#------------------------------------------------------------------------------
#$Date: 2019-12-14 02:17:34 +0200 (Sat, 14 Dec 2019) $
#$Revision: 245119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/37/4133774.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_4133774
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(K1.2 Na9.47 Ni24.04 O952 P40 W240), 14.18(O), 2(Li0.3 Na0.05 O0.25), 1.27(K)'
_chemical_formula_sum            'K1.42 Li0.6 Na1.28 Ni3.01 O133.68 P5 W30'
_chemical_formula_weight         8074.85
_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                   52.101(9)
_cell_length_b                   21.545(4)
_cell_length_c                   26.104(5)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.45
_cell_volume                     29302(9)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            118263
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.408
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker Microstar FR-592'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.020
_exptl_absorpt_correction_T_max  0.2598
_exptl_absorpt_correction_T_min  0.1322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1321 before and 0.0668 after correction. The Ratio of minimum to maximum transmission is 0.5089. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.661
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             27932
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.031
_refine_diff_density_max         4.156
_refine_diff_density_min         -4.872
_refine_diff_density_rms         0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         15037
_refine_ls_number_restraints     1639
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+12593.4590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11216
_reflns_number_total             15037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10277_si_004.cif
_cod_data_source_block           NiImma
_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_formula_sum        'K1.42 Li0.60 Na1.28 Ni3.01 O133.68 P5 W30'
_cod_database_code               4133774
_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   0.632
_shelx_estimated_absorpt_t_min   0.363
_olex2_refinement_description
;
1. Shared sites
{K18, Li18}
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O0BA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O43) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O8CA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3AA) \\sim Ueq, Uanis(O4BA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Na2) = Uanis(Li18) = Uanis(K18)
Uanis(Ni4A) = Uanis(Ni4B)
Uanis(O85) = Uanis(W16)
Uanis(Ni2A) = Uanis(Ni2B)
Uanis(Ni1) = Uanis(Ni5) = Uanis(Ni4B) = Uanis(Ni4A) = Uanis(Ni2B) = Uanis(Ni2A)
Uanis(K18) = Uanis(K12)
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 0.002
4. Others
 1*[Sof(K18)]=0.7 with esd of 0.01
 Fixed Sof: W14(0.5) W14B(0.5) W15(0.5) W15B(0.5) W16(0.5) Ni1(0.7) P4(0.25)
 P4B(0.25) P5(0.25) P5B(0.25) P6(0.25) O37(0.5) O39(0.5) Ni5(0.1) O44(0.5)
 O69(0.5) O70(0.5) O71(0.5) O72(0.5) O73(0.5) O74(0.5) O75(0.5) O76(0.5)
 O82(0.5) O83(0.5) O84(0.5) O85(0.5) O86(0.5) O87(0.5) Na2(0.05) Ni4B(0.2)
 Li18(0.3) K12(0.075) Ni2B(0.2) O43(0.33333) O2AA(0.25) O3AA(0.5) O4AA(0.5)
 O5AA(0.5) O4(0.33333) O7AA(0.5) O8AA(0.25) O0BA(0.5) O4BA(0.25) O2BA(0.25)
 O5BA(0.25) O9BA(0.125) O2(0.5) O7BA(0.5) O8BA(0.4) O0CA(0.16667) O1CA(0.33333)
 O2CA(0.0625) O9AA(0.25) O3CA(0.25) O4CA(0.33333) O5CA(0.25) O7CA(0.5)
 O8CA(0.5) O9CA(0.5)
;
_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 0.53651(3) 0.32684(5) 0.50829(5) 0.0382(3) Uani 1 1 d . U . . .
W2 W 0.53600(2) 0.40700(5) 0.38367(4) 0.0248(2) Uani 1 1 d . U . . .
W3 W 0.59515(2) 0.32678(5) 0.42362(5) 0.0381(3) Uani 1 1 d . U . . .
W4 W 0.55776(2) 0.40691(5) 0.24738(4) 0.0259(2) Uani 1 1 d . U . A 1
W5 W 0.61736(2) 0.32685(5) 0.28547(6) 0.0397(3) Uani 1 1 d . U . . .
W6 W 0.59523(3) 0.32683(5) 0.14808(6) 0.0402(3) Uani 1 1 d . U . B 2
W7 W 0.53629(3) 0.32692(6) 0.06262(6) 0.0435(3) Uani 1 1 d . U . B 2
W8 W 0.500000 0.40825(7) 0.16259(6) 0.0276(3) Uani 1 2 d S TU P A .
W9 W 0.63485(2) 0.67337(6) 0.29491(7) 0.0487(4) Uani 1 1 d . U . . .
W10 W 0.64348(3) 0.67333(6) 0.15111(7) 0.0500(4) Uani 1 1 d . U . . .
W11 W 0.69287(3) 0.67318(6) 0.04481(6) 0.0510(4) Uani 1 1 d . U . . .
W12 W 0.76417(3) 0.67320(6) 0.01733(5) 0.0514(4) Uani 1 1 d . U . . .
W13 W 0.82992(3) 0.67302(6) 0.07862(6) 0.0501(4) Uani 1 1 d . U . . .
W14 W 0.80314(5) 0.59309(10) 0.19320(9) 0.0317(5) Uani 0.5 1 d . U . A 1
W14B W 0.77558(4) 0.59250(10) 0.13832(9) 0.0312(5) Uani 0.5 1 d . U . A 2
W15 W 0.73833(5) 0.59298(11) 0.13194(10) 0.0332(5) Uani 0.5 1 d . U . A 1
W15B W 0.70508(4) 0.59265(9) 0.16494(9) 0.0298(5) Uani 0.5 1 d . U . A 2
W16 W 0.68977(4) 0.59284(10) 0.23664(9) 0.0314(5) Uani 0.5 1 d . U . A 1
Ni1 Ni 0.58696(15) 0.5552(3) 0.2760(3) 0.0676(15) Uani 0.7 1 d . U . A 1
P1 P 0.53888(16) 0.250000 0.3931(3) 0.0181(15) Uani 1 2 d S TU P . .
P2 P 0.56349(16) 0.250000 0.2450(3) 0.0183(15) Uani 1 2 d S TU P A .
P3 P 0.500000 0.250000 0.1536(5) 0.023(2) Uani 1 4 d S TU P A .
P4 P 0.6841(3) 0.750000 0.2359(8) 0.025(3) Uani 0.5 2 d S TU P A 1
P4B P 0.7009(4) 0.750000 0.1579(8) 0.027(3) Uani 0.5 2 d S TU P A 2
P5 P 0.7366(4) 0.750000 0.1212(8) 0.026(3) Uani 0.5 2 d S TU P A 1
P5B P 0.7777(4) 0.750000 0.1284(8) 0.025(3) Uani 0.5 2 d S TU P A 2
P6 P 0.8080(4) 0.750000 0.1868(8) 0.025(3) Uani 0.5 2 d S TU P A 1
O0AA O 0.5417(6) 0.250000 0.5435(11) 0.042(4) Uani 1 2 d S TU P . .
O1BA O 0.4771(5) 0.250000 0.1165(9) 0.032(5) Uani 1 2 d S TU P . .
O3BA O 0.500000 0.3212(13) 0.5179(10) 0.037(5) Uani 1 2 d S TU P . .
O3 O 0.5429(4) 0.3779(9) 0.5568(7) 0.040(4) Uani 1 1 d . U . . .
O5 O 0.5725(3) 0.3216(8) 0.4835(7) 0.033(3) Uani 1 1 d . U . . .
O6 O 0.5302(4) 0.3825(9) 0.4536(7) 0.033(4) Uiso 1 1 d . U . . .
O7 O 0.5311(5) 0.250000 0.4504(9) 0.026(3) Uani 1 2 d S TU P . .
O8 O 0.5301(3) 0.3081(7) 0.3682(7) 0.025(2) Uani 1 1 d . U . . .
O9 O 0.500000 0.4119(12) 0.3739(10) 0.029(4) Uani 1 2 d S TU P . .
O10 O 0.5688(5) 0.250000 0.3955(10) 0.028(3) Uani 1 2 d S TU P . .
O11 O 0.5708(3) 0.3815(8) 0.3950(7) 0.031(3) Uani 1 1 d . U . . .
O12 O 0.5409(4) 0.4847(8) 0.3957(9) 0.042(4) Uani 1 1 d . U . . .
O13 O 0.5413(3) 0.4101(8) 0.3123(7) 0.029(2) Uani 1 1 d . U . . .
O14 O 0.6100(5) 0.250000 0.4456(12) 0.040(4) Uani 1 2 d S TU P . .
O15 O 0.6165(4) 0.3777(9) 0.4507(9) 0.041(4) Uani 1 1 d . U . . .
O16 O 0.6116(3) 0.3217(8) 0.3579(8) 0.033(2) Uani 1 1 d . U . . .
O17 O 0.6360(5) 0.250000 0.2861(13) 0.041(4) Uani 1 2 d S TU P . .
O18 O 0.5878(4) 0.250000 0.2785(10) 0.026(3) Uani 1 2 d S TU P . .
O19 O 0.6427(4) 0.3780(10) 0.2887(9) 0.048(3) Uani 1 1 d . U . . .
O20 O 0.6157(4) 0.3229(9) 0.2112(8) 0.040(3) Uani 1 1 d . U . . .
O1AA O 0.5897(3) 0.3806(8) 0.2827(7) 0.030(3) Uani 1 1 d . U . . .
O22 O 0.5656(4) 0.4846(9) 0.2441(9) 0.043(3) Uani 1 1 d . U . . .
O23 O 0.5255(4) 0.4124(8) 0.2161(7) 0.031(2) Uani 1 1 d . U . . .
O24 O 0.5747(4) 0.3807(9) 0.1863(8) 0.034(3) Uani 1 1 d . U . A 1
O6AA O 0.6154(4) 0.3780(10) 0.1162(8) 0.046(4) Uani 1 1 d . U . . .
O26 O 0.6102(5) 0.250000 0.1254(11) 0.037(4) Uani 1 2 d S TU P . .
O27 O 0.5739(5) 0.250000 0.1896(10) 0.029(3) Uani 1 2 d S TU P . .
O28 O 0.5484(3) 0.3094(7) 0.2536(7) 0.025(2) Uani 1 1 d . U . . .
O29 O 0.5251(4) 0.3813(9) 0.1143(7) 0.037(4) Uani 1 1 d . U . . .
O30 O 0.5694(4) 0.3239(10) 0.0958(9) 0.041(3) Uani 1 1 d . U . B 2
O31 O 0.5456(4) 0.3774(10) 0.0156(7) 0.043(5) Uani 1 1 d . U . C 1
O32 O 0.5423(5) 0.250000 0.0276(11) 0.045(8) Uani 1 2 d S TU P D 1
O33 O 0.500000 0.3206(12) 0.0413(10) 0.032(6) Uiso 1 2 d S TU P E 1
O34 O 0.500000 0.4853(12) 0.1460(11) 0.037(5) Uani 1 2 d S TU P . .
O35 O 0.500000 0.3082(11) 0.1846(9) 0.026(3) Uani 1 2 d S TU P . .
O36 O 0.5618(6) 0.5813(12) 0.3360(12) 0.079(7) Uani 1 1 d . U . . .
O37 O 0.6007(10) 0.493(3) 0.347(2) 0.066(14) Uiso 0.5 1 d . U . . .
O38 O 0.6098(4) 0.6237(10) 0.3051(11) 0.055(3) Uani 1 1 d . U . . .
O39 O 0.6246(10) 0.496(3) 0.201(2) 0.072(10) Uani 0.5 1 d . U . A 1
Ni5 Ni 0.6218(10) 0.517(2) 0.241(2) 0.0676(15) Uani 0.1 1 d . U . . .
O44 O 0.6818(8) 0.5160(19) 0.2351(17) 0.047(5) Uani 0.5 1 d . U . . .
O45 O 0.6625(4) 0.6180(9) 0.2848(9) 0.042(3) Uani 1 1 d . U . . .
O46 O 0.6454(4) 0.6787(9) 0.3685(10) 0.046(3) Uani 1 1 d . U . . .
O47 O 0.6163(5) 0.750000 0.3004(15) 0.052(4) Uani 1 2 d S TU P . .
O48 O 0.6317(4) 0.6793(9) 0.2232(10) 0.050(3) Uani 1 1 d . U . . .
O49 O 0.6632(5) 0.750000 0.2839(12) 0.037(3) Uani 1 2 d S TU P . .
O50 O 0.6703(5) 0.750000 0.1767(12) 0.039(3) Uani 1 2 d S TU P . .
O51 O 0.6687(4) 0.6182(10) 0.1753(9) 0.044(3) Uani 1 1 d . U . . .
O52 O 0.6198(4) 0.6238(10) 0.1291(10) 0.054(4) Uani 1 1 d . U . . .
O53 O 0.6262(6) 0.750000 0.1350(15) 0.057(4) Uani 1 2 d S TU P . .
O54 O 0.6611(4) 0.6780(10) 0.0879(10) 0.052(3) Uani 1 1 d . U . . .
O55 O 0.7067(4) 0.6167(10) 0.0928(8) 0.043(2) Uani 1 1 d . U . . .
O56 O 0.7074(5) 0.750000 0.0960(11) 0.037(3) Uani 1 2 d S TU P . .
O57 O 0.6836(7) 0.750000 0.0106(12) 0.050(4) Uani 1 2 d S TU P . .
O58 O 0.6812(5) 0.6225(11) 0.0003(10) 0.057(4) Uani 1 1 d . U . . .
O59 O 0.7265(5) 0.6778(10) 0.0158(8) 0.048(3) Uani 1 1 d . U . . .
O60 O 0.7676(5) 0.6235(11) -0.0321(9) 0.058(4) Uani 1 1 d . U . . .
O61 O 0.7664(7) 0.750000 -0.0200(11) 0.053(4) Uani 1 2 d S TU P . .
O62 O 0.7609(6) 0.750000 0.0757(10) 0.037(3) Uani 1 2 d S TU P . .
O63 O 0.7608(4) 0.6178(9) 0.0723(8) 0.042(2) Uani 1 1 d . U . . .
O64 O 0.8012(5) 0.6789(9) 0.0321(9) 0.051(3) Uani 1 1 d . U . . .
O65 O 0.8477(4) 0.6218(9) 0.0420(9) 0.051(5) Uani 1 1 d . U . . .
O66 O 0.8424(6) 0.750000 0.0505(13) 0.050(6) Uani 1 2 d S TU P . .
O67 O 0.8099(5) 0.750000 0.1217(11) 0.037(3) Uani 1 2 d S TU P . .
O68 O 0.8114(4) 0.6173(9) 0.1185(8) 0.042(3) Uani 1 1 d . U . . .
O69 O 0.7947(7) 0.6903(15) 0.2040(15) 0.029(3) Uani 0.5 1 d . U . A 1
O70 O 0.8089(8) 0.5153(17) 0.1848(17) 0.040(8) Uani 0.5 1 d . U . . .
O71 O 0.7694(7) 0.5911(16) 0.1742(16) 0.031(3) Uani 0.5 1 d . U . A 1
O72 O 0.7797(8) 0.5139(17) 0.1264(17) 0.043(4) Uani 0.5 1 d . U . . .
O73 O 0.7389(7) 0.6913(16) 0.1519(14) 0.031(3) Uani 0.5 1 d . U . A 1
O74 O 0.7174(7) 0.5908(17) 0.1919(16) 0.033(3) Uani 0.5 1 d . U . A 1
O75 O 0.7385(9) 0.5160(19) 0.1174(17) 0.048(4) Uani 0.5 1 d . U . . .
O76 O 0.6998(6) 0.6868(16) 0.2387(16) 0.031(3) Uani 0.5 1 d . U . A 1
O82 O 0.7127(7) 0.6901(15) 0.1792(14) 0.028(3) Uani 0.5 1 d . U . A 2
O83 O 0.7715(7) 0.6878(16) 0.1553(14) 0.029(3) Uani 0.5 1 d . U . A 2
O84 O 0.7008(8) 0.5158(18) 0.1538(18) 0.045(5) Uani 0.5 1 d . U . . .
O85 O 0.7067(8) 0.5907(16) 0.2359(15) 0.0314(5) Uani 0.5 1 d . U . A 2
O86 O 0.7890(9) 0.5904(19) 0.2068(16) 0.037(4) Uani 0.5 1 d . U . A 2
O87 O 0.7436(8) 0.5887(17) 0.1599(18) 0.030(3) Uani 0.5 1 d . U . A 2
Na3 Na 0.750000 0.6802(11) 0.250000 0.028(2) Uani 0.60(4) 2 d S TU P . .
Na2 Na 0.500000 0.590(19) 0.292(15) 0.127(5) Uani 0.1 2 d S TU P . .
Ni4B Ni 0.6628(5) 0.4426(12) 0.2615(13) 0.0676(15) Uani 0.2 1 d . U . A 1
Li18 Li 0.500000 0.5717(8) 0.3972(7) 0.127(5) Uani 0.6 2 d S TU P . .
K18 K 0.500000 0.5717(8) 0.3972(7) 0.127(5) Uani 1.272(19) 2 d . U . . .
Ni4A Ni 0.6681(6) 0.4461(14) 0.3029(15) 0.0676(15) Uani 0.169(12) 1 d . U . A 2
K12 K 0.578(3) 0.500000 0.500000 0.127(5) Uani 0.15 2 d S TU P F 2
Na15 Na 0.500000 0.3175(12) 0.2858(9) 0.030(3) Uani 0.58(4) 2 d S TU P A .
Ni2B Ni 0.7720(5) 0.4437(12) 0.0798(12) 0.0676(15) Uani 0.2 1 d . U . A 1
Ni2A Ni 0.7518(8) 0.4427(18) 0.0772(18) 0.0676(15) Uani 0.133(12) 1 d . U . A 2
O43 O 0.6927(15) 0.418(4) 0.310(3) 0.062(4) Uani 0.3333 1 d . U . . .
O2AA O 0.6008(9) 0.750000 0.4349(18) 0.024(10) Uiso 0.5 2 d S TU P G 1
O3AA O 0.6290(11) 0.442(3) 0.505(2) 0.072(9) Uani 0.5 1 d . U . . .
O4AA O 0.5985(11) 0.601(3) 0.431(2) 0.068(15) Uiso 0.5 1 d . U . H 1
O5AA O 0.6709(7) 0.5137(17) 0.4220(14) 0.031(8) Uiso 0.5 1 d . U . . .
O4 O 0.7623(15) 0.513(4) 0.017(3) 0.070(6) Uani 0.3333 1 d . U . . .
O7AA O 0.6164(8) 0.4860(19) 0.2837(16) 0.041(10) Uiso 0.5 1 d . U . A .
O8AA O 0.649(2) 0.493(6) 0.363(5) 0.09(3) Uani 0.25 1 d . U . . .
O0BA O 0.5717(10) 0.616(2) 0.211(2) 0.066(6) Uani 0.5 1 d . U . . .
O4BA O 0.601(3) 0.500(7) 0.479(5) 0.096(7) Uani 0.25 1 d . U . . .
O2BA O 0.500000 0.532(6) 0.287(5) 0.13(2) Uani 0.5 2 d S TU P . .
O5BA O 0.6840(19) 0.423(5) 0.156(4) 0.06(3) Uiso 0.25 1 d . U . . .
O9BA O 0.578(3) 0.750000 0.209(6) 0.06(4) Uiso 0.25 2 d S TU P I 1
O2 O 0.6438(7) 0.5132(18) 0.1518(15) 0.037(9) Uiso 0.5 1 d . U . J 2
O7BA O 0.6368(10) 0.514(2) 0.296(2) 0.062(13) Uiso 0.5 1 d . U . A .
O8BA O 0.5374(8) 0.487(2) 0.0642(16) 0.025(9) Uiso 0.4 1 d . U . . .
O0CA O 0.500000 0.719(4) 0.167(3) 0.036(18) Uiso 0.3333 2 d S TU P . .
O1CA O 0.5729(12) 0.403(3) 0.168(2) 0.034(15) Uiso 0.3333 1 d . U . B 2
O2CA O 0.500000 0.500000 0.000000 0.05(4) Uiso 0.25 4 d S TU P . .
O1 O 0.500000 0.500000 0.500000 0.078(17) Uiso 1 4 d S TU P K 2
O9AA O 0.5950(19) 0.329(4) 0.120(4) 0.042(3) Uani 0.25 1 d . U . B 2
O3CA O 0.5309(17) 0.326(4) 0.031(4) 0.04(2) Uiso 0.25 1 d . U . B 2
O4CA O 0.5580(8) 0.7198(19) 0.2465(16) 0.011(8) Uiso 0.3333 1 d . U . L 2
O5CA O 0.569(2) 0.293(6) 0.099(5) 0.06(3) Uiso 0.25 1 d . U . M 1
O7CA O 0.5491(7) 0.506(4) 0.495(3) 0.051(12) Uiso 0.5 1 d . U . N 1
O8CA O 0.6887(10) 0.425(2) 0.234(2) 0.059(4) Uani 0.5 1 d . U . . .
O9CA O 0.5967(10) 0.632(3) 0.416(2) 0.055(13) Uiso 0.5 1 d . U . O 2
O6BA O 0.6116(4) 0.500000 0.000000 0.009(4) 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O0AA W1 O3BA 91.2(13) . .
O0AA W1 O5 88.6(11) . .
O0AA W1 O7 72.8(8) . .
O3BA W1 O5 166.6(9) . .
O3BA W1 O7 85.3(10) . .
O3 W1 O0AA 100.0(10) . .
O3 W1 O3BA 97.8(11) . .
O3 W1 O5 95.4(9) . .
O3 W1 O6 100.6(9) . .
O3 W1 O7 172.3(8) . .
O5 W1 O7 81.9(8) . .
O6 W1 O0AA 159.3(9) . .
O6 W1 O3BA 88.1(10) . .
O6 W1 O5 87.4(8) . .
O6 W1 O7 86.4(7) . .
O6 W2 O8 83.5(7) . .
O6 W2 Na15 115.5(7) . .
O8 W2 Na15 45.3(6) . .
O9 W2 O6 89.3(10) . .
O9 W2 O8 83.7(9) . .
O9 W2 O11 166.5(9) . .
O9 W2 Na15 55.7(8) . .
O11 W2 O6 85.6(8) . .
O11 W2 O8 83.3(7) . .
O11 W2 Na15 115.8(6) . .
O12 W2 O6 96.7(9) . .
O12 W2 O8 179.5(8) . .
O12 W2 O9 96.8(10) . .
O12 W2 O11 96.3(9) . .
O12 W2 O13 97.1(9) . .
O12 W2 Na15 134.9(9) . .
O13 W2 O6 166.1(8) . .
O13 W2 O8 82.7(7) . .
O13 W2 O9 90.6(9) . .
O13 W2 O11 91.4(8) . .
O13 W2 Na15 54.0(6) . .
O5 W3 O10 81.5(8) . .
O11 W3 O5 86.9(8) . .
O11 W3 O10 85.5(7) . .
O11 W3 O14 158.6(9) . .
O11 W3 O16 88.9(8) . .
O14 W3 O5 87.4(11) . .
O14 W3 O10 73.3(8) . .
O14 W3 O16 92.2(11) . .
O15 W3 O5 95.7(9) . .
O15 W3 O10 172.4(9) . .
O15 W3 O11 101.5(8) . .
O15 W3 O14 99.6(9) . .
O15 W3 O16 96.6(9) . .
O16 W3 O5 167.6(7) . .
O16 W3 O10 86.5(8) . .
O13 W4 O1AA 88.6(8) . .
O13 W4 O24 164.7(8) . .
O13 W4 O28 82.3(7) . .
O13 W4 Na15 54.0(7) . .
O1AA W4 O28 83.0(7) . .
O1AA W4 Na15 114.0(6) . .
O22 W4 O13 96.6(9) . .
O22 W4 O1AA 95.8(9) . .
O22 W4 O23 97.5(9) . .
O22 W4 O24 97.9(10) . .
O22 W4 O28 178.4(9) . .
O22 W4 Na15 135.2(8) . .
O23 W4 O13 89.0(8) . .
O23 W4 O1AA 166.7(7) . .
O23 W4 O24 93.9(8) . .
O23 W4 O28 83.7(7) . .
O23 W4 Na15 54.8(7) . .
O24 W4 O1AA 85.1(8) . .
O24 W4 O28 83.1(8) . .
O24 W4 Na15 116.5(7) . .
O28 W4 Na15 44.9(6) . .
O16 W5 O17 91.2(11) . .
O16 W5 O18 86.0(8) . .
O16 W5 O20 167.1(7) . .
O17 W5 O18 73.4(8) . .
O17 W5 O20 89.6(11) . .
O19 W5 O16 96.2(10) . .
O19 W5 O17 99.5(10) . .
O19 W5 O18 172.6(9) . .
O19 W5 O20 96.3(10) . .
O19 W5 O1AA 101.4(9) . .
O20 W5 O18 81.9(8) . .
O1AA W5 O16 87.3(8) . .
O1AA W5 O17 159.1(9) . .
O1AA W5 O18 85.8(7) . .
O1AA W5 O20 87.3(8) . .
O20 W6 O27 80.5(8) . .
O20 W6 O1CA 97.2(18) . .
O6AA W6 O20 95.8(10) . .
O6AA W6 O26 98.9(10) . .
O6AA W6 O27 171.5(9) . .
O6AA W6 O30 96.0(10) . .
O6AA W6 O1CA 87.5(19) . .
O26 W6 O20 90.0(11) . .
O26 W6 O27 73.6(8) . .
O26 W6 O1CA 169.9(19) . .
O30 W6 O20 167.5(8) . .
O30 W6 O26 92.1(11) . .
O30 W6 O27 88.4(9) . .
O30 W6 O1CA 79.3(18) . .
O1CA W6 O27 100.5(18) . .
O9AA W6 O20 148(8) . .
O9AA W6 O6AA 59(7) . .
O9AA W6 O26 76(7) . .
O9AA W6 O27 121(7) . .
O9AA W6 O30 44(8) . .
O9AA W6 O1CA 101(7) . .
O29 W7 O1BA 85.2(7) . 2_655
O29 W7 O30 88.6(9) . .
O3CA W7 O29 127(6) . .
O3CA W7 O30 135(6) . .
O23 W8 O23 87.1(11) 12_655 .
O23 W8 O35 81.8(7) . .
O23 W8 O35 81.8(7) 12_655 .
O29 W8 O23 91.1(8) 12_655 12_655
O29 W8 O23 164.7(8) . 12_655
O29 W8 O23 91.1(8) . .
O29 W8 O23 164.7(8) 12_655 .
O29 W8 O29 86.6(13) 12_655 .
O29 W8 O35 82.9(7) . .
O29 W8 O35 82.9(7) 12_655 .
O34 W8 O23 97.9(9) . 12_655
O34 W8 O23 97.9(9) . .
O34 W8 O29 97.3(9) . 12_655
O34 W8 O29 97.3(9) . .
O34 W8 O35 179.7(12) . .
O38 W9 O45 102.1(9) . .
O38 W9 O46 95.5(11) . .
O38 W9 O47 98.2(10) . .
O38 W9 O48 97.5(11) . .
O38 W9 O49 171.1(9) . .
O45 W9 O46 87.7(9) . .
O45 W9 O47 159.7(9) . .
O45 W9 O49 86.8(7) . .
O46 W9 O49 84.3(10) . .
O47 W9 O46 91.0(13) . .
O47 W9 O49 73.0(9) . .
O48 W9 O45 88.3(10) . .
O48 W9 O46 166.9(8) . .
O48 W9 O47 88.4(13) . .
O48 W9 O49 83.1(10) . .
O48 W10 O50 82.2(10) . .
O51 W10 O48 86.5(9) . .
O51 W10 O50 86.0(8) . .
O51 W10 O53 160.2(10) . .
O51 W10 O54 89.2(10) . .
O52 W10 O48 97.7(11) . .
O52 W10 O50 171.2(9) . .
O52 W10 O51 102.8(9) . .
O52 W10 O53 97.0(10) . .
O52 W10 O54 95.2(11) . .
O53 W10 O48 90.4(14) . .
O53 W10 O50 74.2(9) . .
O54 W10 O48 167.0(9) . .
O54 W10 O50 85.3(10) . .
O54 W10 O53 89.5(14) . .
O54 W11 O56 84.7(10) . .
O55 W11 O54 88.6(9) . .
O55 W11 O56 87.3(8) . .
O55 W11 O57 161.6(10) . .
O55 W11 O59 87.0(9) . .
O57 W11 O54 90.5(13) . .
O57 W11 O56 74.4(9) . .
O58 W11 O54 97.1(11) . .
O58 W11 O55 100.1(10) . .
O58 W11 O56 172.5(10) . .
O58 W11 O57 98.3(11) . .
O58 W11 O59 95.1(11) . .
O59 W11 O54 167.6(9) . .
O59 W11 O56 83.6(10) . .
O59 W11 O57 90.0(12) . .
O59 W12 O62 84.3(10) . .
O59 W12 O64 168.0(9) . .
O60 W12 O59 97.0(11) . .
O60 W12 O61 98.7(11) . .
O60 W12 O62 172.1(9) . .
O60 W12 O63 101.0(10) . .
O60 W12 O64 94.9(11) . .
O61 W12 O59 90.4(13) . .
O61 W12 O62 73.5(9) . .
O61 W12 O64 89.2(13) . .
O63 W12 O59 87.5(9) . .
O63 W12 O61 160.3(10) . .
O63 W12 O62 86.8(8) . .
O63 W12 O64 88.9(10) . .
O64 W12 O62 84.0(10) . .
O46 W13 O64 169.1(8) 7_645 .
O46 W13 O66 89.5(13) 7_645 .
O46 W13 O67 84.5(10) 7_645 .
O64 W13 O67 84.6(10) . .
O65 W13 O46 94.6(11) . 7_645
O65 W13 O64 96.3(11) . .
O65 W13 O66 99.0(10) . .
O65 W13 O67 172.4(8) . .
O65 W13 O68 100.1(9) . .
O66 W13 O64 88.1(13) . .
O66 W13 O67 73.4(9) . .
O68 W13 O46 89.2(9) . 7_645
O68 W13 O64 89.5(10) . .
O68 W13 O66 160.8(9) . .
O68 W13 O67 87.4(8) . .
W16 W14 O45 62.1(7) 7_645 7_645
W16 W14 O68 152.4(6) 7_645 .
W16 W14 O69 85.1(10) 7_645 .
W16 W14 Na3 75.75(11) 7_645 .
O45 W14 O68 91.0(9) 7_645 .
O45 W14 O69 83.1(11) 7_645 .
O45 W14 Na3 115.7(6) 7_645 .
O68 W14 O69 85.5(11) . .
O68 W14 Na3 114.3(6) . .
O69 W14 Na3 45.2(10) . .
O70 W14 W16 95.1(15) . 7_645
O70 W14 O45 98.3(15) . 7_645
O70 W14 O68 95.1(15) . .
O70 W14 O69 178.4(17) . .
O70 W14 O71 96.4(18) . .
O70 W14 Na3 133.3(14) . .
O71 W14 W16 117.2(13) . 7_645
O71 W14 O45 165.3(12) . 7_645
O71 W14 O68 87.1(14) . .
O71 W14 O69 82.2(15) . .
O71 W14 Na3 52.7(12) . .
O63 W14B O68 93.6(9) . .
O63 W14B O83 82.8(12) . .
O63 W14B Na3 114.0(6) . .
O68 W14B O83 83.7(11) . .
O68 W14B Na3 113.5(6) . .
O72 W14B O63 99.3(17) . .
O72 W14B O68 95.6(15) . .
O72 W14B O83 178(2) . .
O72 W14B O86 96(2) . .
O72 W14B O87 97.5(18) . .
O72 W14B Na3 132.9(13) . .
O83 W14B Na3 46.0(10) . .
O86 W14B O63 165.0(13) . .
O86 W14B O68 84.8(15) . .
O86 W14B O83 82.2(16) . .
O86 W14B Na3 54.0(12) . .
O87 W14B O63 85.6(17) . .
O87 W14B O68 166.9(13) . .
O87 W14B O83 83.2(15) . .
O87 W14B O86 93(2) . .
O87 W14B Na3 55.5(14) . .
O55 W15 O63 91.0(9) . .
O55 W15 O73 83.5(11) . .
O55 W15 Na3 115.8(6) . .
O63 W15 O73 85.3(11) . .
O63 W15 Na3 114.6(6) . .
O71 W15 O55 166.2(12) . .
O71 W15 O63 87.6(13) . .
O71 W15 O73 82.7(14) . .
O71 W15 Na3 53.1(11) . .
O73 W15 Na3 45.4(10) . .
O74 W15 O55 87.4(14) . .
O74 W15 O63 165.9(13) . .
O74 W15 O71 90.6(17) . .
O74 W15 O73 80.6(15) . .
O74 W15 Na3 54.3(12) . .
O75 W15 O55 98.0(16) . .
O75 W15 O63 94.8(17) . .
O75 W15 O71 95.8(18) . .
O75 W15 O73 178.5(19) . .
O75 W15 O74 99(2) . .
O75 W15 Na3 133.4(15) . .
O51 W15B O82 83.3(11) . .
O51 W15B O87 165.7(12) . .
O55 W15B O51 95.6(9) . .
O55 W15B O82 84.3(11) . .
O55 W15B O87 84.6(15) . .
O84 W15B O51 99.7(16) . .
O84 W15B O55 95.6(17) . .
O84 W15B O82 177.0(18) . .
O84 W15B O85 99.0(19) . .
O84 W15B O87 94.5(18) . .
O85 W15B O51 85.1(14) . .
O85 W15B O55 165.0(12) . .
O85 W15B O82 80.9(14) . .
O85 W15B O87 91.1(18) . .
O87 W15B O82 82.5(14) . .
W14 W16 O45 61.1(7) 7_645 .
W14 W16 O51 152.3(6) 7_645 .
W14 W16 O76 85.5(11) 7_645 .
W14 W16 Na3 74.73(11) 7_645 .
O44 W16 W14 94.2(15) . 7_645
O44 W16 O45 96.1(16) . .
O44 W16 O51 96.4(16) . .
O44 W16 O74 98.7(19) . .
O44 W16 O76 180(2) . .
O44 W16 Na3 135.0(16) . .
O45 W16 O51 92.4(9) . .
O45 W16 O76 84.1(11) . .
O45 W16 Na3 114.4(6) . .
O51 W16 O76 83.9(12) . .
O51 W16 Na3 113.6(6) . .
O74 W16 W14 117.6(13) . 7_645
O74 W16 O45 165.2(13) . .
O74 W16 O51 85.9(14) . .
O74 W16 O76 81.1(15) . .
O74 W16 Na3 53.8(13) . .
O76 W16 Na3 44.6(10) . .
O22 Ni1 O36 99.2(10) . .
O22 Ni1 O37 93.5(15) . .
O22 Ni1 Ni5 90.3(15) . .
O22 Ni1 O7AA 84.9(13) . .
O22 Ni1 O0BA 86.3(14) . .
O36 Ni1 O37 76.4(16) . .
O36 Ni1 Ni5 157(2) . .
O36 Ni1 O7AA 123.9(15) . .
O36 Ni1 O0BA 100.3(17) . .
O38 Ni1 O22 176.8(10) . .
O38 Ni1 O36 84.0(10) . .
O38 Ni1 O37 86.8(15) . .
O38 Ni1 Ni5 86.6(15) . .
O38 Ni1 O7AA 92.9(13) . .
O38 Ni1 O0BA 93.7(14) . .
Ni5 Ni1 O37 82(2) . .
Ni5 Ni1 O0BA 101(2) . .
O7AA Ni1 O37 47.5(17) . .
O7AA Ni1 Ni5 35.6(18) . .
O7AA Ni1 O0BA 135.8(18) . .
O0BA Ni1 O37 177(2) . .
O7 P1 O10 103.0(14) . .
O8 P1 O7 110.0(8) 11_565 .
O8 P1 O7 110.0(8) . .
O8 P1 O8 115.1(14) 11_565 .
O8 P1 O10 109.0(9) . .
O8 P1 O10 109.0(9) 11_565 .
O18 P2 O27 104.1(14) . .
O28 P2 O18 110.1(8) 11_565 .
O28 P2 O18 110.1(8) . .
O28 P2 O27 108.6(9) 11_565 .
O28 P2 O27 108.6(9) . .
O28 P2 O28 114.7(14) . 11_565
O1BA P3 O1BA 101.9(19) . 2_655
O35 P3 O1BA 109.9(7) . 2_655
O35 P3 O1BA 109.9(7) 2_655 .
O35 P3 O1BA 109.9(7) 2_655 2_655
O35 P3 O1BA 109.9(7) . .
O35 P3 O35 115(2) 2_655 .
O49 P4 P6 52.5(13) . 13_665
O49 P4 O50 114.3(17) . .
O50 P4 P6 166.8(15) . 13_665
O76 P4 P6 81.4(17) 11_575 13_665
O76 P4 P6 81.4(17) . 13_665
O76 P4 O49 107.6(17) 11_575 .
O76 P4 O49 107.6(17) . .
O76 P4 O50 105.0(17) . .
O76 P4 O50 105.0(17) 11_575 .
O76 P4 O76 118(3) . 11_575
O56 P4B O50 119.1(18) . .
O82 P4B O50 106.0(17) . .
O82 P4B O50 106.0(17) 11_575 .
O82 P4B O56 105.8(17) 11_575 .
O82 P4B O56 105.8(17) . .
O56 P5 O62 113.4(18) . .
O73 P5 O56 106.6(17) 11_575 .
O73 P5 O56 106.6(17) . .
O73 P5 O62 107.8(17) 11_575 .
O73 P5 O62 107.8(17) . .
O73 P5 O73 115(3) . 11_575
O62 P5B O67 116.5(18) . .
O83 P5B O62 105.6(17) 11_575 .
O83 P5B O62 105.6(17) . .
O83 P5B O67 104.9(16) 11_575 .
O83 P5B O67 104.9(16) . .
O49 P6 P4 51.3(12) 13_665 13_665
O49 P6 O67 113.7(17) 13_665 .
O67 P6 P4 165.0(16) . 13_665
O69 P6 P4 78.6(17) 11_575 13_665
O69 P6 P4 78.6(17) . 13_665
O69 P6 O49 105.5(17) . 13_665
O69 P6 O49 105.5(17) 11_575 13_665
O69 P6 O67 108.7(17) 11_575 .
O69 P6 O67 108.7(17) . .
O69 P6 O69 115(3) 11_575 .
W1 O0AA W1 119.9(14) . 11_565
P3 O1BA W7 128.7(7) . 2_655
P3 O1BA W7 128.7(7) . 12_655
W1 O3BA W1 163.3(16) 12_655 .
W3 O5 W1 145.6(9) . .
W1 O6 W2 149.5(11) . .
W1 O7 W1 94.2(9) . 11_565
P1 O7 W1 127.8(7) . .
P1 O7 W1 127.8(7) . 11_565
W2 O8 Na15 99.1(8) . .
P1 O8 W2 134.1(11) . .
P1 O8 Na15 126.8(11) . .
W2 O9 W2 163.2(16) . 12_655
W3 O10 W3 93.5(9) . 11_565
P1 O10 W3 128.1(7) . .
P1 O10 W3 128.1(7) . 11_565
W3 O11 W2 151.2(11) . .
W2 O12 K12 109.2(10) . .
W2 O13 W4 161.2(10) . .
W2 O13 Na15 95.6(8) . .
W4 O13 Na15 95.3(8) . .
W3 O14 W3 119.6(14) 11_565 .
W5 O16 W3 161.3(9) . .
W5 O17 W5 119.2(13) 11_565 .
W5 O18 W5 93.8(9) . 11_565
P2 O18 W5 127.2(8) . 11_565
P2 O18 W5 127.2(8) . .
W5 O19 Ni4B 151.9(18) . .
W5 O19 Ni4A 168.8(17) . .
W5 O20 W6 149.2(11) . .
W5 O1AA W4 148.2(11) . .
W4 O22 Ni1 145.6(13) . .
W4 O23 W8 158.6(11) . .
O9AA O6AA W6 25(4) . .
W6 O26 W6 118.8(13) 11_565 .
W6 O27 W6 93.6(9) 11_565 .
P2 O27 W6 128.3(7) . 11_565
P2 O27 W6 128.3(7) . .
W4 O28 Na15 100.1(8) . .
P2 O28 W4 133.6(10) . .
P2 O28 Na15 126.3(11) . .
W7 O29 W8 151.2(12) . .
W6 O30 W7 160.9(12) . .
O9AA O30 W6 20(4) . .
O9AA O30 W7 173(4) . .
W8 O35 Na15 100.6(11) . .
P3 O35 W8 132.3(15) . .
P3 O35 Na15 127.1(15) . .
W9 O38 Ni1 147.2(16) . .
Ni1 Ni5 Ni4B 142(3) . .
O39 Ni5 Ni1 129(5) . .
O39 Ni5 Ni4B 80(4) . .
O39 Ni5 O7AA 125(6) . .
O39 Ni5 O7BA 136(6) . .
O7AA Ni5 Ni1 71(3) . .
O7AA Ni5 Ni4B 73(3) . .
O7AA Ni5 O7BA 50(3) . .
O7BA Ni5 Ni1 93(3) . .
O7BA Ni5 Ni4B 55(3) . .
W16 O44 Ni4B 152(3) . .
W9 O45 W14 146.2(13) . 7_645
W9 O45 W16 144.2(13) . .
W14 O45 W16 56.8(5) 7_645 .
W13 O46 W9 152.1(11) 7_645 .
W9 O47 W9 118.8(14) 11_575 .
W9 O48 W10 155.8(12) . .
W9 O49 W9 95.2(10) 11_575 .
P4 O49 W9 122.0(11) . 11_575
P4 O49 W9 122.0(11) . .
P4 O49 P6 76.2(14) . 13_665
P6 O49 W9 122.1(11) 13_665 11_575
P6 O49 W9 122.1(11) 13_665 .
W10 O50 W10 93.6(10) . 11_575
P4 O50 W10 121.8(11) . .
P4 O50 W10 121.8(11) . 11_575
P4B O50 W10 120.2(11) . .
W10 O51 W15B 142.6(12) . .
W10 O51 W16 144.8(13) . .
W10 O53 W10 118.0(15) 11_575 .
W10 O54 W11 152.7(13) . .
W11 O55 W15 144.6(12) . .
W11 O55 W15B 142.5(12) . .
W11 O56 W11 94.3(10) 11_575 .
P4B O56 W11 120.6(10) . .
P5 O56 W11 122.9(10) . 11_575
P5 O56 W11 122.9(10) . .
W11 O57 W11 117.0(15) 11_575 .
W11 O59 W12 154.8(12) . .
W12 O60 Ni2B 170.4(17) . 4_565
W12 O60 Ni2A 148(2) . 4_565
Ni2B O60 Ni2A 30.9(13) 4_565 4_565
W12 O61 W12 118.6(15) 11_575 .
W12 O62 W12 94.4(10) 11_575 .
P5 O62 W12 121.1(10) . 11_575
P5 O62 W12 121.1(10) . .
P5B O62 W12 121.9(10) . .
W12 O63 W14B 144.3(13) . .
W12 O63 W15 144.3(12) . .
W13 O64 W12 151.4(13) . .
W13 O66 W13 118.8(14) . 11_575
W13 O67 W13 94.4(10) 11_575 .
P5B O67 W13 120.8(11) . .
P6 O67 W13 121.6(10) . 11_575
P6 O67 W13 121.6(10) . .
W13 O68 W14 143.1(13) . .
W13 O68 W14B 143.0(12) . .
W14 O69 Na3 99.2(13) . .
P6 O69 W14 133(2) . .
P6 O69 Na3 127(2) . .
O76 O69 W14 93(2) 7_645 .
O76 O69 P6 104(3) 7_645 .
O76 O69 Na3 73.3(18) 7_645 .
W14 O70 Ni4A 147(3) . 7_645
W14 O71 W15 161(2) . .
W14 O71 Na3 97.6(15) . .
W15 O71 Na3 94.6(14) . .
W15 O73 Na3 98.5(14) . .
P5 O73 W15 134(2) . .
P5 O73 Na3 128(2) . .
W15 O74 Na3 94.4(14) . .
W16 O74 W15 164(3) . .
W16 O74 Na3 96.1(16) . .
W16 O76 Na3 101.5(14) . .
P4 O76 W16 134(2) . .
P4 O76 Na3 124.3(19) . .
O69 O76 W16 97(2) 7_645 .
O69 O76 P4 96(3) 7_645 .
O69 O76 Na3 73.1(18) 7_645 .
W15B O82 Na3 100.0(13) . .
P4B O82 W15B 133(2) . .
P4B O82 Na3 127(2) . .
W14B O83 Na3 100.0(14) . .
P5B O83 W14B 137(2) . .
P5B O83 Na3 123.5(19) . .
W15B O85 Na3 98.2(15) . .
O86 O85 W15B 174(3) 7_645 .
O86 O85 Na3 77(2) 7_645 .
O85 O86 W14B 167(3) 7_645 .
W14B O87 W15B 164(3) . .
O69 Na3 O69 170.6(18) . 7_645
O69 Na3 O71 56.0(11) 7_645 7_645
O69 Na3 O71 131.8(12) . 7_645
O69 Na3 O71 56.0(11) . .
O69 Na3 O71 131.8(12) 7_645 .
O69 Na3 O73 104.0(12) . 7_645
O69 Na3 O73 75.1(12) 7_645 7_645
O69 Na3 O73 104.0(12) 7_645 .
O69 Na3 O73 75.1(12) . .
O69 Na3 O76 145.5(12) . .
O69 Na3 O76 145.5(12) 7_645 7_645
O69 Na3 O76 33.6(12) . 7_645
O69 Na3 O76 33.6(12) 7_645 .
O69 Na3 O82 70.5(12) . 7_645
O69 Na3 O82 108.7(12) 7_645 7_645
O69 Na3 O83 140.8(12) . 7_645
O69 Na3 O83 38.3(11) 7_645 7_645
O71 Na3 O71 98.4(16) 7_645 .
O73 Na3 O71 129.7(13) 7_645 .
O73 Na3 O71 58.6(11) 7_645 7_645
O73 Na3 O71 129.7(13) . 7_645
O73 Na3 O71 58.6(11) . .
O73 Na3 O73 169.7(19) 7_645 .
O73 Na3 O82 144.9(11) . 7_645
O73 Na3 O82 33.7(11) 7_645 7_645
O73 Na3 O83 36.9(11) 7_645 7_645
O73 Na3 O83 142.0(11) . 7_645
O76 Na3 O71 107.6(12) . .
O76 Na3 O71 76.6(11) 7_645 .
O76 Na3 O71 76.6(11) . 7_645
O76 Na3 O71 107.6(12) 7_645 7_645
O76 Na3 O73 70.7(12) 7_645 7_645
O76 Na3 O73 108.7(12) 7_645 .
O76 Na3 O73 108.7(12) . 7_645
O76 Na3 O73 70.7(12) . .
O76 Na3 O76 173.8(18) 7_645 .
O76 Na3 O82 37.1(12) 7_645 7_645
O76 Na3 O82 142.1(12) . 7_645
O76 Na3 O83 72.0(12) . 7_645
O76 Na3 O83 107.6(12) 7_645 7_645
O82 Na3 O82 171.0(17) 7_645 .
O82 Na3 O83 70.6(11) . .
O82 Na3 O83 108.8(11) 7_645 .
O83 Na3 O83 173.1(18) 7_645 .
O19 Ni4B Ni5 94.2(16) . .
O19 Ni4B O44 175(2) . .
O19 Ni4B O43 90(3) . .
O19 Ni4B O7BA 91.3(19) . .
O44 Ni4B Ni5 82(2) . .
O44 Ni4B O43 92(3) . .
O44 Ni4B O7BA 84(2) . .
O43 Ni4B Ni5 149(3) . .
O43 Ni4B O7BA 113(3) . .
O7BA Ni4B Ni5 36.5(19) . .
O8CA Ni4B O19 118(2) . .
O8CA Ni4B Ni5 137(3) . .
O8CA Ni4B O44 67(2) . .
O8CA Ni4B O43 64(3) . .
O8CA Ni4B O7BA 150(3) . .
O19 Ni4A O8AA 101(4) . .
O19 Ni4A O7BA 89.0(19) . .
O19 Ni4A O8CA 91(2) . .
O70 Ni4A O19 177(3) 7_645 .
O70 Ni4A O8AA 78(4) 7_645 .
O70 Ni4A O7BA 88(2) 7_645 .
O70 Ni4A O8CA 90(2) 7_645 .
O43 Ni4A O19 108(4) . .
O43 Ni4A O70 76(4) . 7_645
O43 Ni4A O8AA 122(5) . .
O43 Ni4A O7BA 163(4) . .
O43 Ni4A O8CA 64(4) . .
O8AA Ni4A O7BA 53(4) . .
O8AA Ni4A O8CA 164(4) . .
O8CA Ni4A O7BA 116(3) . .
O12 K12 O12 110(4) 4_566 .
O3AA K12 O12 120.6(18) 4_566 4_566
O3AA K12 O12 120.6(18) . .
O3AA K12 O12 121.7(18) 4_566 .
O3AA K12 O12 121.7(18) . 4_566
O3AA K12 O3AA 50(3) 4_566 .
O4BA K12 O12 149(7) 4_566 .
O4BA K12 O12 149(7) . 4_566
O4BA K12 O12 101(5) 4_566 4_566
O4BA K12 O12 101(5) . .
O4BA K12 O3AA 36(7) 4_566 4_566
O4BA K12 O3AA 33(7) 4_566 .
O4BA K12 O3AA 33(7) . 4_566
O4BA K12 O3AA 36(7) . .
O4BA K12 O4BA 48(10) 4_566 .
W2 Na15 W2 60.7(4) . 12_655
W2 Na15 W4 60.4(3) 12_655 12_655
W2 Na15 W4 60.4(3) . .
W2 Na15 W4 109.0(6) . 12_655
W2 Na15 W4 109.0(6) 12_655 .
W4 Na15 W4 108.4(7) . 12_655
O8 Na15 W2 35.7(4) 12_655 12_655
O8 Na15 W2 77.4(7) 12_655 .
O8 Na15 W2 35.7(4) . .
O8 Na15 W2 77.4(7) . 12_655
O8 Na15 W4 137.2(9) . 12_655
O8 Na15 W4 77.4(4) . .
O8 Na15 W4 77.3(4) 12_655 12_655
O8 Na15 W4 137.2(9) 12_655 .
O8 Na15 O8 71.9(10) . 12_655
O8 Na15 O13 56.4(6) 12_655 12_655
O8 Na15 O13 56.4(6) . .
O8 Na15 O13 106.5(9) 12_655 .
O8 Na15 O13 106.5(9) . 12_655
O8 Na15 Na15 85.6(7) 12_655 2_655
O8 Na15 Na15 85.6(7) . 2_655
O13 Na15 W2 81.9(7) . 12_655
O13 Na15 W2 30.4(4) . .
O13 Na15 W2 30.4(4) 12_655 12_655
O13 Na15 W2 81.9(7) 12_655 .
O13 Na15 W4 107.3(8) . 12_655
O13 Na15 W4 107.3(8) 12_655 .
O13 Na15 W4 30.7(4) 12_655 12_655
O13 Na15 W4 30.7(4) . .
O13 Na15 O13 91.1(10) . 12_655
O28 Na15 W2 76.9(5) 12_655 12_655
O28 Na15 W2 136.9(8) . 12_655
O28 Na15 W2 76.9(5) . .
O28 Na15 W2 136.9(8) 12_655 .
O28 Na15 W4 135.7(9) 12_655 .
O28 Na15 W4 35.0(4) 12_655 12_655
O28 Na15 W4 135.7(9) . 12_655
O28 Na15 W4 35.0(4) . .
O28 Na15 O8 72.2(6) . .
O28 Na15 O8 143.6(10) . 12_655
O28 Na15 O8 72.2(6) 12_655 12_655
O28 Na15 O8 143.6(10) 12_655 .
O28 Na15 O13 56.0(5) 12_655 12_655
O28 Na15 O13 142.3(11) 12_655 .
O28 Na15 O13 142.3(11) . 12_655
O28 Na15 O13 56.0(5) . .
O28 Na15 O28 142.4(12) 12_655 .
O28 Na15 Na15 86.3(7) 12_655 2_655
O28 Na15 Na15 86.3(7) . 2_655
O35 Na15 W2 136.5(7) . 12_655
O35 Na15 W2 136.5(7) . .
O35 Na15 W4 76.7(5) . 12_655
O35 Na15 W4 76.7(5) . .
O35 Na15 O8 142.9(5) . .
O35 Na15 O8 142.9(6) . 12_655
O35 Na15 O13 106.2(8) . 12_655
O35 Na15 O13 106.2(8) . .
O35 Na15 O28 71.3(6) . 12_655
O35 Na15 O28 71.3(6) . .
O35 Na15 Na15 85.7(8) . 2_655
Na15 Na15 W2 121.3(4) 2_655 .
Na15 Na15 W2 121.3(4) 2_655 12_655
Na15 Na15 W4 121.3(4) 2_655 12_655
Na15 Na15 W4 121.3(4) 2_655 .
Na15 Na15 O13 131.4(5) 2_655 12_655
Na15 Na15 O13 131.4(5) 2_655 .
O60 Ni2B O72 175(2) 4_565 .
O60 Ni2B O4 90(2) 4_565 .
O72 Ni2B O4 89(2) . .
O60 Ni2A O4 89(3) 4_565 .
O75 Ni2A O60 173(3) . 4_565
O75 Ni2A O4 85(3) . .
O4 O4 Ni2B 104(10) 4_565 .
O4 O4 Ni2A 103(10) 4_565 .
Ni5 O7AA Ni1 74(3) . .
O7BA O7AA Ni1 107(3) . .
O7BA O7AA Ni5 78(4) . .
O4BA O4BA K12 66(6) 4_566 .
Ni5 O7BA Ni4B 88(3) . .
Ni5 O7BA Ni4A 117(4) . .
O7AA O7BA Ni5 53(3) . .
O7AA O7BA Ni4B 94(4) . .
O7AA O7BA Ni4A 109(4) . .
W6 O9AA O6AA 96(9) . .
W6 O9AA O30 116(9) . .
O30 O9AA O6AA 132(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O0AA 1.913(14) .
W1 O3BA 1.923(4) .
W1 O3 1.710(19) .
W1 O5 1.986(19) .
W1 O6 1.893(19) .
W1 O7 2.260(17) .
W2 O6 1.925(19) .
W2 O8 2.191(16) .
W2 O9 1.896(4) .
W2 O11 1.919(18) .
W2 O12 1.721(18) .
W2 O13 1.884(18) .
W2 Na15 3.71(2) .
W3 O5 1.96(2) .
W3 O10 2.272(17) .
W3 O11 1.884(18) .
W3 O14 1.914(14) .
W3 O15 1.715(19) .
W3 O16 1.92(2) .
W4 O13 1.901(18) .
W4 O1AA 1.986(18) .
W4 O22 1.724(19) .
W4 O23 1.871(18) .
W4 O24 1.91(2) .
W4 O28 2.163(16) .
W4 Na15 3.711(15) .
W5 O16 1.92(2) .
W5 O17 1.919(13) .
W5 O18 2.268(16) .
W5 O19 1.72(2) .
W5 O20 1.94(2) .
W5 O1AA 1.849(18) .
W6 O20 1.97(2) .
W6 O6AA 1.735(19) .
W6 O26 1.923(13) .
W6 O27 2.271(17) .
W6 O30 1.92(2) .
W6 O1CA 2.08(6) .
W6 O9AA 0.73(10) .
W7 O1BA 2.283(17) 2_655
W7 O29 1.88(2) .
W7 O30 1.93(2) .
W7 O3CA 0.87(10) .
W8 O23 1.930(18) 12_655
W8 O23 1.930(18) .
W8 O29 1.908(19) .
W8 O29 1.907(19) 12_655
W8 O34 1.72(3) .
W8 O35 2.23(2) .
W9 O38 1.71(2) .
W9 O45 1.89(2) .
W9 O46 2.00(3) .
W9 O47 1.918(14) .
W9 O48 1.88(3) .
W9 O49 2.235(17) .
W10 O48 1.98(3) .
W10 O50 2.265(18) .
W10 O51 1.88(2) .
W10 O52 1.73(2) .
W10 O53 1.928(15) .
W10 O54 1.89(3) .
W11 O54 2.00(3) .
W11 O55 1.89(2) .
W11 O56 2.258(19) .
W11 O57 1.941(15) .
W11 O58 1.71(2) .
W11 O59 1.91(2) .
W12 O59 1.96(2) .
W12 O60 1.69(2) .
W12 O61 1.924(15) .
W12 O62 2.255(18) .
W12 O63 1.87(2) .
W12 O64 1.97(3) .
W13 O46 1.89(2) 7_645
W13 O64 1.93(3) .
W13 O65 1.73(2) .
W13 O66 1.927(14) .
W13 O67 2.260(18) .
W13 O68 1.86(2) .
W14 W16 1.868(4) 7_645
W14 O45 1.96(2) 7_645
W14 O68 2.06(2) .
W14 O69 2.16(3) .
W14 O70 1.72(4) .
W14 O71 1.83(4) .
W14 Na3 3.659(13) .
W14B O63 1.96(2) .
W14B O68 2.01(2) .
W14B O72 1.74(4) .
W14B O83 2.11(3) .
W14B O86 1.92(4) .
W14B O87 1.76(4) .
W14B Na3 3.722(13) .
W15 O55 2.01(2) .
W15 O63 2.02(2) .
W15 O71 1.96(4) .
W15 O73 2.18(4) .
W15 O74 1.91(4) .
W15 O75 1.70(4) .
W15 Na3 3.661(13) .
W15B O51 1.99(2) .
W15B O55 1.96(2) .
W15B O82 2.17(3) .
W15B O84 1.70(4) .
W15B O85 1.85(4) .
W15B O87 2.01(4) .
W16 O44 1.71(4) .
W16 O45 1.97(2) .
W16 O51 2.02(2) .
W16 O74 1.85(4) .
W16 O76 2.09(3) .
W16 Na3 3.676(13) .
Ni1 O22 2.06(2) .
Ni1 O36 2.12(3) .
Ni1 O37 2.38(6) .
Ni1 O38 2.04(2) .
Ni1 Ni5 2.18(6) .
Ni1 O7AA 2.15(4) .
Ni1 O0BA 2.27(6) .
P1 O7 1.55(3) .
P1 O8 1.483(17) 11_565
P1 O8 1.483(17) .
P1 O10 1.56(3) .
P2 O18 1.54(2) .
P2 O27 1.54(3) .
P2 O28 1.520(16) .
P2 O28 1.520(16) 11_565
P3 O1BA 1.54(3) 2_655
P3 O1BA 1.54(3) .
P3 O35 1.49(2) 2_655
P3 O35 1.49(2) .
P4 P6 2.06(3) 13_665
P4 O49 1.66(3) .
P4 O50 1.70(4) .
P4 O76 1.59(3) 11_575
P4 O76 1.59(3) .
P4B O50 1.67(3) .
P4B O56 1.65(4) .
P4B O82 1.53(3) 11_575
P4B O82 1.53(3) .
P5 O56 1.66(3) .
P5 O62 1.74(3) .
P5 O73 1.50(4) 11_575
P5 O73 1.50(4) .
P5B O62 1.63(3) .
P5B O67 1.68(3) .
P5B O83 1.55(3) 11_575
P5B O83 1.55(3) .
P6 O49 1.69(3) 13_665
P6 O67 1.70(3) .
P6 O69 1.53(3) 11_575
P6 O69 1.53(3) .
O8 Na15 2.67(3) .
O12 K12 3.34(8) .
O13 Na15 3.02(3) .
O19 Ni4B 1.88(3) .
O19 Ni4A 2.01(4) .
O6AA O9AA 1.50(9) .
O28 Na15 2.661(18) .
O30 O9AA 1.48(11) .
O35 Na15 2.65(3) .
O39 Ni5 1.16(7) .
Ni5 Ni4B 2.73(6) .
Ni5 O7AA 1.33(7) .
Ni5 O7BA 1.62(8) .
O44 Ni4B 1.99(5) .
O60 Ni2B 1.92(4) 4_565
O60 Ni2A 2.02(5) 4_565
O69 O76 1.52(5) 7_645
O69 Na3 2.63(3) .
O70 Ni4A 1.94(5) 7_645
O71 Na3 2.94(4) .
O72 Ni2B 1.98(5) .
O73 Na3 2.64(4) .
O74 Na3 2.98(4) .
O75 Ni2A 2.02(6) .
O76 Na3 2.63(3) .
O82 Na3 2.69(3) .
O83 Na3 2.72(3) .
O85 O86 1.51(6) 7_645
O85 Na3 2.99(4) .
Na2 O2BA 1.3(4) .
Ni4B O43 2.07(9) .
Ni4B O7BA 2.24(6) .
Ni4B O8CA 1.57(6) .
Ni4A O43 1.43(9) .
Ni4A O8AA 2.11(12) .
Ni4A O7BA 2.20(6) .
Ni4A O8CA 2.14(6) .
K12 O3AA 2.96(14) .
K12 O3AA 2.96(14) 4_566
K12 O4BA 1.36(16) .
K12 O4BA 1.36(16) 4_566
Na15 Na15 2.91(5) 2_655
Ni2B O4 2.27(10) .
Ni2A O4 2.25(10) .
O4 O4 1.08(15) 4_565
O7AA O7BA 1.26(6) .
O4BA O4BA 1.1(2) 4_566
O0CA O0CA 1.33(16) 2_665
O4CA O4CA 1.30(8) 11_575
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 0.294 0.000 0.000 19 6 ' '
2 0.294 0.500 0.000 19 6 ' '
3 0.418 0.250 0.250 2472 902 ' '
4 0.417 0.750 -0.250 2472 902 ' '
5 0.706 0.000 0.000 20 6 ' '
6 0.706 0.500 0.000 20 6 ' '
7 0.000 0.750 0.162 96 30 ' '
8 0.500 0.750 0.337 96 30 ' '
9 0.206 0.000 0.500 20 6 ' '
10 0.206 0.500 0.500 20 6 ' '
11 0.794 0.000 0.500 19 6 ' '
12 0.794 0.500 0.500 19 6 ' '
13 0.500 0.250 0.662 96 30 ' '
14 0.000 0.250 0.837 96 30 ' '
