#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:46:18 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128718.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_7128718
loop_
_publ_author_name
'Lin, Yu-Diao'
'Ge, Rui'
'Tian, Chong-Bin'
'Sun, Cai'
'Sun, Yan-Qiong'
'Zeng, Qing-Xin'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 3d-4f Heterometallic cluster incorporated polyoxoniobates with magnetic
 properties.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8624
_journal_page_last               8627
_journal_paper_doi               10.1039/d1cc03262c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Cr2 Dy6 Na6 Nb30 O148'
_chemical_formula_weight         6372.24
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.9817(6)
_cell_length_b                   18.9817(6)
_cell_length_c                   28.8986(15)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.26
_cell_volume                     9017.3(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            102440
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1848
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             5848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.972
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0814P)²+56.1758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4690
_reflns_number_total             5334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03262c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7128718--7128721.cif.'
_cod_original_cell_volume        9017.3(7)
_cod_database_code               7128718
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Nb1 Nb 0.88880(3) 0.65763(3) 0.67811(2) 0.02868(16) Uani 1 1 d . . . . .
Nb2 Nb 0.69850(3) 0.55585(3) 0.72128(2) 0.02278(14) Uani 1 1 d . . . . .
Nb3 Nb 0.80100(4) 0.75680(3) 0.72197(2) 0.03426(17) Uani 1 1 d . . . . .
Nb4 Nb 0.67572(4) 0.44337(4) 0.50564(2) 0.03299(17) Uani 1 1 d . . . . .
Nb5 Nb 0.56880(4) 0.34117(4) 0.41337(2) 0.03500(17) Uani 1 1 d . . . . .
Dy1 Dy 0.78042(2) 0.44380(2) 0.67888(2) 0.02249(11) Uani 1 1 d . . . . .
Cr1 Cr 0.6667 0.3333 0.58516(6) 0.0264(4) Uani 1 3 d S T P . .
Na1 Na 0.5505(3) 0.77523(13) 0.7500 0.0493(10) Uani 1 2 d S T P . .
Na2 Na 0.44121(16) 0.55879(16) 0.7500 0.0615(13) Uani 1 2 d S T P . .
O1 O 0.74312(16) 0.4862(3) 0.7500 0.0237(12) Uani 1 2 d S T P . .
O2 O 0.6723(2) 0.5643(2) 0.78723(15) 0.0253(9) Uani 1 1 d . . . . .
O3 O 0.6052(2) 0.4718(2) 0.70029(14) 0.0266(9) Uani 1 1 d . . . . .
O4 O 0.6667 0.3333 0.7053(2) 0.0241(15) Uani 1 3 d S T P . .
O5 O 0.6721(2) 0.4176(3) 0.62788(14) 0.0276(9) Uani 1 1 d . . . . .
O6 O 0.7493(3) 0.4094(3) 0.54134(14) 0.0312(10) Uani 1 1 d . . . . .
O7 O 0.8607(3) 0.4935(3) 0.60865(14) 0.0321(10) Uani 1 1 d . . . . .
O8 O 0.82621(17) 0.6524(3) 0.7500 0.0280(13) Uani 1 2 d S T P . .
O9 O 0.7719(2) 0.5657(2) 0.66973(14) 0.0276(9) Uani 1 1 d . . . . .
O10 O 0.6980(3) 0.6525(3) 0.70369(17) 0.0334(10) Uani 1 1 d . . . . .
O11 O 0.9322(3) 0.6559(3) 0.62389(16) 0.0370(11) Uani 1 1 d . . . . .
O12 O 0.90955(18) 0.8191(4) 0.7500 0.0376(16) Uani 1 2 d S T P . .
O13 O 0.8527(3) 0.7360(3) 0.66766(17) 0.0373(11) Uani 1 1 d . . . . .
O14 O 0.6667 0.3333 0.4615(2) 0.0298(17) Uani 1 3 d S T P . .
O15 O 0.7539(3) 0.7347(3) 0.78560(17) 0.0353(10) Uani 1 1 d . . . . .
O16 O 0.7786(3) 0.8307(3) 0.6991(2) 0.0529(14) Uani 1 1 d . . . . .
O17 O 0.7619(3) 0.5012(3) 0.46218(14) 0.0387(11) Uani 1 1 d . . . . .
O18 O 0.5916(3) 0.4261(3) 0.46201(15) 0.0413(12) Uani 1 1 d . . . . .
O19 O 0.6823(4) 0.5196(3) 0.54400(17) 0.0490(13) Uani 1 1 d . . . . .
O20 O 0.6733(3) 0.4215(3) 0.38424(16) 0.0402(12) Uani 1 1 d . . . . .
O21 O 0.4949(3) 0.3465(3) 0.37945(17) 0.0508(14) Uani 1 1 d . . . . .
O3W O 0.5552(3) 0.6652(3) 0.71100(16) 0.0325(10) Uani 1 1 d . . . . .
O4W O 1.0000 1.0000 0.6188(4) 0.049(3) Uani 1 3 d S T P . .
O5W O 0.6524(3) 0.8611(3) 0.6989(3) 0.0670(19) Uani 1 1 d . . . . .
O6W O 0.4362(4) 0.4686(4) 0.6895(3) 0.0777(19) Uani 1 1 d . U . . .
O7W O 0.3322(3) 0.5662(4) 0.7089(2) 0.0665(19) Uani 1 1 d . . . . .
O8W O 1.0931(4) 1.1132(4) 0.6692(3) 0.0783(19) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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
O11 Nb1 O15 103.9(2) . 5_656 ?
O11 Nb1 O13 102.7(2) . . ?
O15 Nb1 O13 92.0(2) 5_656 . ?
O11 Nb1 O9 101.3(2) . . ?
O15 Nb1 O9 153.83(18) 5_656 . ?
O13 Nb1 O9 89.32(18) . . ?
O11 Nb1 O2 101.50(19) . 5_656 ?
O15 Nb1 O2 89.03(18) 5_656 5_656 ?
O13 Nb1 O2 154.72(18) . 5_656 ?
O9 Nb1 O2 78.98(16) . 5_656 ?
O11 Nb1 O8 177.0(2) . . ?
O15 Nb1 O8 78.51(16) 5_656 . ?
O13 Nb1 O8 78.90(16) . . ?
O9 Nb1 O8 76.13(16) . . ?
O2 Nb1 O8 76.58(15) 5_656 . ?
O11 Nb1 Nb3 135.56(15) . . ?
O15 Nb1 Nb3 83.34(13) 5_656 . ?
O13 Nb1 Nb3 32.83(14) . . ?
O9 Nb1 Nb3 83.76(12) . . ?
O2 Nb1 Nb3 122.64(12) 5_656 . ?
O8 Nb1 Nb3 46.15(9) . . ?
O11 Nb1 Nb3 136.44(16) . 5_656 ?
O15 Nb1 Nb3 32.57(13) 5_656 5_656 ?
O13 Nb1 Nb3 83.31(15) . 5_656 ?
O9 Nb1 Nb3 122.09(12) . 5_656 ?
O2 Nb1 Nb3 84.11(12) 5_656 5_656 ?
O8 Nb1 Nb3 46.05(10) . 5_656 ?
Nb3 Nb1 Nb3 60.52(2) . 5_656 ?
O11 Nb1 Dy1 89.62(15) . . ?
O15 Nb1 Dy1 131.02(14) 5_656 . ?
O13 Nb1 Dy1 131.06(14) . . ?
O9 Nb1 Dy1 41.74(12) . . ?
O2 Nb1 Dy1 41.99(11) 5_656 . ?
O8 Nb1 Dy1 87.39(13) . . ?
Nb3 Nb1 Dy1 118.778(19) . . ?
Nb3 Nb1 Dy1 118.98(2) 5_656 . ?
O3 Nb2 O10 106.7(2) . . ?
O3 Nb2 O9 99.46(18) . . ?
O10 Nb2 O9 92.92(18) . . ?
O3 Nb2 O2 102.68(18) . . ?
O10 Nb2 O2 93.19(19) . . ?
O9 Nb2 O2 154.24(17) . . ?
O3 Nb2 O1 96.04(18) . . ?
O10 Nb2 O1 157.27(19) . . ?
O9 Nb2 O1 82.43(12) . . ?
O2 Nb2 O1 82.31(12) . . ?
O3 Nb2 O8 172.11(16) . . ?
O10 Nb2 O8 80.96(17) . . ?
O9 Nb2 O8 77.81(12) . . ?
O2 Nb2 O8 78.49(12) . . ?
O1 Nb2 O8 76.31(16) . . ?
O3 Nb2 Nb3 141.04(13) . . ?
O10 Nb2 Nb3 34.40(14) . . ?
O9 Nb2 Nb3 85.16(12) . . ?
O2 Nb2 Nb3 85.86(12) . . ?
O1 Nb2 Nb3 122.87(13) . . ?
O8 Nb2 Nb3 46.56(10) . . ?
O3 Nb2 Dy1 83.11(13) . . ?
O10 Nb2 Dy1 136.32(14) . . ?
O9 Nb2 Dy1 43.49(12) . . ?
O2 Nb2 Dy1 126.85(11) . . ?
O1 Nb2 Dy1 44.67(3) . . ?
O8 Nb2 Dy1 89.95(7) . . ?
Nb3 Nb2 Dy1 122.042(18) . . ?
O3 Nb2 Dy1 86.22(13) . 5_656 ?
O10 Nb2 Dy1 136.38(15) . 5_656 ?
O9 Nb2 Dy1 126.62(12) . 5_656 ?
O2 Nb2 Dy1 43.22(11) . 5_656 ?
O1 Nb2 Dy1 44.26(3) . 5_656 ?
O8 Nb2 Dy1 89.51(7) . 5_656 ?
Nb3 Nb2 Dy1 121.878(19) . 5_656 ?
Dy1 Nb2 Dy1 85.649(14) . 5_656 ?
O16 Nb3 O12 105.6(2) . . ?
O16 Nb3 O13 101.5(2) . . ?
O12 Nb3 O13 88.37(15) . . ?
O16 Nb3 O15 104.4(2) . . ?
O12 Nb3 O15 88.37(14) . . ?
O13 Nb3 O15 153.86(18) . . ?
O16 Nb3 O10 100.2(2) . . ?
O12 Nb3 O10 154.11(19) . . ?
O13 Nb3 O10 86.10(19) . . ?
O15 Nb3 O10 85.60(19) . . ?
O16 Nb3 O8 177.1(2) . . ?
O12 Nb3 O8 77.05(18) . . ?
O13 Nb3 O8 77.33(13) . . ?
O15 Nb3 O8 76.66(12) . . ?
O10 Nb3 O8 77.06(15) . . ?
O16 Nb3 Nb2 132.19(19) . . ?
O12 Nb3 Nb2 122.15(15) . . ?
O13 Nb3 Nb2 80.24(13) . . ?
O15 Nb3 Nb2 79.62(13) . . ?
O10 Nb3 Nb2 31.95(12) . . ?
O8 Nb3 Nb2 45.11(9) . . ?
O16 Nb3 Nb1 133.47(18) . . ?
O12 Nb3 Nb1 80.00(10) . . ?
O13 Nb3 Nb1 31.98(13) . . ?
O15 Nb3 Nb1 122.10(12) . . ?
O10 Nb3 Nb1 81.98(12) . . ?
O8 Nb3 Nb1 45.431(14) . . ?
Nb2 Nb3 Nb1 61.105(16) . . ?
O16 Nb3 Nb1 135.78(18) . 5_656 ?
O12 Nb3 Nb1 79.84(11) . 5_656 ?
O13 Nb3 Nb1 122.66(13) . 5_656 ?
O15 Nb3 Nb1 31.43(12) . 5_656 ?
O10 Nb3 Nb1 81.95(13) . 5_656 ?
O8 Nb3 Nb1 45.331(14) . 5_656 ?
Nb2 Nb3 Nb1 61.131(16) . 5_656 ?
Nb1 Nb3 Nb1 90.73(2) . 5_656 ?
O16 Nb3 Nb3 137.05(19) . 5_656 ?
O12 Nb3 Nb3 31.41(15) . 5_656 ?
O13 Nb3 Nb3 82.06(14) . 5_656 ?
O15 Nb3 Nb3 81.71(13) . 5_656 ?
O10 Nb3 Nb3 122.70(12) . 5_656 ?
O8 Nb3 Nb3 45.64(9) . 5_656 ?
Nb2 Nb3 Nb3 90.748(13) . 5_656 ?
Nb1 Nb3 Nb3 59.830(19) . 5_656 ?
Nb1 Nb3 Nb3 59.65(2) 5_656 5_656 ?
O19 Nb4 O17 104.5(2) . . ?
O19 Nb4 O18 105.2(2) . . ?
O17 Nb4 O18 93.8(2) . . ?
O19 Nb4 O6 99.1(2) . . ?
O17 Nb4 O6 89.40(19) . . ?
O18 Nb4 O6 153.88(19) . . ?
O19 Nb4 O6 99.5(2) . 2_655 ?
O17 Nb4 O6 154.33(19) . 2_655 ?
O18 Nb4 O6 88.7(2) . 2_655 ?
O6 Nb4 O6 77.7(3) . 2_655 ?
O19 Nb4 O14 173.8(2) . . ?
O17 Nb4 O14 79.52(17) . . ?
O18 Nb4 O14 79.06(17) . . ?
O6 Nb4 O14 76.06(17) . . ?
O6 Nb4 O14 75.89(16) 2_655 . ?
O19 Nb4 Cr1 92.55(17) . . ?
O17 Nb4 Cr1 128.77(15) . . ?
O18 Nb4 Cr1 128.09(15) . . ?
O6 Nb4 Cr1 39.78(12) . . ?
O6 Nb4 Cr1 39.81(12) 2_655 . ?
O14 Nb4 Cr1 81.26(14) . . ?
O19 Nb4 Nb5 138.04(19) . 3_665 ?
O17 Nb4 Nb5 33.57(14) . 3_665 ?
O18 Nb4 Nb5 84.40(15) . 3_665 ?
O6 Nb4 Nb5 84.08(12) . 3_665 ?
O6 Nb4 Nb5 121.83(12) 2_655 3_665 ?
O14 Nb4 Nb5 46.06(10) . 3_665 ?
Cr1 Nb4 Nb5 113.73(3) . 3_665 ?
O19 Nb4 Nb5 138.54(18) . . ?
O17 Nb4 Nb5 84.61(14) . . ?
O18 Nb4 Nb5 33.38(14) . . ?
O6 Nb4 Nb5 121.70(12) . . ?
O6 Nb4 Nb5 83.55(11) 2_655 . ?
O14 Nb4 Nb5 45.80(10) . . ?
Cr1 Nb4 Nb5 113.30(3) . . ?
Nb5 Nb4 Nb5 60.74(2) 3_665 . ?
O21 Nb5 O20 103.3(2) . 2_655 ?
O21 Nb5 O20 103.8(2) . . ?
O20 Nb5 O20 89.6(3) 2_655 . ?
O21 Nb5 O18 101.6(2) . . ?
O20 Nb5 O18 154.89(19) 2_655 . ?
O20 Nb5 O18 87.1(2) . . ?
O21 Nb5 O17 101.0(2) . 2_655 ?
O20 Nb5 O17 87.5(2) 2_655 2_655 ?
O20 Nb5 O17 154.96(19) . 2_655 ?
O18 Nb5 O17 85.1(2) . 2_655 ?
O21 Nb5 O14 178.2(2) . . ?
O20 Nb5 O14 77.64(17) 2_655 . ?
O20 Nb5 O14 77.59(17) . . ?
O18 Nb5 O14 77.33(17) . . ?
O17 Nb5 O14 77.50(16) 2_655 . ?
O21 Nb5 Nb4 132.66(18) . 2_655 ?
O20 Nb5 Nb4 79.38(14) 2_655 2_655 ?
O20 Nb5 Nb4 123.50(14) . 2_655 ?
O18 Nb5 Nb4 81.80(13) . 2_655 ?
O17 Nb5 Nb4 31.69(13) 2_655 2_655 ?
O14 Nb5 Nb4 45.92(9) . 2_655 ?
O21 Nb5 Nb4 133.35(19) . . ?
O20 Nb5 Nb4 123.30(14) 2_655 . ?
O20 Nb5 Nb4 78.93(14) . . ?
O18 Nb5 Nb4 31.79(14) . . ?
O17 Nb5 Nb4 81.94(13) 2_655 . ?
O14 Nb5 Nb4 45.66(9) . . ?
Nb4 Nb5 Nb4 63.24(2) 2_655 . ?
O21 Nb5 Nb5 135.70(19) . 2_655 ?
O20 Nb5 Nb5 32.36(14) 2_655 2_655 ?
O20 Nb5 Nb5 81.90(15) . 2_655 ?
O18 Nb5 Nb5 122.64(14) . 2_655 ?
O17 Nb5 Nb5 82.41(14) 2_655 2_655 ?
O14 Nb5 Nb5 45.31(10) . 2_655 ?
Nb4 Nb5 Nb5 59.861(18) 2_655 2_655 ?
Nb4 Nb5 Nb5 90.942(15) . 2_655 ?
O21 Nb5 Nb5 136.13(18) . 3_665 ?
O20 Nb5 Nb5 81.94(14) 2_655 3_665 ?
O20 Nb5 Nb5 32.30(14) . 3_665 ?
O18 Nb5 Nb5 82.00(15) . 3_665 ?
O17 Nb5 Nb5 122.80(13) 2_655 3_665 ?
O14 Nb5 Nb5 45.31(10) . 3_665 ?
Nb4 Nb5 Nb5 91.210(15) 2_655 3_665 ?
Nb4 Nb5 Nb5 59.406(18) . 3_665 ?
Nb5 Nb5 Nb5 60.0 2_655 3_665 ?
O4 Dy1 O3 94.35(11) . 3_665 ?
O4 Dy1 O5 71.91(17) . . ?
O3 Dy1 O5 142.05(15) 3_665 . ?
O4 Dy1 O9 115.82(10) . . ?
O3 Dy1 O9 143.83(14) 3_665 . ?
O5 Dy1 O9 70.50(15) . . ?
O4 Dy1 O2 136.07(19) . 5_656 ?
O3 Dy1 O2 79.18(14) 3_665 5_656 ?
O5 Dy1 O2 135.08(14) . 5_656 ?
O9 Dy1 O2 65.39(14) . 5_656 ?
O4 Dy1 O7 139.92(19) . . ?
O3 Dy1 O7 86.97(14) 3_665 . ?
O5 Dy1 O7 82.66(14) . . ?
O9 Dy1 O7 82.29(14) . . ?
O2 Dy1 O7 83.57(14) 5_656 . ?
O4 Dy1 O1 73.84(18) . . ?
O3 Dy1 O1 106.58(11) 3_665 . ?
O5 Dy1 O1 103.20(10) . . ?
O9 Dy1 O1 66.79(14) . . ?
O2 Dy1 O1 66.87(14) 5_656 . ?
O7 Dy1 O1 143.70(17) . . ?
O4 Dy1 O5 70.48(17) . 3_665 ?
O3 Dy1 O5 74.34(14) 3_665 3_665 ?
O5 Dy1 O5 67.7(2) . 3_665 ?
O9 Dy1 O5 132.70(14) . 3_665 ?
O2 Dy1 O5 144.13(14) 5_656 3_665 ?
O7 Dy1 O5 71.41(14) . 3_665 ?
O1 Dy1 O5 144.25(16) . 3_665 ?
O4 Dy1 Nb2 86.31(6) . . ?
O3 Dy1 Nb2 141.11(10) 3_665 . ?
O5 Dy1 Nb2 74.77(10) . . ?
O9 Dy1 Nb2 34.49(10) . . ?
O2 Dy1 Nb2 73.88(9) 5_656 . ?
O7 Dy1 Nb2 116.70(11) . . ?
O1 Dy1 Nb2 36.57(7) . . ?
O5 Dy1 Nb2 140.36(11) 3_665 . ?
O4 Dy1 Cr1 71.54(16) . . ?
O3 Dy1 Cr1 108.48(10) 3_665 . ?
O5 Dy1 Cr1 33.91(11) . . ?
O9 Dy1 Cr1 100.11(10) . . ?
O2 Dy1 Cr1 151.80(10) 5_656 . ?
O7 Dy1 Cr1 70.13(11) . . ?
O1 Dy1 Cr1 131.81(6) . . ?
O5 Dy1 Cr1 34.33(10) 3_665 . ?
Nb2 Dy1 Cr1 108.544(12) . . ?
O4 Dy1 Nb2 101.74(16) . 5_656 ?
O3 Dy1 Nb2 81.88(10) 3_665 5_656 ?
O5 Dy1 Nb2 134.83(10) . 5_656 ?
O9 Dy1 Nb2 73.19(10) . 5_656 ?
O2 Dy1 Nb2 34.47(10) 5_656 5_656 ?
O7 Dy1 Nb2 118.04(11) . 5_656 ?
O1 Dy1 Nb2 36.27(7) . 5_656 ?
O5 Dy1 Nb2 154.07(10) 3_665 5_656 ?
Nb2 Dy1 Nb2 60.096(17) . 5_656 ?
Cr1 Dy1 Nb2 167.739(15) . 5_656 ?
O4 Dy1 Nb1 144.01(8) . . ?
O3 Dy1 Nb1 109.85(10) 3_665 . ?
O5 Dy1 Nb1 100.57(11) . . ?
O9 Dy1 Nb1 34.23(10) . . ?
O2 Dy1 Nb1 34.83(10) 5_656 . ?
O7 Dy1 Nb1 69.81(11) . . ?
O1 Dy1 Nb1 73.91(12) . . ?
O5 Dy1 Nb1 140.62(10) 3_665 . ?
Nb2 Dy1 Nb1 58.064(13) . . ?
Cr1 Dy1 Nb1 121.650(18) . . ?
Nb2 Dy1 Nb1 57.987(14) 5_656 . ?
O6 Cr1 O6 83.14(19) 3_665 . ?
O6 Cr1 O6 83.14(19) 3_665 2_655 ?
O6 Cr1 O6 83.14(19) . 2_655 ?
O6 Cr1 O5 178.42(19) 3_665 . ?
O6 Cr1 O5 96.15(17) . . ?
O6 Cr1 O5 95.38(17) 2_655 . ?
O6 Cr1 O5 96.16(17) 3_665 3_665 ?
O6 Cr1 O5 95.38(17) . 3_665 ?
O6 Cr1 O5 178.42(19) 2_655 3_665 ?
O5 Cr1 O5 85.31(19) . 3_665 ?
O6 Cr1 O5 95.38(17) 3_665 2_655 ?
O6 Cr1 O5 178.42(19) . 2_655 ?
O6 Cr1 O5 96.16(17) 2_655 2_655 ?
O5 Cr1 O5 85.31(19) . 2_655 ?
O5 Cr1 O5 85.31(19) 3_665 2_655 ?
O6 Cr1 Nb4 42.48(13) 3_665 3_665 ?
O6 Cr1 Nb4 42.74(13) . 3_665 ?
O6 Cr1 Nb4 91.16(14) 2_655 3_665 ?
O5 Cr1 Nb4 137.20(12) . 3_665 ?
O5 Cr1 Nb4 87.37(12) 3_665 3_665 ?
O5 Cr1 Nb4 135.97(12) 2_655 3_665 ?
O6 Cr1 Nb4 42.74(13) 3_665 2_655 ?
O6 Cr1 Nb4 91.16(14) . 2_655 ?
O6 Cr1 Nb4 42.48(12) 2_655 2_655 ?
O5 Cr1 Nb4 135.97(12) . 2_655 ?
O5 Cr1 Nb4 137.20(12) 3_665 2_655 ?
O5 Cr1 Nb4 87.37(13) 2_655 2_655 ?
Nb4 Cr1 Nb4 69.48(4) 3_665 2_655 ?
O6 Cr1 Nb4 91.16(14) 3_665 . ?
O6 Cr1 Nb4 42.48(12) . . ?
O6 Cr1 Nb4 42.74(13) 2_655 . ?
O5 Cr1 Nb4 87.37(12) . . ?
O5 Cr1 Nb4 135.97(12) 3_665 . ?
O5 Cr1 Nb4 137.20(12) 2_655 . ?
Nb4 Cr1 Nb4 69.48(4) 3_665 . ?
Nb4 Cr1 Nb4 69.48(4) 2_655 . ?
O6 Cr1 Dy1 139.49(13) 3_665 . ?
O6 Cr1 Dy1 91.85(13) . . ?
O6 Cr1 Dy1 136.32(12) 2_655 . ?
O5 Cr1 Dy1 41.86(12) . . ?
O5 Cr1 Dy1 44.13(12) 3_665 . ?
O5 Cr1 Dy1 89.63(14) 2_655 . ?
Nb4 Cr1 Dy1 113.961(13) 3_665 . ?
Nb4 Cr1 Dy1 176.53(3) 2_655 . ?
Nb4 Cr1 Dy1 111.825(13) . . ?
O6 Cr1 Dy1 91.85(13) 3_665 3_665 ?
O6 Cr1 Dy1 136.32(12) . 3_665 ?
O6 Cr1 Dy1 139.49(13) 2_655 3_665 ?
O5 Cr1 Dy1 89.64(13) . 3_665 ?
O5 Cr1 Dy1 41.86(12) 3_665 3_665 ?
O5 Cr1 Dy1 44.13(12) 2_655 3_665 ?
Nb4 Cr1 Dy1 111.825(13) 3_665 3_665 ?
Nb4 Cr1 Dy1 113.961(13) 2_655 3_665 ?
Nb4 Cr1 Dy1 176.53(3) . 3_665 ?
Dy1 Cr1 Dy1 64.71(3) . 3_665 ?
O6 Cr1 Dy1 136.32(12) 3_665 2_655 ?
O6 Cr1 Dy1 139.49(13) . 2_655 ?
O6 Cr1 Dy1 91.85(13) 2_655 2_655 ?
O5 Cr1 Dy1 44.13(12) . 2_655 ?
O5 Cr1 Dy1 89.63(13) 3_665 2_655 ?
O5 Cr1 Dy1 41.86(12) 2_655 2_655 ?
Nb4 Cr1 Dy1 176.53(3) 3_665 2_655 ?
Nb4 Cr1 Dy1 111.825(13) 2_655 2_655 ?
Nb4 Cr1 Dy1 113.962(13) . 2_655 ?
Dy1 Cr1 Dy1 64.71(3) . 2_655 ?
Dy1 Cr1 Dy1 64.71(3) 3_665 2_655 ?
O5W Na1 O5W 88.0(4) . 6_566 ?
O5W Na1 O3W 91.23(19) . 6_566 ?
O5W Na1 O3W 86.11(19) 6_566 6_566 ?
O5W Na1 O3W 86.11(19) . . ?
O5W Na1 O3W 91.23(19) 6_566 . ?
O3W Na1 O3W 176.3(3) 6_566 . ?
O5W Na1 O7W 98.5(2) . 2_665 ?
O5W Na1 O7W 169.2(2) 6_566 2_665 ?
O3W Na1 O7W 85.13(19) 6_566 2_665 ?
O3W Na1 O7W 97.8(2) . 2_665 ?
O5W Na1 O7W 169.2(2) . 4_666 ?
O5W Na1 O7W 98.5(2) 6_566 4_666 ?
O3W Na1 O7W 97.8(2) 6_566 4_666 ?
O3W Na1 O7W 85.1(2) . 4_666 ?
O7W Na1 O7W 76.5(4) 2_665 4_666 ?
O5W Na1 Na2 96.76(16) . 2_665 ?
O5W Na1 Na2 127.49(15) 6_566 2_665 ?
O3W Na1 Na2 41.71(12) 6_566 2_665 ?
O3W Na1 Na2 141.18(16) . 2_665 ?
O7W Na1 Na2 43.43(16) 2_665 2_665 ?
O7W Na1 Na2 86.2(2) 4_666 2_665 ?
O5W Na1 Na2 127.49(15) . . ?
O5W Na1 Na2 96.76(16) 6_566 . ?
O3W Na1 Na2 141.18(16) 6_566 . ?
O3W Na1 Na2 41.71(13) . . ?
O7W Na1 Na2 86.2(2) 2_665 . ?
O7W Na1 Na2 43.43(16) 4_666 . ?
Na2 Na1 Na2 119.37(18) 2_665 . ?
O3W Na2 O3W 174.0(3) . 4_666 ?
O3W Na2 O6W 87.5(2) . . ?
O3W Na2 O6W 89.1(2) 4_666 . ?
O3W Na2 O6W 89.1(2) . 4_666 ?
O3W Na2 O6W 87.5(2) 4_666 4_666 ?
O6W Na2 O6W 109.2(4) . 4_666 ?
O3W Na2 O7W 85.7(2) . 4_666 ?
O3W Na2 O7W 99.0(2) 4_666 4_666 ?
O6W Na2 O7W 162.0(3) . 4_666 ?
O6W Na2 O7W 87.4(2) 4_666 4_666 ?
O3W Na2 O7W 99.0(2) . . ?
O3W Na2 O7W 85.7(2) 4_666 . ?
O6W Na2 O7W 87.4(2) . . ?
O6W Na2 O7W 162.0(3) 4_666 . ?
O7W Na2 O7W 77.3(4) 4_666 . ?
O3W Na2 Na1 42.44(13) . . ?
O3W Na2 Na1 142.15(17) 4_666 . ?
O6W Na2 Na1 127.73(17) . . ?
O6W Na2 Na1 87.83(18) 4_666 . ?
O7W Na2 Na1 43.23(15) 4_666 . ?
O7W Na2 Na1 87.4(2) . . ?
O3W Na2 Na1 142.15(17) . 3_565 ?
O3W Na2 Na1 42.44(13) 4_666 3_565 ?
O6W Na2 Na1 87.83(18) . 3_565 ?
O6W Na2 Na1 127.73(17) 4_666 3_565 ?
O7W Na2 Na1 87.4(2) 4_666 3_565 ?
O7W Na2 Na1 43.23(15) . 3_565 ?
Na1 Na2 Na1 120.63(17) . 3_565 ?
Nb2 O1 Nb2 112.8(3) . 5_656 ?
Nb2 O1 Dy1 98.76(4) . . ?
Nb2 O1 Dy1 99.47(4) 5_656 . ?
Nb2 O1 Dy1 99.47(4) . 5_656 ?
Nb2 O1 Dy1 98.76(4) 5_656 5_656 ?
Dy1 O1 Dy1 146.7(2) . 5_656 ?
Nb2 O2 Nb1 112.52(19) . 5_656 ?
Nb2 O2 Dy1 102.31(16) . 5_656 ?
Nb1 O2 Dy1 103.18(16) 5_656 5_656 ?
Nb2 O3 Dy1 137.7(2) . 2_655 ?
Dy1 O4 Dy1 109.23(16) . 3_665 ?
Dy1 O4 Dy1 109.23(16) . 2_655 ?
Dy1 O4 Dy1 109.23(16) 3_665 2_655 ?
Cr1 O5 Dy1 104.22(18) . . ?
Cr1 O5 Dy1 101.54(17) . 2_655 ?
Dy1 O5 Dy1 99.80(15) . 2_655 ?
Cr1 O6 Nb4 97.74(19) . . ?
Cr1 O6 Nb4 97.4(2) . 3_665 ?
Nb4 O6 Nb4 113.10(19) . 3_665 ?
Nb2 O8 Nb2 94.6(2) . 5_656 ?
Nb2 O8 Nb1 91.33(9) . . ?
Nb2 O8 Nb1 91.48(9) 5_656 . ?
Nb2 O8 Nb1 91.48(9) . 5_656 ?
Nb2 O8 Nb1 91.33(9) 5_656 5_656 ?
Nb1 O8 Nb1 175.9(3) . 5_656 ?
Nb2 O8 Nb3 88.33(2) . . ?
Nb2 O8 Nb3 177.04(19) 5_656 . ?
Nb1 O8 Nb3 88.42(10) . . ?
Nb1 O8 Nb3 88.62(10) 5_656 . ?
Nb2 O8 Nb3 177.05(19) . 5_656 ?
Nb2 O8 Nb3 88.33(2) 5_656 5_656 ?
Nb1 O8 Nb3 88.62(10) . 5_656 ?
Nb1 O8 Nb3 88.42(10) 5_656 5_656 ?
Nb3 O8 Nb3 88.72(18) . 5_656 ?
Nb2 O9 Nb1 113.8(2) . . ?
Nb2 O9 Dy1 102.02(16) . . ?
Nb1 O9 Dy1 104.03(17) . . ?
Nb2 O10 Nb3 113.7(2) . . ?
Nb3 O12 Nb3 117.2(3) . 5_656 ?
Nb1 O13 Nb3 115.2(2) . . ?
Nb4 O14 Nb4 93.97(19) . 3_665 ?
Nb4 O14 Nb4 93.97(19) . 2_655 ?
Nb4 O14 Nb4 93.97(19) 3_665 2_655 ?
Nb4 O14 Nb5 88.54(2) . . ?
Nb4 O14 Nb5 176.7(3) 3_665 . ?
Nb4 O14 Nb5 88.02(2) 2_655 . ?
Nb4 O14 Nb5 176.7(3) . 2_655 ?
Nb4 O14 Nb5 88.02(2) 3_665 2_655 ?
Nb4 O14 Nb5 88.54(2) 2_655 2_655 ?
Nb5 O14 Nb5 89.38(19) . 2_655 ?
Nb4 O14 Nb5 88.02(2) . 3_665 ?
Nb4 O14 Nb5 88.54(2) 3_665 3_665 ?
Nb4 O14 Nb5 176.7(3) 2_655 3_665 ?
Nb5 O14 Nb5 89.38(19) . 3_665 ?
Nb5 O14 Nb5 89.38(19) 2_655 3_665 ?
Nb1 O15 Nb3 116.0(2) 5_656 . ?
Nb4 O17 Nb5 114.7(2) . 3_665 ?
Nb4 O18 Nb5 114.8(2) . . ?
Nb5 O20 Nb5 115.3(2) 3_665 . ?
Na2 O3W Na1 95.9(2) . . ?
Na1 O7W Na2 93.3(2) 3_565 . ?
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
Nb1 O11 1.778(4) . ?
Nb1 O15 1.934(5) 5_656 ?
Nb1 O13 1.947(4) . ?
Nb1 O9 2.038(4) . ?
Nb1 O2 2.062(4) 5_656 ?
Nb1 O8 2.3707(6) . ?
Nb1 Nb3 3.3265(8) . ?
Nb1 Nb3 3.3326(9) 5_656 ?
Nb1 Dy1 3.5152(6) . ?
Nb2 O3 1.796(4) . ?
Nb2 O10 1.909(4) . ?
Nb2 O9 1.984(4) . ?
Nb2 O2 1.996(4) . ?
Nb2 O1 2.067(3) . ?
Nb2 O8 2.341(4) . ?
Nb2 Nb3 3.3036(8) . ?
Nb2 Dy1 3.4279(6) . ?
Nb2 Dy1 3.4460(6) 5_656 ?
Nb3 O16 1.783(5) . ?
Nb3 O12 1.966(3) . ?
Nb3 O13 1.993(5) . ?
Nb3 O15 1.996(5) . ?
Nb3 O10 2.037(5) . ?
Nb3 O8 2.400(4) . ?
Nb3 Nb1 3.3326(9) 5_656 ?
Nb3 Nb3 3.3556(12) 5_656 ?
Nb4 O19 1.777(5) . ?
Nb4 O17 1.914(5) . ?
Nb4 O18 1.930(5) . ?
Nb4 O6 2.080(4) . ?
Nb4 O6 2.089(4) 2_655 ?
Nb4 O14 2.379(4) . ?
Nb4 Cr1 3.0519(14) . ?
Nb4 Nb5 3.3094(9) 3_665 ?
Nb4 Nb5 3.3247(9) . ?
Nb5 O21 1.755(5) . ?
Nb5 O20 1.983(5) 2_655 ?
Nb5 O20 1.986(5) . ?
Nb5 O18 2.016(5) . ?
Nb5 O17 2.015(5) 2_655 ?
Nb5 O14 2.384(4) . ?
Nb5 Nb4 3.3093(9) 2_655 ?
Nb5 Nb5 3.3539(11) 2_655 ?
Nb5 Nb5 3.3539(11) 3_665 ?
Dy1 O4 2.261(2) . ?
Dy1 O3 2.334(4) 3_665 ?
Dy1 O5 2.372(4) . ?
Dy1 O9 2.412(4) . ?
Dy1 O2 2.415(4) 5_656 ?
Dy1 O7 2.428(4) . ?
Dy1 O1 2.4383(16) . ?
Dy1 O5 2.448(4) 3_665 ?
Dy1 Cr1 3.4447(13) . ?
Dy1 Nb2 3.4460(6) 5_656 ?
Cr1 O6 1.971(4) 3_665 ?
Cr1 O6 1.971(5) . ?
Cr1 O6 1.971(4) 2_655 ?
Cr1 O5 1.983(4) . ?
Cr1 O5 1.983(4) 3_665 ?
Cr1 O5 1.983(4) 2_655 ?
Cr1 Nb4 3.0519(14) 3_665 ?
Cr1 Nb4 3.0519(14) 2_655 ?
Cr1 Dy1 3.4448(13) 3_665 ?
Cr1 Dy1 3.4448(13) 2_655 ?
Na1 O5W 2.330(7) . ?
Na1 O5W 2.330(7) 6_566 ?
Na1 O3W 2.413(4) 6_566 ?
Na1 O3W 2.413(4) . ?
Na1 O7W 2.441(7) 2_665 ?
Na1 O7W 2.441(7) 4_666 ?
Na1 Na2 3.558(4) 2_665 ?
Na1 Na2 3.558(4) . ?
Na2 O3W 2.380(4) . ?
Na2 O3W 2.380(4) 4_666 ?
Na2 O6W 2.417(8) . ?
Na2 O6W 2.417(8) 4_666 ?
Na2 O7W 2.450(7) 4_666 ?
Na2 O7W 2.450(7) . ?
Na2 Na1 3.558(4) 3_565 ?
O1 Nb2 2.067(3) 5_656 ?
O1 Dy1 2.4383(16) 5_656 ?
O2 Nb1 2.062(4) 5_656 ?
O2 Dy1 2.415(4) 5_656 ?
O3 Dy1 2.334(4) 2_655 ?
O4 Dy1 2.261(2) 3_665 ?
O4 Dy1 2.261(2) 2_655 ?
O5 Dy1 2.448(4) 2_655 ?
O6 Nb4 2.089(4) 3_665 ?
O8 Nb2 2.341(4) 5_656 ?
O8 Nb1 2.3708(6) 5_656 ?
O8 Nb3 2.400(4) 5_656 ?
O12 Nb3 1.966(3) 5_656 ?
O14 Nb4 2.379(4) 3_665 ?
O14 Nb4 2.379(4) 2_655 ?
O14 Nb5 2.385(4) 2_655 ?
O14 Nb5 2.385(4) 3_665 ?
O15 Nb1 1.934(4) 5_656 ?
O17 Nb5 2.015(5) 3_665 ?
O20 Nb5 1.983(5) 3_665 ?
O7W Na1 2.441(7) 3_565 ?
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
1 -0.005 -0.003 0.000 1573.6 40.4
2 0.000 0.000 0.250 12.2 14.1
3 -0.010 0.734 0.500 1573.7 40.3
4 0.000 0.000 0.750 12.3 14.7
