W2 O13 97.9(9) . .
O13 W2 K4 98.1(6) . 9_666
O13 W2 O9BA 166.1(8) . .
O13 W2 O2BA 82.1(7) . .
O13 W2 O6CA 90.9(9) . .
O13 W2 O11 91.4(7) . .
O3CA W3 O7CA 82.1(8) . .
O11 W3 O3CA 84.7(7) . .
O11 W3 O7CA 84.3(7) . .
O11 W3 O14 157.1(8) . .
O11 W3 O0AA 89.6(8) . .
O14 W3 O3CA 90.5(9) . .
O14 W3 O7CA 72.8(7) . .
O14 W3 O0AA 90.1(9) . .
O15 W3 O3CA 93.9(8) . .
O15 W3 O7CA 170.4(9) . .
O15 W3 O11 104.1(8) . .
O15 W3 O14 98.6(9) . .
O15 W3 O0AA 98.9(9) . .
O0AA W3 O3CA 166.9(7) . .
O0AA W3 O7CA 85.6(9) . .
O13 W4 Na1 54.7(6) . .
O13 W4 O21 88.6(7) . .
O13 W4 O28 81.6(7) . .
O21 W4 Na1 113.2(6) . .
O21 W4 O28 82.5(6) . .
O22 W4 Na1 136.9(7) . .
O22 W4 O13 96.7(9) . .
O22 W4 O21 95.1(8) . .
O22 W4 O23 98.1(8) . .
O22 W4 O28 177.1(8) . .
O22 W4 O1AA 98.7(8) . .
O23 W4 Na1 55.5(6) . .
O23 W4 O13 89.3(7) . .
O23 W4 O21 166.7(7) . .
O23 W4 O28 84.2(7) . .
O23 W4 O1AA 92.7(7) . .
O28 W4 Na1 43.5(5) . .
O1AA W4 Na1 114.4(6) . .
O1AA W4 O13 164.1(8) . .
O1AA W4 O21 85.9(8) . .
O1AA W4 O28 82.9(7) . .
O17 W5 O18 73.4(7) . .
O17 W5 O0AA 89.6(10) . .
O19 W5 O17 99.3(9) . .
O19 W5 O18 172.5(8) . .
O19 W5 O20 97.2(9) . .
O19 W5 O21 101.9(8) . .
O19 W5 O0AA 96.0(9) . .
O20 W5 O17 90.3(11) . .
O20 W5 O18 81.8(8) . .
O20 W5 O0AA 166.7(7) . .
O21 W5 O17 158.8(8) . .
O21 W5 O18 85.4(6) . .
O21 W5 O20 86.6(8) . .
O21 W5 O0AA 88.7(8) . .
O0AA W5 O18 85.4(8) . .
O20 W6 O27 80.7(8) . .
O25 W6 O20 96.3(9) . .
O25 W6 O26 98.6(9) . .
O25 W6 O27 171.3(8) . .
O25 W6 O30 99.3(9) . .
O25 W6 O1AA 103.8(8) . .
O26 W6 O20 89.9(10) . .
O26 W6 O27 73.3(7) . .
O26 W6 O30 92.0(10) . .
O30 W6 O20 163.7(7) . .
O30 W6 O27 84.4(8) . .
O1AA W6 O20 84.3(8) . .
O1AA W6 O26 157.3(8) . .
O1AA W6 O27 84.2(6) . .
O1AA W6 O30 87.8(8) . .
O29 W7 O1BA 83.7(6) . 2_655
O29 W7 O30 87.0(8) . .
O29 W7 O32 156.9(8) . .
O29 W7 O33 86.7(10) . .
O30 W7 O1BA 83.3(8) . 2_655
O30 W7 O33 164.2(9) . .
O31 W7 O1BA 174.3(8) . 2_655
O31 W7 O29 101.7(8) . .
O31 W7 O30 98.7(8) . .
O31 W7 O32 101.2(10) . .
O31 W7 O33 96.8(10) . .
O32 W7 O1BA 73.3(8) . 2_655
O32 W7 O30 91.8(11) . .
O32 W7 O33 88.3(12) . .
O33 W7 O1BA 81.6(10) . 2_655
O23 W8 O23 87.4(10) 12_655 .
O23 W8 O35 81.6(6) . .
O23 W8 O35 81.6(6) 12_655 .
O29 W8 O23 163.4(7) . 12_655
O29 W8 O23 163.4(7) 12_655 .
O29 W8 O23 89.8(7) 12_655 12_655
O29 W8 O23 89.8(7) . .
O29 W8 O29 88.1(11) . 12_655
O29 W8 O35 81.7(7) 12_655 .
O29 W8 O35 81.7(7) . .
O34 W8 O23 98.0(8) . 12_655
O34 W8 O23 98.0(8) . .
O34 W8 O29 98.7(8) . .
O34 W8 O29 98.7(8) . 12_655
O34 W8 O35 179.4(10) . .
O38 W9 O45 101.5(9) . .
O38 W9 O46 97.0(10) . .
O38 W9 O47 98.1(10) . .
O38 W9 O48 95.4(10) . .
O38 W9 O49 171.0(8) . .
O45 W9 O46 87.2(9) . .
O45 W9 O47 160.4(9) . .
O45 W9 O49 87.4(7) . .
O46 W9 O49 84.7(9) . .
O47 W9 O46 90.8(11) . .
O47 W9 O49 73.0(8) . .
O48 W9 O45 89.1(9) . .
O48 W9 O46 167.5(8) . .
O48 W9 O47 88.7(11) . .
O48 W9 O49 83.3(9) . .
O48 W10 O50 84.0(9) . .
O51 W10 O48 86.6(8) . .
O51 W10 O50 85.8(7) . .
O51 W10 O53 159.1(9) . .
O51 W10 O54 88.7(9) . .
O53 W10 O48 89.4(11) . .
O53 W10 O50 73.4(8) . .
O54 W10 O48 167.3(8) . .
O54 W10 O50 83.9(10) . .
O54 W10 O53 90.8(11) . .
O84 W10 O48 96.4(9) . .
O84 W10 O50 173.2(9) . .
O84 W10 O51 101.0(9) . .
O84 W10 O53 99.8(10) . .
O84 W10 O54 96.1(9) . .
O54 W11 O56 84.3(9) . .
O55 W11 O54 86.6(9) . .
O55 W11 O56 85.3(7) . .
O55 W11 O57 159.5(9) . .
O55 W11 O59 87.7(8) . .
O57 W11 O54 91.3(11) . .
O57 W11 O56 74.2(9) . .
O58 W11 O54 96.8(10) . .
O58 W11 O55 102.0(9) . .
O58 W11 O56 172.6(9) . .
O58 W11 O57 98.5(10) . .
O58 W11 O59 95.3(10) . .
O59 W11 O54 167.4(8) . .
O59 W11 O56 84.1(9) . .
O59 W11 O57 90.1(11) . .
O59 W12 O62 84.0(9) . .
O60 W12 O59 95.9(10) . .
O60 W12 O61 98.3(10) . .
O60 W12 O62 171.9(9) . .
O60 W12 O63 102.3(9) . .
O60 W12 O64 96.6(9) . .
O61 W12 O59 91.0(11) . .
O61 W12 O62 73.6(8) . .
O61 W12 O63 159.4(9) . .
O61 W12 O64 89.7(11) . .
O63 W12 O59 86.6(8) . .
O63 W12 O62 85.8(7) . .
O63 W12 O64 88.2(8) . .
O64 W12 O59 167.2(8) . .
O64 W12 O62 83.9(9) . .
O46 W13 O64 167.3(8) 7_645 .
O46 W13 O67 83.6(9) 7_645 .
O64 W13 O67 84.3(9) . .
O65 W13 O46 96.1(9) . 7_645
O65 W13 O64 96.4(9) . .
O65 W13 O66 98.9(9) . .
O65 W13 O67 172.2(8) . .
O65 W13 O68 102.8(8) . .
O66 W13 O46 89.3(10) . 7_645
O66 W13 O64 90.7(10) . .
O66 W13 O67 73.3(8) . .
O68 W13 O46 85.9(8) . 7_645
O68 W13 O64 89.4(8) . .
O68 W13 O66 158.2(9) . .
O68 W13 O67 85.0(7) . .
W16 W14 Na0A 75.18(11) 7_645 .
W16 W14 O45 60.8(6) 7_645 7_645
W16 W14 O68 150.5(6) 7_645 .
W16 W14 O5BA 87.8(8) 7_645 11_575
O45 W14 Na0A 114.5(6) 7_645 .
O45 W14 O5BA 83.7(9) 7_645 11_575
O68 W14 Na0A 113.2(6) . .
O68 W14 O45 91.0(8) . 7_645
O68 W14 O5BA 80.1(10) . 11_575
O69 W14 W16 94.2(12) . 7_645
O69 W14 Na0A 136.3(12) . .
O69 W14 O45 94.9(14) . 7_645
O69 W14 O68 96.9(13) . .
O69 W14 O9AA 97.8(17) . .
O69 W14 O5BA 176.7(14) . 11_575
O9AA W14 W16 115.3(13) . 7_645
O9AA W14 Na0A 53.5(13) . .
O9AA W14 O45 167.0(13) . 7_645
O9AA W14 O68 90.2(14) . .
O9AA W14 O5BA 83.7(13) . 11_575
O5BA W14 Na0A 46.8(8) 11_575 .
O63 W14B Na0A 112.8(6) . .
O63 W14B O68 94.8(8) . .
O63 W14B O83 83.3(10) . .
O68 W14B Na0A 110.9(6) . .
O68 W14B O83 82.8(10) . .
O83 W14B Na0A 43.7(9) . .
O16 W14B Na0A 137.7(14) . .
O16 W14B O63 94.7(16) . .
O16 W14B O68 97.4(15) . .
O16 W14B O83 177.9(18) . .
O16 W14B O8AA 97.1(18) . .
O16 W14B O0BA 101.1(19) . .
O8AA W14B Na0A 55.6(13) . .
O8AA W14B O63 86.4(15) . .
O8AA W14B O68 165.2(13) . .
O8AA W14B O83 82.7(14) . .
O8AA W14B O0BA 88.0(18) . .
O0BA W14B Na0A 52.0(13) . .
O0BA W14B O63 163.8(14) . .
O0BA W14B O68 86.8(13) . .
O0BA W14B O83 80.9(15) . .
O55 W15 Na0A 112.8(6) . .
O55 W15 O3BA 82.8(10) . .
O63 W15 Na0A 113.4(6) . .
O63 W15 O55 92.8(8) . .
O63 W15 O3BA 84.4(10) . .
O2AA W15 Na0A 134.7(13) . .
O2AA W15 O55 99.2(15) . .
O2AA W15 O63 95.3(14) . .
O2AA W15 O9AA 95.5(18) . .
O2AA W15 O7AA 98.0(18) . .
O2AA W15 O3BA 178.1(17) . .
O9AA W15 Na0A 53.3(12) . .
O9AA W15 O55 165.0(13) . .
O9AA W15 O63 88.8(13) . .
O9AA W15 O3BA 82.6(14) . .
O7AA W15 Na0A 55.5(12) . .
O7AA W15 O55 86.2(14) . .
O7AA W15 O63 166.7(13) . .
O7AA W15 O9AA 88.9(18) . .
O7AA W15 O3BA 82.3(14) . .
O3BA W15 Na0A 44.0(9) . .
O51 W15B O55 94.1(8) . .
O51 W15B O82 84.0(10) . .
O55 W15B O82 82.1(11) . .
O3AA W15B O51 98.9(14) . .
O3AA W15B O55 96.9(15) . .
O3AA W15B O82 177.1(16) . .
O3AA W15B O8AA 94.6(17) . .
O3AA W15B O6AA 99.7(19) . .
O8AA W15B O51 166.1(13) . .
O8AA W15B O55 87.4(14) . .
O8AA W15B O82 82.6(14) . .
O6AA W15B O51 86.4(15) . .
O6AA W15B O55 163.1(14) . .
O6AA W15B O82 81.2(16) . .
O6AA W15B O8AA 88.2(19) . .
W14 W16 Na0A 74.56(11) 7_645 .
W14 W16 O45 60.7(6) 7_645 .
W14 W16 O51 151.5(6) 7_645 .
O45 W16 Na0A 114.0(6) . .
O51 W16 Na0A 113.3(6) . .
O51 W16 O45 92.2(8) . .
O4AA W16 W14 96.2(17) . 7_645
O4AA W16 Na0A 136.4(15) . .
O4AA W16 O45 96.2(16) . .
O4AA W16 O51 95.1(18) . .
O4AA W16 O7AA 96.5(19) . .
O7AA W16 W14 118.2(13) . 7_645
O7AA W16 Na0A 55.7(12) . .
O7AA W16 O45 167.3(13) . .
O7AA W16 O51 86.3(14) . .
O22 Mn1 Na2 76.2(9) . .
O22 Mn1 O85 102.4(10) . .
O22 Mn1 O37 89.3(9) . .
O22 Mn1 O2 88.0(19) . .
O85 Mn1 Na2 163.7(12) . .
O85 Mn1 O37 72.5(13) . .
O85 Mn1 O2 151(2) . .
O37 Mn1 Na2 91.1(14) . .
O38 Mn1 Na2 97.4(9) . .
O38 Mn1 O22 173.0(9) . .
O38 Mn1 O85 83.0(10) . .
O38 Mn1 O37 88.2(10) . .
O38 Mn1 O2 85.2(19) . .
O2 Mn1 Na2 16.1(19) . .
O2 Mn1 O37 80(2) . .
Mn1 Na2 Mn4 94.4(12) . .
O2 Na2 Mn1 31(4) . .
O2 Na2 Mn4 65(4) . .
O15 Mn3 Mn3 128.0(19) . 4_566
O15 Mn3 O65 89.7(12) . 6_655
O65 Mn3 Mn3 135.7(11) 6_655 4_566
O6BA Mn3 Mn3 98.5(18) . 4_566
O6BA Mn3 O15 69.8(14) . .
O6BA Mn3 O65 71.0(15) . 6_655
O7BA Mn3 Mn3 29(3) . 4_566
O7BA Mn3 O15 134.6(19) . .
O7BA Mn3 O65 109(3) . 6_655
O7BA Mn3 O6BA 78(2) . .
Mn5B Mn2 O60 95(3) . 4_565
Mn5B Mn2 O2AA 100(3) . .
Mn5B Mn2 O16 76(2) . .
O60 Mn2 O2AA 165(3) 4_565 .
O60 Mn2 O16 128(3) 4_565 .
O2AA Mn2 O16 57.3(17) . .
Mn2 Mn5B O16 65(2) . .
W1 K4 W1 60.04(19) . 12_655
W1 K4 W2 111.6(2) . 4_566
W1 K4 W2 146.7(5) 12_655 4_566
W1 K4 W2 146.7(5) . 9_666
W1 K4 W2 111.6(2) 12_655 9_666
W2 K4 W2 55.73(19) 4_566 9_666
O0CA K4 W1 67.8(8) . 12_655
O0CA K4 W1 67.8(8) . .
O0CA K4 W2 142.7(6) . 9_666
O0CA K4 W2 142.7(6) . 4_566
O2CA K4 W1 24.4(4) 12_655 12_655
O2CA K4 W1 84.4(5) 12_655 .
O2CA K4 W1 24.4(4) . .
O2CA K4 W1 84.4(5) . 12_655
O2CA K4 W2 92.7(5) 12_655 9_666
O2CA K4 W2 92.7(5) . 4_566
O2CA K4 W2 143.7(7) 12_655 4_566
O2CA K4 W2 143.7(7) . 9_666
O2CA K4 O0CA 73.1(7) 12_655 .
O2CA K4 O0CA 73.1(7) . .
O2CA K4 O2CA 108.5(9) 12_655 .
O2CA K4 O1CA 83.1(6) . .
O2CA K4 O1CA 83.1(6) 12_655 .
O2CA K4 O12 155.9(10) 12_655 4_566
O2CA K4 O12 155.9(10) . 9_666
O2CA K4 O12 71.9(6) 12_655 9_666
O2CA K4 O12 71.9(6) . 4_566
O2CA K4 O5AA 54.3(5) . .
O2CA K4 O5AA 54.3(5) 12_655 .
O1CA K4 W1 76.4(3) . 12_655
O1CA K4 W1 76.4(3) . .
O1CA K4 W2 70.3(3) . 9_666
O1CA K4 W2 70.3(3) . 4_566
O1CA K4 O0CA 138.3(10) . .
O1CA K4 O5AA 78.8(6) . .
O12 K4 W1 143.0(7) 9_666 .
O12 K4 W1 143.0(7) 4_566 12_655
O12 K4 W1 92.5(4) 9_666 12_655
O12 K4 W1 92.5(4) 4_566 .
O12 K4 W2 21.3(4) 9_666 9_666
O12 K4 W2 76.9(5) 9_666 4_566
O12 K4 W2 21.3(4) 4_566 4_566
O12 K4 W2 76.9(5) 4_566 9_666
O12 K4 O0CA 127.6(6) 4_566 .
O12 K4 O0CA 127.6(6) 9_666 .
O12 K4 O1CA 73.0(5) 4_566 .
O12 K4 O1CA 73.0(5) 9_666 .
O12 K4 O12 97.8(8) 4_566 9_666
O12 K4 O5AA 121.4(5) 9_666 .
O12 K4 O5AA 121.4(5) 4_566 .
O5AA K4 W1 30.34(12) . 12_655
O5AA K4 W1 30.34(12) . .
O5AA K4 W2 137.4(6) . 9_666
O5AA K4 W2 137.4(6) . 4_566
O5AA K4 O0CA 59.5(10) . .
O4CA P1 O7CA 106.3(14) . .
O2BA P1 O4CA 109.9(8) . .
O2BA P1 O4CA 109.9(8) 11_565 .
O2BA P1 O2BA 109.5(12) 11_565 .
O2BA P1 O7CA 110.6(9) . .
O2BA P1 O7CA 110.6(9) 11_565 .
O18 P2 O28 109.8(8) . .
O18 P2 O28 109.8(8) . 11_565
O27 P2 O18 106.7(13) . .
O27 P2 O28 109.4(8) . 11_565
O27 P2 O28 109.4(8) . .
O28 P2 O28 111.6(12) . 11_565
O1BA P3 O1BA 108.1(18) 2_655 .
O35 P3 O1BA 109.0(6) . .
O35 P3 O1BA 109.0(6) 2_655 .
O35 P3 O1BA 109.0(6) . 2_655
O35 P3 O1BA 109.0(6) 2_655 2_655
O35 P3 O35 112.7(18) 2_655 .
O49 P4 P6 51.0(12) . 13_665
O49 P4 O50 116.2(17) . .
O50 P4 P6 167.2(15) . 13_665
O50 P4B O56 117.2(18) . .
O82 P4B O50 108.8(17) 11_575 .
O82 P4B O50 108.8(17) . .
O82 P4B O56 105.4(18) 11_575 .
O82 P4B O56 105.4(18) . .
O56 P5 O62 115.2(18) . .
O3BA P5 O56 108.1(16) . .
O3BA P5 O56 108.1(16) 11_575 .
O3BA P5 O62 106.5(16) 11_575 .
O3BA P5 O62 106.5(16) . .
O3BA P5 O3BA 113(3) . 11_575
O62 P5B O67 118.5(18) . .
O83 P5B O62 106.5(16) 11_575 .
O83 P5B O62 106.5(16) . .
O83 P5B O67 105.6(16) . .
O83 P5B O67 105.6(16) 11_575 .
O83 P5B O83 114(3) 11_575 .
O49 P6 P4 49.9(12) 13_665 13_665
O49 P6 O67 116.8(17) 13_665 .
O67 P6 P4 166.7(16) . 13_665
O5BA P6 P4 83.1(15) 11_575 13_665
O5BA P6 P4 83.1(15) . 13_665
O5BA P6 O49 107.5(15) . 13_665
O5BA P6 O49 107.5(15) 11_575 13_665
O5BA P6 O67 103.4(16) 11_575 .
O5BA P6 O67 103.4(16) . .
O5BA P6 O5BA 119(3) 11_575 .
W4 Na1 W4 106.9(7) 12_655 .
Na1 Na1 W4 122.2(4) 2_655 12_655
Na1 Na1 W4 122.2(4) 2_655 .
O2BA Na1 W4 77.0(4) . .
O2BA Na1 W4 135.0(9) 12_655 .
O2BA Na1 W4 77.0(4) 12_655 12_655
O2BA Na1 W4 135.0(9) . 12_655
O2BA Na1 Na1 87.2(7) 12_655 2_655
O2BA Na1 Na1 87.2(7) . 2_655
O2BA Na1 O2BA 70.9(9) . 12_655
O2BA Na1 O28 72.1(5) . .
O2BA Na1 O28 72.1(5) 12_655 12_655
O2BA Na1 O28 142.9(9) 12_655 .
O2BA Na1 O28 142.9(9) . 12_655
O28 Na1 W4 134.9(9) . 12_655
O28 Na1 W4 34.5(4) . .
O28 Na1 W4 34.5(4) 12_655 12_655
O28 Na1 W4 134.9(9) 12_655 .
O28 Na1 Na1 87.7(7) 12_655 2_655
O28 Na1 Na1 87.7(7) . 2_655
O28 Na1 O28 144.3(11) 12_655 .
O35 Na1 W4 75.9(5) . .
O35 Na1 W4 75.9(5) . 12_655
O35 Na1 Na1 87.8(8) . 2_655
O35 Na1 O2BA 144.2(5) . 12_655
O35 Na1 O2BA 144.2(5) . .
O35 Na1 O28 72.2(6) . 12_655
O35 Na1 O28 72.2(6) . .
Na0A Na0A O0BA 132.4(8) 13_665 7_645
O82 Na0A O82 172.3(18) 7_645 .
O83 Na0A O82 70.1(11) . .
O83 Na0A O82 109.5(11) 7_645 .
O83 Na0A O83 175.0(18) 7_645 .
O83 Na0A O4BA 107.9(9) . .
O83 Na0A O4BA 71.8(9) 7_645 .
O3BA Na0A Na0A 85.8(9) 7_645 13_665
O3BA Na0A Na0A 85.8(9) . 13_665
O3BA Na0A O82 34.4(11) 7_645 7_645
O3BA Na0A O82 144.6(11) . 7_645
O3BA Na0A O83 143.7(10) . 7_645
O3BA Na0A O83 35.7(10) 7_645 7_645
O3BA Na0A O0BA 79.0(11) 7_645 7_645
O3BA Na0A O0BA 106.8(11) . 7_645
O3BA Na0A O3BA 171.6(19) 7_645 .
O3BA Na0A O4BA 72.2(9) 7_645 7_645
O3BA Na0A O4BA 107.4(9) . 7_645
O3BA Na0A O5BA 107.9(9) 7_645 11_575
O3BA Na0A O5BA 71.6(9) 7_645 13_665
O3BA Na0A O5BA 107.9(9) . 13_665
O3BA Na0A O5BA 71.6(9) . 11_575
O4BA Na0A O82 141.6(9) 7_645 .
O4BA Na0A O82 37.8(9) . .
O5BA Na0A Na0A 86.6(8) 11_575 13_665
O5BA Na0A Na0A 86.6(8) 13_665 13_665
O5BA Na0A O0BA 141.0(13) 11_575 7_645
O5BA Na0A O0BA 45.9(9) 13_665 7_645
O5BA Na0A O5BA 173.1(15) 11_575 13_665
W1 O8BA W1 118.9(14) . 11_565
W7 O1BA W7 93.3(8) 2_655 12_655
P3 O1BA W7 126.3(7) . 2_655
P3 O1BA W7 126.3(7) . 12_655
O0CA O0CA K4 161.2(9) 2_655 .
W1 O2CA K4 114.3(10) . .
K4 O1CA K4 180.0 9_666 .
W1 O3CA W3 149.1(9) . .
W1 O9BA W2 149.3(10) . .
W1 O4CA W1 94.5(9) . 11_565
P1 O4CA W1 126.5(8) . 11_565
P1 O4CA W1 126.5(8) . .
W2 O2BA Na1 101.9(8) . .
P1 O2BA W2 130.0(9) . .
P1 O2BA Na1 128.1(11) . .
W2 O6CA W2 164.1(16) . 12_655
W3 O7CA W3 94.3(8) . 11_565
P1 O7CA W3 126.8(8) . .
P1 O7CA W3 126.9(8) . 11_565
W3 O11 W2 153.1(10) . .
W2 O12 K4 121.5(8) . 9_666
W2 O13 W4 160.9(9) . .
W3 O14 W3 119.8(12) 11_565 .
W3 O15 Mn3 159.4(13) . .
W5 O17 W5 118.4(12) 11_565 .
W5 O18 W5 94.8(8) . 11_565
P2 O18 W5 126.3(7) . .
P2 O18 W5 126.3(7) . 11_565
W5 O19 Mn4 170.7(14) . .
W5 O20 W6 150.3(9) . .
W5 O21 W4 149.5(10) . .
W4 O22 Mn1 148.3(11) . .
W4 O23 W8 158.9(10) . .
W6 O26 W6 119.7(12) . 11_565
W6 O27 W6 93.4(8) 11_565 .
P2 O27 W6 127.1(7) . 11_565
P2 O27 W6 127.1(7) . .
W4 O28 Na1 101.9(8) . .
P2 O28 W4 131.6(9) . .
P2 O28 Na1 126.5(10) . .
W8 O29 W7 151.7(10) . .
W7 O30 W6 164.0(11) . .
W7 O32 W7 119.8(14) 11_565 .
W7 O33 W7 148.5(15) 12_655 .
W8 O35 Na1 103.2(10) . .
P3 O35 W8 130.9(13) . .
P3 O35 Na1 125.9(14) . .
W9 O38 Mn1 148.5(14) . .
W9 O45 W14 143.6(12) . 7_645
W9 O45 W16 143.0(12) . .
W14 O45 W16 58.5(5) 7_645 .
W13 O46 W9 154.3(10) 7_645 .
W9 O47 W9 119.8(13) 11_575 .
W9 O48 W10 153.7(11) . .
W9 O49 W9 94.2(9) . 11_575
P4 O49 W9 122.3(10) . 11_575
P4 O49 W9 122.3(10) . .
P4 O49 P6 79.1(15) . 13_665
P6 O49 W9 121.0(10) 13_665 .
P6 O49 W9 121.0(10) 13_665 11_575
W10 O50 W10 94.0(9) . 11_575
P4 O50 W10 120.1(10) . .
P4 O50 W10 120.1(10) . 11_575
P4B O50 W10 122.2(10) . .
W10 O51 W15B 142.5(12) . .
W10 O51 W16 146.3(11) . .
W10 O53 W10 119.2(13) . 11_575
W10 O54 W11 154.2(11) . .
W11 O55 W15 144.6(11) . .
W11 O55 W15B 146.0(11) . .
W11 O56 W11 93.5(10) 11_575 .
P4B O56 W11 121.2(10) . .
P5 O56 W11 122.2(10) . 11_575
P5 O56 W11 122.2(10) . .
W11 O57 W11 118.1(14) 11_575 .
W11 O59 W12 155.1(11) . .
W12 O60 Mn2 155.9(19) . 4_565
W12 O61 W12 119.7(14) . 11_575
W12 O62 W12 93.1(10) . 11_575
P5 O62 W12 121.7(10) . .
P5 O62 W12 121.7(10) . 11_575
P5B O62 W12 121.4(10) . .
W12 O63 W14B 143.6(11) . .
W12 O63 W15 144.6(11) . .
W12 O64 W13 154.4(11) . .
W13 O65 Mn3 168.0(15) . 6_654
W13 O66 W13 119.6(13) . 11_575
W13 O67 W13 93.7(9) 11_575 .
P5B O67 W13 120.0(10) . .
P6 O67 W13 121.8(10) . 11_575
P6 O67 W13 121.8(10) . .
W13 O68 W14 147.9(11) . .
W13 O68 W14B 142.8(11) . .
W14 O69 Mn4 148(3) . 7_645
W15B O82 Na0A 100.5(14) . .
P4B O82 W15B 131(2) . .
P4B O82 Na0A 128(2) . .
P4B O82 O4BA 100(2) . .
O4BA O82 W15B 92.2(17) . .
O4BA O82 Na0A 70.6(13) . .
W14B O83 Na0A 101.9(13) . .
P5B O83 W14B 132.8(18) . .
P5B O83 Na0A 125.2(18) . .
W3 O0AA W5 159.7(10) . .
W6 O1AA W4 153.2(11) . .
W16 O4AA Mn4 130(3) . .
W15 O2AA Mn2 151(3) . .
W14B O16 Mn2 138(3) . .
W14B O16 Mn5B 151(3) . .
Mn2 O16 Mn5B 39.0(16) . .
W1 O5AA W1 162.7(16) . 12_655
W1 O5AA K4 93.5(8) 12_655 .
W1 O5AA K4 93.5(8) . .
W14 O9AA W15 158(2) . .
W14 O9AA Na0A 96.9(15) . .
W15 O9AA Na0A 95.3(14) . .
W14B O8AA W15B 161(3) . .
W15B O6AA Na0A 98.1(16) . .
O0BA O6AA W15B 171(3) 7_645 .
O0BA O6AA Na0A 75(2) 7_645 .
W15 O7AA W16 164(3) . .
W14B O0BA Na0A 98.5(15) . .
O6AA O0BA W14B 175(3) 7_645 .
O6AA O0BA Na0A 76(2) 7_645 .
W15 O3BA Na0A 100.1(14) . .
P5 O3BA W15 132(2) . .
P5 O3BA Na0A 128(2) . .
O82 O4BA Na0A 71.6(13) . .
W14 O5BA Na0A 97.9(10) 11_575 13_665
P6 O5BA W14 137.9(19) . 11_575
P6 O5BA Na0A 124.0(18) . 13_665
Mn3 O6BA Mn5A 150(3) . .
Mn3 O7BA Mn3 123(5) 4_566 .
Na2 O2 Mn1 133(5) . .
O19 Mn4 Na2 71.9(11) . .
O19 Mn4 O4AA 123.7(17) . .
O69 Mn4 Na2 107.8(16) 7_645 .
O69 Mn4 O19 175(2) 7_645 .
O69 Mn4 O4AA 58.4(16) 7_645 .
O72 Mn4 Na2 129(3) . .
O72 Mn4 O19 96(2) . .
O72 Mn4 O69 88(2) . 7_645
O72 Mn4 O4AA 95(3) . .
O4AA Mn4 Na2 58.8(13) . .
O42 K5CA O42 92(2) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 K4 3.794(11) .
W1 O8BA 1.918(14) .
W1 O2CA 1.720(19) .
W1 O3CA 1.941(19) .
W1 O9BA 1.902(18) .
W1 O4CA 2.249(17) .
W1 O5AA 1.920(4) .
W2 K4 3.990(12) 9_666
W2 O9BA 1.905(17) .
W2 O2BA 2.188(16) .
W2 O6CA 1.883(4) .
W2 O11 1.903(16) .
W2 O12 1.698(17) .
W2 O13 1.861(17) .
W3 O3CA 1.95(2) .
W3 O7CA 2.246(15) .
W3 O11 1.869(17) .
W3 O14 1.903(11) .
W3 O15 1.711(18) .
W3 O0AA 1.911(18) .
W4 Na1 3.726(16) .
W4 O13 1.916(17) .
W4 O21 1.939(17) .
W4 O22 1.739(17) .
W4 O23 1.848(16) .
W4 O28 2.159(15) .
W4 O1AA 1.904(17) .
W5 O17 1.921(12) .
W5 O18 2.242(15) .
W5 O19 1.681(18) .
W5 O20 1.90(2) .
W5 O21 1.872(16) .
W5 O0AA 1.933(18) .
W6 O20 1.97(2) .
W6 O25 1.728(18) .
W6 O26 1.906(12) .
W6 O27 2.264(15) .
W6 O30 1.92(2) .
W6 O1AA 1.865(17) .
W7 O1BA 2.267(15) 2_655
W7 O29 1.905(18) .
W7 O30 1.91(2) .
W7 O31 1.758(18) .
W7 O32 1.906(14) .
W7 O33 1.952(7) .
W8 O23 1.937(16) .
W8 O23 1.937(16) 12_655
W8 O29 1.869(17) 12_655
W8 O29 1.869(17) .
W8 O34 1.75(2) .
W8 O35 2.20(2) .
W9 O38 1.728(19) .
W9 O45 1.887(19) .
W9 O46 1.95(2) .
W9 O47 1.902(13) .
W9 O48 1.88(2) .
W9 O49 2.246(16) .
W10 O48 1.99(2) .
W10 O50 2.251(17) .
W10 O51 1.887(19) .
W10 O53 1.909(13) .
W10 O54 1.91(2) .
W10 O84 1.730(19) .
W11 O54 1.96(2) .
W11 O55 1.850(19) .
W11 O56 2.265(18) .
W11 O57 1.923(14) .
W11 O58 1.707(19) .
W11 O59 1.89(2) .
W12 O59 1.97(2) .
W12 O60 1.67(2) .
W12 O61 1.903(13) .
W12 O62 2.266(18) .
W12 O63 1.90(2) .
W12 O64 1.92(2) .
W13 O46 1.91(2) 7_645
W13 O64 1.94(2) .
W13 O65 1.699(18) .
W13 O66 1.911(13) .
W13 O67 2.264(17) .
W13 O68 1.860(18) .
W14 W16 1.935(3) 7_645
W14 Na0A 3.703(14) .
W14 O45 1.978(19) 7_645
W14 O68 1.967(18) .
W14 O69 1.74(3) .
W14 O9AA 1.85(4) .
W14 O5BA 2.16(3) 11_575
W14B Na0A 3.729(14) .
W14B O63 1.95(2) .
W14B O68 2.014(18) .
W14B O83 2.15(3) .
W14B O16 1.76(4) .
W14B O8AA 1.85(3) .
W14B O0BA 1.85(4) .
W15 Na0A 3.720(14) .
W15 O55 2.015(19) .
W15 O63 1.948(19) .
W15 O2AA 1.73(4) .
W15 O9AA 1.94(4) .
W15 O7AA 1.86(4) .
W15 O3BA 2.22(3) .
W15B O51 1.971(18) .
W15B O55 1.975(19) .
W15B O82 2.20(3) .
W15B O3AA 1.68(4) .
W15B O8AA 1.93(3) .
W15B O6AA 1.88(4) .
W16 Na0A 3.713(15) .
W16 O45 1.981(19) .
W16 O51 1.97(2) .
W16 O4AA 1.66(4) .
W16 O7AA 1.89(4) .
Mn1 Na2 3.17(4) .
Mn1 O22 2.10(2) .
Mn1 O85 2.15(3) .
Mn1 O37 2.29(3) .
Mn1 O38 2.09(2) .
Mn1 O2 2.24(7) .
Na2 O2 1.20(7) .
Na2 Mn4 3.53(5) .
Mn3 Mn3 2.46(5) 4_566
Mn3 O15 2.12(3) .
Mn3 O65 2.19(3) 6_655
Mn3 O6BA 1.66(4) .
Mn3 O7BA 1.40(4) .
Mn2 Mn5B 1.61(6) .
Mn2 O60 2.01(4) 4_565
Mn2 O2AA 2.08(5) .
Mn2 O16 2.33(6) .
Mn5B O16 2.48(6) .
K4 O0CA 3.37(5) .
K4 O2CA 2.75(2) .
K4 O2CA 2.75(2) 12_655
K4 O1CA 2.954(19) .
K4 O12 2.83(2) 9_666
K4 O12 2.83(2) 4_566
K4 O5AA 3.16(3) .
P1 O4CA 1.54(3) .
P1 O2BA 1.534(17) .
P1 O2BA 1.534(17) 11_565
P1 O7CA 1.55(2) .
P2 O18 1.54(2) .
P2 O27 1.53(2) .
P2 O28 1.544(16) .
P2 O28 1.544(16) 11_565
P3 O1BA 1.55(2) .
P3 O1BA 1.55(2) 2_655
P3 O35 1.54(2) 2_655
P3 O35 1.54(2) .
P4 P6 2.09(3) 13_665
P4 O49 1.63(3) .
P4 O50 1.73(3) .
P4B O50 1.62(3) .
P4B O56 1.63(4) .
P4B O82 1.50(4) .
P4B O82 1.50(4) 11_575
P5 O56 1.65(3) .
P5 O62 1.68(3) .
P5 O3BA 1.47(4) 11_575
P5 O3BA 1.47(4) .
P5B O62 1.61(3) .
P5B O67 1.68(3) .
P5B O83 1.55(3) .
P5B O83 1.55(3) 11_575
P6 O49 1.65(3) 13_665
P6 O67 1.65(3) .
P6 O5BA 1.46(2) 11_575
P6 O5BA 1.46(2) .
Na1 Na1 2.76(6) 2_655
Na1 O2BA 2.62(2) 12_655
Na1 O2BA 2.62(2) .
Na1 O28 2.623(16) 12_655
Na1 O28 2.623(16) .
Na1 O35 2.61(3) .
Na0A Na0A 2.84(5) 13_665
Na0A O82 2.66(3) 7_645
Na0A O82 2.66(3) .
Na0A O83 2.63(3) 7_645
Na0A O83 2.63(3) .
Na0A O0BA 2.97(5) 7_645
Na0A O3BA 2.63(3) .
Na0A O3BA 2.63(3) 7_645
Na0A O4BA 2.64(2) 7_645
Na0A O4BA 2.64(2) .
Na0A O5BA 2.73(3) 11_575
Na0A O5BA 2.73(3) 13_665
Li0C O42 1.51(10) .
O0CA O0CA 1.55(10) 2_655
O19 Mn4 2.09(3) .
O42 K5CA 3.29(5) .
O69 Mn4 1.97(4) 7_645
O72 Mn4 1.58(7) .
O82 O4BA 1.72(4) .
O4AA Mn4 2.52(5) .
O6AA O0BA 1.46(5) 7_645
O6BA Mn5A 2.16(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.005 0.506 5829 2361 ' '
2 0.196 0.000 0.500 31 10 ' '
3 0.196 0.000 0.000 29 7 ' '
4 0.304 0.000 0.000 31 9 ' '
5 0.304 0.000 0.500 29 7 ' '
6 0.696 0.000 0.000 31 10 ' '
7 0.696 0.000 0.500 29 7 ' '
8 0.804 0.000 0.500 31 9 ' '
9 0.804 0.000 0.000 29 7 ' '
10 0.196 0.500 1.000 29 7 ' '
11 0.304 0.500 0.500 29 7 ' '
12 0.696 0.500 0.500 29 7 ' '
13 0.804 0.500 1.000 29 7 ' '
14 0.196 0.500 0.500 31 10 ' '
15 0.304 0.500 1.000 31 9 ' '
16 0.696 0.500 0.000 31 10 ' '
17 0.804 0.500 0.500 31 10 ' '
