#------------------------------------------------------------------------------
#$Date: 2025-06-03 21:27:10 +0200 (Tue, 03 Jun 2025) $
#$Revision: 299936 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023466.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023466
loop_
_publ_author_name
'Yamane, Hisanori'
'Funahashi, Shiro'
'Hirosaki, Naoto'
'Takeda, Takashi'
_publ_section_title
;
Orthosilicates with glaserite-type crystal structures:
Na2BaZr[SiO4]2 and
Na2BaHf[SiO4]2.
;
_journal_coeditor_code WM5753
_journal_issue 'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 368
_journal_page_last 371
_journal_paper_doi 10.1107/S2056989025002956
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'Na2 Ba Zr [Si O4]2'
_chemical_formula_moiety 'O8 Si2 Zr, Ba, 2(Na)'
_chemical_formula_sum 'Ba Na2 O8 Si2 Zr'
_chemical_formula_weight 458.72
_chemical_name_systematic
;
Disodium barium zirconium bis(orthosilicate)
;
_space_group_crystal_system trigonal
_space_group_IT_number 147
_space_group_name_Hall '-P 3'
_space_group_name_H-M_alt 'P -3'
_atom_sites_solution_primary dual
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.3966(2)
_cell_length_b 5.3966(2)
_cell_length_c 7.2153(3)
_cell_measurement_reflns_used 5734
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 47.6280
_cell_measurement_theta_min 2.7900
_cell_volume 181.981(12)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009),
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0434
_diffrn_reflns_av_unetI/netI 0.0175
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 9034
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 36.230
_diffrn_reflns_theta_min 2.823
_diffrn_source 'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu 7.271
_exptl_absorpt_correction_T_max 0.817
_exptl_absorpt_correction_T_min 0.544
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 4.186
_exptl_crystal_description plate
_exptl_crystal_F_000 210
_exptl_crystal_size_max 0.036
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.011
_refine_diff_density_max 0.524
_refine_diff_density_min -0.594
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.112
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 24
_refine_ls_number_reflns 587
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.112
_refine_ls_R_factor_all 0.0187
_refine_ls_R_factor_gt 0.0158
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+0.1709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0343
_refine_ls_wR_factor_ref 0.0352
_reflns_number_gt 543
_reflns_number_total 587
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5753.cif
_cod_data_source_block I
_cod_depositor_comments
'Adding full bibliography for 2023466--2023467.cif.'
_cod_original_cell_volume 181.980(17)
_cod_database_code 2023466
_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_min 0.780
_shelx_estimated_absorpt_t_max 0.924
_shelx_hkl_file
;
0 0 -1 212.698 18.3640 1
0 0 1 179.690 15.9238 13
0 0 1 211.424 18.9567 6
0 0 -1 229.986 20.0900 6
0 0 1 215.914 16.8880 16
0 0 -1 190.096 16.6601 16
0 0 -2 3718.66 209.834 6
0 0 2 3547.20 208.296 1
0 0 -2 3846.63 207.987 1
0 0 2 3601.24 205.042 13
0 0 -2 3597.09 201.609 24
0 0 -2 3796.09 207.243 16
0 0 2 3643.57 205.979 16
0 0 -2 3706.96 205.017 21
0 0 3 14953.9 808.793 13
0 0 -3 14499.5 803.261 24
0 0 3 14326.5 807.639 25
0 0 3 14473.6 813.456 1
0 0 -3 15865.1 812.949 1
0 0 -3 14453.2 811.038 16
0 0 3 15325.8 809.840 16
0 0 -3 15199.3 808.778 21
0 0 -3 14838.6 815.241 6
0 0 -4 25322.2 1294.44 3
0 0 4 22253.1 1297.42 7
0 0 4 24703.6 1285.09 13
0 0 -4 22960.5 1276.65 24
0 0 4 24108.6 1283.80 25
0 0 -4 23880.1 1294.03 6
0 0 -4 24087.2 1284.70 21
0 0 4 21768.4 1290.39 1
0 0 -4 22660.5 1287.29 16
0 0 4 24573.5 1285.63 16
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0 0 -5 14.3042 30.5734 6
0 0 5 11.6481 12.7032 23
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0 0 -5 37.1396 30.2371 3
0 0 -6 9805.72 535.870 3
0 0 6 8644.45 540.700 7
0 0 -6 8295.64 531.924 6
0 0 6 9801.55 521.162 13
0 0 6 9191.87 510.129 23
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0 0 7 400.040 37.2545 23
0 0 7 501.069 71.6110 7
0 0 -7 573.730 67.8591 3
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0 0 -11-21.7164 54.7657 15
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-6 -4 5 73.4666 68.1647 8
-6 -4 4 277.937 62.5489 10
10 -4 -4 183.927 55.5334 13
-6 -4 4 244.681 77.0095 8
10 -4 -4 141.524 68.9004 4
6 4 -4 167.702 82.8960 4
-6 -4 3 119.095 49.5396 10
10 -4 -3 77.3336 45.1809 13
-6 -4 3 14.2377 62.0247 8
6 4 -3 13.5860 66.8366 4
-6 -4 2 724.032 90.1232 10
10 -4 -2 628.017 75.7438 13
6 4 -2 632.365 108.103 4
-6 -4 2 886.765 116.326 8
6 4 -1 12.6673 61.4872 4
-6 -4 1 99.6142 46.3569 10
-4 -6 0 545.505 87.4352 23
-4 -6 0 363.309 67.0330 10
10 -4 1 100.698 74.8621 3
-4 -6 1 74.6538 61.3202 23
-4 -6 1 99.4617 48.4474 10
-4 -6 2 648.553 87.6622 10
10 -4 2 647.538 109.061 3
-4 -6 2 607.919 100.261 8
-4 -6 2 659.755 104.508 23
-4 -6 3-20.6704 47.9620 10
-4 -6 3 29.3710 66.0425 23
10 -4 3-95.3216 76.9885 3
-4 -6 3 14.1475 58.2694 8
-4 -6 4 161.374 58.5596 10
-4 -6 4 362.058 88.0508 23
10 -4 4 261.941 85.9930 6
10 -4 4 287.751 91.0135 3
6 4 4 224.395 93.4517 3
-4 -6 4 328.019 85.7116 8
-4 -6 5 171.887 72.4041 8
10 -4 5 156.898 76.2801 6
-4 -6 5-15.2348 64.1155 23
6 4 5 81.7078 91.5615 3
-4 -6 6 404.669 91.0747 8
6 4 6 477.362 107.558 3
-4 -6 6 349.190 91.4384 23
10 -4 6 283.508 87.9009 6
6 4 6 368.695 101.971 6
6 4 7 14.3580 75.1448 6
10 -4 7-71.5519 67.4139 6
-6 -4 -7-15.6857 72.7682 1
6 4 7 106.673 78.3940 3
-4 -6 7-29.4104 65.0448 23
-4 -6 7 29.0269 64.1967 8
6 4 8 51.7403 75.8888 6
-4 -6 8 346.520 91.4027 8
7 3 -8 324.747 63.4717 13
-7 -3 8 264.987 83.1023 8
10 -3 -7 69.6414 55.0824 13
7 3 -7-9.06975 46.9016 13
-7 -3 7-55.3903 68.0243 8
7 3 -7 91.8267 87.3954 4
-3 -7 -7 25.5906 63.6991 1
10 -3 -6 262.795 67.2482 13
7 3 -6 489.746 74.3473 13
10 -3 -6 283.773 93.1458 4
7 3 -6 353.813 103.253 4
-7 -3 6 398.912 90.6574 8
-3 -7 -6 223.698 80.8203 1
10 -3 -5 28.3026 47.0229 13
7 3 -5 30.5057 73.9430 4
10 -3 -5 67.2135 72.0475 4
-7 -3 5 74.3438 46.9247 10
-7 -3 5 40.8299 65.0652 8
-3 -7 -5 13.5566 66.6340 1
10 -3 -4 341.627 63.1648 13
10 -3 -4 369.374 91.7889 4
7 3 -4 274.010 90.0337 4
-7 -3 4 259.687 59.6414 10
-7 -3 4 204.606 79.4638 8
-3 -7 -4 320.229 84.2475 1
10 -3 -3 25.3520 39.2107 13
-7 -3 3 9.31638 42.5665 10
-3 -7 -3-51.3671 69.5722 1
10 -3 -3 96.7240 72.3208 4
7 3 -3-44.2086 73.3634 4
-7 -3 3-108.043 69.8397 8
-3 -7 -2 465.099 74.1748 10
-7 -3 2 580.301 78.3067 10
10 -3 -2 397.704 66.4492 13
7 3 -2 535.069 105.848 4
-7 -3 2 599.401 100.947 8
10 -3 -1 122.577 78.7204 3
-3 -7 -1 73.5061 44.8262 10
7 3 -1 141.730 76.1016 4
-3 -7 0 399.766 79.3961 23
-3 -7 0 422.159 70.3163 10
10 -3 0 198.819 80.8362 3
-3 -7 1 37.1216 58.2922 23
-3 -7 1-38.4935 50.9899 10
10 -3 1-102.825 75.0452 3
-3 -7 2 751.838 111.533 23
10 -3 2 606.016 116.725 3
-3 -7 2 683.674 89.1320 10
-3 -7 3-10.4212 46.8720 10
-3 -7 3 80.5980 65.9967 8
10 -3 3 147.765 79.7265 6
10 -3 3-30.9648 78.0906 3
-3 -7 3 29.6707 65.6308 23
-3 -7 4 148.891 55.9581 10
-3 -7 4 188.522 70.3959 8
10 -3 4 259.328 86.0034 6
-3 -7 4 106.725 72.5355 23
7 3 4 242.080 96.8456 3
10 -3 4 330.925 90.5788 3
-3 -7 5 13.3093 62.6721 8
10 -3 5 13.8074 70.5217 6
-3 -7 5-30.7094 65.6145 23
10 -3 5 47.7980 76.1205 3
7 3 5-35.5069 91.8026 3
-3 -7 6 525.091 97.4847 8
7 3 6 456.474 109.283 3
-3 -7 6 634.778 107.590 23
10 -3 6 636.156 108.820 6
7 3 6 457.433 109.496 6
10 -3 7 66.5271 78.2512 6
7 3 7 30.5772 79.0827 6
-3 -7 7 77.3653 65.0604 8
7 3 7-73.3565 81.2514 3
-7 -3 -7 44.9847 73.6864 1
-3 -7 7 102.628 71.0681 23
7 3 8 68.9573 67.8538 6
-3 -7 8 72.8324 73.4565 8
8 2 -7 18.7532 51.3585 13
10 -2 -7-49.0256 48.8129 13
-8 -2 7 58.9441 62.4296 8
8 2 -6 123.373 82.6522 4
10 -2 -6-13.8992 71.0391 4
-8 -2 6 179.280 71.6296 8
10 -2 -6 9.81017 45.5862 13
8 2 -6 39.0770 50.5845 13
10 -2 -5 9.66857 48.7698 13
-8 -2 5 48.6738 59.7815 8
10 -2 -5-14.5057 74.0936 4
8 2 -5 15.5291 79.3205 4
-8 -2 5 8.05421 41.6582 10
8 2 -5 10.0511 48.0294 13
-2 -8 -5 65.5238 61.7410 1
10 -2 -4 916.198 132.881 4
8 2 -4 925.565 137.725 4
-8 -2 4 1040.63 101.107 10
-8 -2 4 778.231 109.618 8
10 -2 -4 793.478 99.2046 13
-8 -2 3 8.50191 39.4415 10
10 -2 -3 59.7160 74.3193 4
8 2 -3 15.5356 69.8535 4
-2 -8 -3-22.1581 37.2497 10
-8 -2 3 12.0651 53.3669 8
10 -2 -3-9.04505 44.4315 13
8 2 -2 153.736 78.8075 4
-8 -2 2 131.061 48.8375 10
-2 -8 -2 109.160 46.7559 10
8 2 -1-60.5518 71.2843 4
-8 -2 1-8.97833 45.2820 10
-2 -8 -1 16.3963 40.8140 10
10 -2 0 697.679 127.981 3
-2 -8 0 827.224 93.0710 10
10 -2 1 16.8513 83.9110 3
-2 -8 1 27.2326 43.4121 10
-2 -8 1 60.7952 57.2882 23
-2 -8 2 265.682 62.6560 10
-2 -8 2 228.161 75.0361 23
8 2 3 19.6127 92.3566 3
10 -2 3-67.4253 79.3774 3
-2 -8 3 14.5079 64.1751 23
10 -2 4 738.893 130.268 3
8 2 4 831.151 142.079 3
-2 -8 4 649.595 112.466 23
10 -2 4 566.471 117.476 6
-2 -8 5-46.2504 60.5210 8
10 -2 5-16.3441 76.9681 3
8 2 5-17.9693 91.7827 3
-2 -8 5 15.1064 65.7023 23
10 -2 5-14.8650 74.9733 6
-2 -8 6 145.927 67.5280 8
8 2 6-16.4710 82.2415 3
-2 -8 6 103.316 81.0897 23
8 2 6 48.9468 81.4701 6
-2 -8 7 31.7652 55.4163 8
10 -2 7-13.6962 74.1972 6
8 2 7-61.3179 79.2684 6
8 2 7 29.8488 70.2776 3
10 -1 -6 361.494 70.2355 13
9 1 -6 428.144 73.1267 13
9 1 -5 29.4989 48.9511 13
10 -1 -5-38.1719 50.5364 13
9 1 -5 29.8476 73.3100 4
10 -1 -4 228.368 62.0718 13
10 -1 -4 119.240 78.8547 4
9 1 -4 332.942 100.700 4
10 -1 -3 181.376 89.9099 4
9 1 -3 121.708 82.6492 4
10 -1 -3 65.6598 50.6271 13
-9 -1 3 136.849 46.2168 10
9 1 -2 628.417 112.938 4
-9 -1 2 427.759 66.0387 10
-9 -1 1-7.83622 42.4535 10
10 -1 0 138.537 96.1641 3
10 -1 1 35.4680 90.5969 3
9 1 2 503.116 129.044 3
10 -1 2 532.378 118.865 3
10 -1 3 35.1136 90.8500 3
9 1 3 95.9257 96.8161 3
10 -1 4 184.894 93.3735 3
9 1 4 90.4892 86.8032 3
10 -1 4 154.515 78.3010 6
10 -1 5 65.0055 81.9872 3
9 1 5 120.365 83.3436 3
10 -1 5-15.1287 70.2160 6
9 1 5 16.2553 80.9493 6
10 -1 6 155.257 91.6797 3
9 1 6 235.303 93.4857 3
10 -1 6 143.066 81.3275 6
9 1 6 122.272 80.4490 6
10 0 -4 81.8765 51.0901 13
10 0 -3 18.3058 43.7404 13
10 0 1 122.618 81.5302 3
10 0 2 432.169 112.354 3
10 0 3 218.582 99.5495 3
10 0 4 290.647 109.302 3
10 0 4 29.6026 82.2157 6
-6 -5 6 114.582 65.3170 8
-6 -5 5 105.866 70.9102 8
-6 -5 5 41.2696 65.7478 23
6 5 -5 7.54484 39.5268 13
-6 -5 4 238.504 60.9466 10
-6 -5 4 139.519 68.3950 23
-6 -5 4 188.286 72.7874 8
-6 -5 3-41.3546 60.9754 23
-6 -5 3 9.85838 45.0382 10
-6 -5 2 343.636 88.4018 23
-6 -5 2 397.030 70.9650 10
-5 -6 -1 58.7270 46.3410 10
-6 -5 1 159.656 53.0613 10
-6 -5 1 48.1007 63.1196 23
-6 -5 0 248.890 60.4536 10
-5 -6 0 227.846 62.7658 10
-6 -5 0 84.8780 60.1938 23
-5 -6 1 82.2441 62.9690 23
-5 -6 1 9.92982 48.1547 10
-5 -6 2 675.701 104.488 23
-5 -6 2 586.165 86.2849 10
-5 -6 3 41.5308 61.2610 23
6 5 3 31.1037 85.2003 3
-5 -6 3 30.5622 45.8430 10
-5 -6 4 84.0900 66.0546 23
6 5 4-14.3617 76.9840 3
-5 -6 4 53.7670 62.4210 8
-5 -6 4 60.9294 50.6306 10
-5 -6 5-41.5812 63.3445 23
-5 -6 5-39.2190 57.8535 8
6 5 5-13.0006 72.7608 3
-5 -6 6 341.459 87.3995 8
7 4 -5 24.9832 44.6649 13
-7 -4 5 74.6094 59.4506 8
11 -4 -5 38.8147 42.1125 13
-7 -4 4 400.970 72.0883 10
11 -4 -4 397.599 65.7802 13
-7 -4 4 523.438 97.3427 8
7 4 -4 466.489 96.4042 4
-4 -7 -4 466.849 97.8753 1
-7 -4 3 9.36126 45.3619 10
7 4 -3 61.1414 69.1280 4
-4 -7 -3 17.3500 42.0368 10
-4 -7 -3-49.8098 69.6733 1
-7 -4 2 84.8948 50.6862 10
-4 -7 -2 63.2617 51.7603 10
7 4 -2 73.1324 70.4075 4
-4 -7 -1-18.5545 39.6513 10
-7 -4 1-9.62625 45.9971 10
-4 -7 0 836.292 99.6534 10
-7 -4 0 991.784 104.406 10
-4 -7 1-22.8065 54.4811 23
-4 -7 1 9.72339 45.1085 10
-4 -7 2 113.794 67.1937 23
-4 -7 2 99.4944 52.3766 10
7 4 3-16.9469 86.5585 3
-4 -7 3 13.6524 61.3885 23
-4 -7 3-20.1414 44.5488 10
7 4 4 490.976 115.786 3
-4 -7 4 458.996 101.169 23
7 4 5 14.2303 70.8409 3
-4 -7 5-12.3452 62.2600 8
-8 -3 4 131.980 50.6753 10
11 -3 -4 86.5440 45.7978 13
-3 -8 -4 129.858 43.9020 10
-8 -3 3 92.6295 43.2046 10
11 -3 -3 37.9925 43.5835 13
-3 -8 -3 103.667 49.1186 10
11 -3 -2 429.202 65.3990 13
-8 -3 2 556.682 74.9791 10
-3 -8 -2 498.264 72.2209 10
-3 -8 -1 8.24836 39.4100 10
11 -3 -1-13.7461 37.6474 13
-8 -3 1-17.8020 43.7260 10
-3 -8 0 172.567 55.8460 10
-8 -3 0 217.829 59.5554 10
-3 -8 1 81.0665 50.4226 10
11 -3 1-39.1711 66.7088 3
-3 -8 1 21.7229 58.2055 23
-3 -8 2 271.545 67.0368 10
11 -3 2 252.988 83.4797 3
-3 -8 2 410.801 89.2989 23
8 3 3-17.4591 79.7703 3
11 -3 3-13.4383 75.1996 3
-3 -8 3-39.0968 63.1615 23
11 -3 4 120.857 79.3001 3
8 3 4 164.282 95.0375 3
-9 -2 2 206.717 50.9592 10
11 -2 -2 243.260 55.8703 13
11 -2 -1-52.3524 73.9868 3
11 -2 -1 29.2574 42.1833 13
-9 -2 1-7.71699 40.3880 10
11 -2 0 13.7959 76.4456 3
-2 -9 0 59.3549 43.3227 10
-9 -2 0 71.4609 40.6781 10
11 -2 1 14.0310 79.3205 3
9 2 2 313.338 106.276 3
11 -2 2 253.777 96.4471 3
9 2 3 99.9307 94.3044 3
-6 -6 0 262.717 58.7417 10
0 0 0 0.00 0.00 0
TITL Y57_b_01_auto in P-3
CELL 0.71073 5.396600 5.396600 7.215268 90.0000 90.0000 120.0000
ZERR 1.00 0.000229 0.000229 0.000297 0.0000 0.0000 0.0000
LATT 1
SYMM -y, x-y, z
SYMM -x+y,-x, z
SYMM y, x,-z
SYMM x-y,-y,-z
SYMM -x,-x+y,-z
SFAC O Na Si Ba Hf
UNIT 8.00 2.00 2.00 1.00 1.00
SIZE 0.01 0.03 0.04
TREF
HKLF 4
END
;
_shelx_hkl_checksum 79046
_shelx_res_file
;
TITL Y57_b_01_auto in P321 #150
y57_b_01_auto.res
created by SHELXL-2019/3 at 09:57:03 on 04-Feb-2025
CELL 0.71073 5.3966 5.3966 7.21527 90 90 120
ZERR 1 0.00023 0.00023 0.0003 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC Na Ba Zr Si O
UNIT 2 1 1 2 8
L.S. 30
PLAN 5
SIZE 0.011 0.03 0.036
CONF
MORE -1
fmap 2 53
acta
SHEL 30 0.6
TWIN 0 1 0 1 0 0 0 0 -1 2
REM
REM
REM
WGHT 0.009200 0.170900
BASF 0.36498
FVAR 1.87446
NA1 1 0.333333 0.666667 0.710344 10.33333 0.01568 0.01568 =
0.01879 0.00000 0.00000 0.00784
BA1 2 0.000000 0.000000 0.000000 10.16667 0.01899 0.01899 =
0.00767 0.00000 0.00000 0.00950
ZR1 3 0.000000 0.000000 0.500000 10.16667 0.00436 0.00436 =
0.00620 0.00000 0.00000 0.00218
SI1 4 0.333333 0.666667 0.240857 10.33333 0.00661 0.00661 =
0.00733 0.00000 0.00000 0.00331
O1 5 0.124151 0.347589 0.326876 11.00000 0.01539 0.00823 =
0.01754 0.00463 0.00100 0.00433
O2 5 0.333333 0.666667 0.022117 10.33333 0.02872 0.02872 =
0.00926 0.00000 0.00000 0.01436
HKLF 4 1 0 -1 0 -1 0 0 0 0 -1
REM Y57_b_01_auto in P321 #150
REM wR2 = 0.0352, GooF = S = 1.112, Restrained GooF = 1.112 for all data
REM R1 = 0.0158 for 543 Fo > 4sig(Fo) and 0.0187 for all 587 data
REM 24 parameters refined using 0 restraints
END
WGHT 0.0092 0.1709
REM Highest difference peak 0.524, deepest hole -0.594, 1-sigma level 0.121
Q1 1 0.3333 0.6667 0.1255 10.33333 0.05 0.52
Q2 1 0.3333 0.6667 0.5102 10.33333 0.05 0.50
Q3 1 0.2160 0.4576 0.2578 11.00000 0.05 0.46
Q4 1 -0.0557 -0.1620 0.0363 11.00000 0.05 0.43
Q5 1 0.1036 0.1987 0.3780 11.00000 0.05 0.39
;
_shelx_res_checksum 57906
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 0.333333 0.666667 0.71034(19) 0.0167(2) Uani d 1 . .
Ba Ba1 0.000000 0.000000 0.000000 0.01522(7) Uani d 1 . .
Zr Zr1 0.000000 0.000000 0.500000 0.00498(6) Uani d 1 . .
Si Si1 0.333333 0.666667 0.24086(9) 0.00685(12) Uani d 1 . .
O O1 0.1242(3) 0.3476(3) 0.3269(2) 0.0144(3) Uani d 1 . .
O O2 0.333333 0.666667 0.0221(3) 0.0222(5) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.0157(4) 0.0157(4) 0.0188(6) 0.00784(18) 0.000 0.000
Ba1 0.01899(9) 0.01899(9) 0.00767(9) 0.00950(4) 0.000 0.000
Zr1 0.00436(8) 0.00436(8) 0.00620(12) 0.00218(4) 0.000 0.000
Si1 0.00661(17) 0.00661(17) 0.0073(3) 0.00331(9) 0.000 0.000
O1 0.0154(7) 0.0082(5) 0.0175(6) 0.0043(5) 0.0010(5) 0.0046(4)
O2 0.0287(8) 0.0287(8) 0.0093(8) 0.0144(4) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0057
0 0 -1 0.0057
2 -1 0 0.0175
-2 1 0 0.0188
0 -1 0 0.0175
0 1 0 0.0127
1 -1 0 0.0152
-1 1 0 0.0152
-1 0 0 0.0210
1 0 0 0.0191
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 Na1 Zr1 4_666 1_565 160.48(5) ?
Si1 Na1 Zr1 4_566 1_565 66.579(9) ?
Si1 Na1 Zr1 4_676 1_565 66.579(9) ?
Si1 Na1 Zr1 . 1_565 64.03(2) ?
Si1 Na1 Si1 4_666 . 96.45(3) ?
Si1 Na1 Si1 4_566 4_666 118.756(11) ?
Si1 Na1 Si1 4_566 . 96.45(3) ?
Si1 Na1 Si1 4_676 4_566 118.757(11) ?
Si1 Na1 Si1 4_676 4_666 118.756(11) ?
Si1 Na1 Si1 4_676 . 96.45(3) ?
O1 Na1 Zr1 4_666 1_565 138.23(4) ?
O1 Na1 Zr1 5_556 1_565 137.54(5) ?
O1 Na1 Zr1 4_566 1_565 35.96(3) ?
O1 Na1 Zr1 5_566 1_565 36.43(3) ?
O1 Na1 Zr1 6_556 1_565 86.58(3) ?
O1 Na1 Zr1 6_666 1_565 85.84(4) ?
O1 Na1 Si1 4_566 . 83.70(5) ?
O1 Na1 Si1 6_666 . 83.70(5) ?
O1 Na1 Si1 5_556 4_666 31.10(3) ?
O1 Na1 Si1 5_556 . 83.70(5) ?
O1 Na1 Si1 4_666 . 84.83(4) ?
O1 Na1 Si1 6_556 . 84.83(4) ?
O1 Na1 Si1 6_556 4_666 91.85(3) ?
O1 Na1 Si1 4_666 4_566 148.85(3) ?
O1 Na1 Si1 6_556 4_676 148.85(3) ?
O1 Na1 Si1 5_566 . 84.83(4) ?
O1 Na1 Si1 4_666 4_676 91.85(3) ?
O1 Na1 Si1 5_556 4_676 148.63(3) ?
O1 Na1 Si1 4_566 4_566 31.10(3) ?
O1 Na1 Si1 5_566 4_666 148.85(3) ?
O1 Na1 Si1 6_666 4_566 148.63(3) ?
O1 Na1 Si1 5_566 4_676 30.93(3) ?
O1 Na1 Si1 5_556 4_566 92.26(3) ?
O1 Na1 Si1 4_566 4_676 92.26(3) ?
O1 Na1 Si1 5_566 4_566 91.85(3) ?
O1 Na1 Si1 4_666 4_666 30.93(3) ?
O1 Na1 Si1 6_556 4_566 30.93(3) ?
O1 Na1 Si1 4_566 4_666 148.63(3) ?
O1 Na1 Si1 6_666 4_676 31.10(3) ?
O1 Na1 Si1 6_666 4_666 92.26(3) ?
O1 Na1 O1 5_556 4_666 56.84(6) ?
O1 Na1 O1 6_666 5_566 56.84(6) ?
O1 Na1 O1 4_566 5_556 118.811(19) ?
O1 Na1 O1 4_566 5_566 62.52(6) ?
O1 Na1 O1 6_666 4_666 62.52(6) ?
O1 Na1 O1 6_666 6_556 168.18(9) ?
O1 Na1 O1 6_556 4_666 119.197(12) ?
O1 Na1 O1 5_556 6_556 62.52(6) ?
O1 Na1 O1 4_566 6_556 56.84(6) ?
O1 Na1 O1 5_556 5_566 168.18(9) ?
O1 Na1 O1 4_566 6_666 118.810(18) ?
O1 Na1 O1 5_566 4_666 119.197(13) ?
O1 Na1 O1 5_566 6_556 119.196(13) ?
O1 Na1 O1 6_666 5_556 118.812(19) ?
O1 Na1 O1 4_566 4_666 168.18(9) ?
O2 Na1 Zr1 1_556 1_565 115.97(2) ?
O2 Na1 Si1 1_556 . 180.0 ?
O2 Na1 Si1 1_556 4_566 83.55(3) ?
O2 Na1 Si1 1_556 4_666 83.55(3) ?
O2 Na1 Si1 1_556 4_676 83.55(3) ?
O2 Na1 O1 1_556 6_556 95.17(4) ?
O2 Na1 O1 1_556 4_566 96.30(5) ?
O2 Na1 O1 1_556 6_666 96.30(5) ?
O2 Na1 O1 1_556 5_556 96.30(5) ?
O2 Na1 O1 1_556 5_566 95.17(4) ?
O2 Na1 O1 1_556 4_666 95.17(4) ?
O1 Ba1 O1 . 2 59.43(4) ?
O1 Ba1 O1 4 6 59.43(4) ?
O1 Ba1 O1 . 5 120.57(4) ?
O1 Ba1 O1 . 3 59.43(4) ?
O1 Ba1 O1 4 2 120.57(4) ?
O1 Ba1 O1 2 3 59.43(4) ?
O1 Ba1 O1 5 2 180.00(10) ?
O1 Ba1 O1 5 3 120.57(4) ?
O1 Ba1 O1 4 . 180.0 ?
O1 Ba1 O1 4 3 120.57(4) ?
O1 Ba1 O1 4 5 59.43(4) ?
O1 Ba1 O1 . 6 120.57(4) ?
O1 Ba1 O1 6 3 180.00(10) ?
O1 Ba1 O1 2 6 120.57(4) ?
O1 Ba1 O1 5 6 59.43(4) ?
O1 Ba1 O2 2 4_665 127.30(5) ?
O1 Ba1 O2 2 4_565 80.82(4) ?
O1 Ba1 O2 5 4_665 52.70(5) ?
O1 Ba1 O2 3 . 99.18(4) ?
O1 Ba1 O2 6 4 99.18(4) ?
O1 Ba1 O2 . 4_665 80.82(4) ?
O1 Ba1 O2 4 1_445 80.82(4) ?
O1 Ba1 O2 3 4_665 71.30(5) ?
O1 Ba1 O2 5 4 108.70(5) ?
O1 Ba1 O2 2 4 71.30(5) ?
O1 Ba1 O2 4 4_665 99.18(4) ?
O1 Ba1 O2 . 1_445 99.18(4) ?
O1 Ba1 O2 6 4_665 108.70(5) ?
O1 Ba1 O2 5 . 71.30(5) ?
O1 Ba1 O2 5 1_445 127.30(5) ?
O1 Ba1 O2 2 1_445 52.70(5) ?
O1 Ba1 O2 6 . 80.82(4) ?
O1 Ba1 O2 . 4 127.30(5) ?
O1 Ba1 O2 2 1_545 99.18(4) ?
O1 Ba1 O2 3 1_445 108.70(5) ?
O1 Ba1 O2 6 1_545 127.30(5) ?
O1 Ba1 O2 3 4 80.82(4) ?
O1 Ba1 O2 3 1_545 52.70(5) ?
O1 Ba1 O2 3 4_565 127.30(5) ?
O1 Ba1 O2 4 . 127.30(5) ?
O1 Ba1 O2 . . 52.70(5) ?
O1 Ba1 O2 4 4_565 108.70(5) ?
O1 Ba1 O2 4 1_545 71.30(5) ?
O1 Ba1 O2 . 4_565 71.30(5) ?
O1 Ba1 O2 2 . 108.70(5) ?
O1 Ba1 O2 5 4_565 99.18(4) ?
O1 Ba1 O2 . 1_545 108.70(5) ?
O1 Ba1 O2 6 4_565 52.70(5) ?
O1 Ba1 O2 4 4 52.70(5) ?
O1 Ba1 O2 5 1_545 80.82(4) ?
O1 Ba1 O2 6 1_445 71.30(5) ?
O2 Ba1 O2 4_565 4_665 119.741(7) ?
O2 Ba1 O2 4_565 1_445 60.259(7) ?
O2 Ba1 O2 1_545 4 60.259(7) ?
O2 Ba1 O2 4_565 4 119.741(7) ?
O2 Ba1 O2 . 1_445 119.740(7) ?
O2 Ba1 O2 4 1_445 60.260(7) ?
O2 Ba1 O2 4 4_665 119.740(7) ?
O2 Ba1 O2 1_545 4_665 60.259(7) ?
O2 Ba1 O2 . 4 180.0 ?
O2 Ba1 O2 1_545 1_445 119.741(7) ?
O2 Ba1 O2 4_565 . 60.259(7) ?
O2 Ba1 O2 . 4_665 60.260(7) ?
O2 Ba1 O2 1_545 . 119.741(7) ?
O2 Ba1 O2 4_565 1_545 180.00(8) ?
O2 Ba1 O2 4_665 1_445 180.00(8) ?
Na1 Zr1 Na1 4_566 1_445 77.74(2) ?
Na1 Zr1 Na1 . 1_445 102.26(2) ?
Na1 Zr1 Na1 1_545 . 102.26(2) ?
Na1 Zr1 Na1 4_566 4_556 102.26(2) ?
Na1 Zr1 Na1 4_556 1_445 77.74(2) ?
Na1 Zr1 Na1 . 4_666 77.74(2) ?
Na1 Zr1 Na1 . 4_556 180.0 ?
Na1 Zr1 Na1 4_666 1_445 180.0 ?
Na1 Zr1 Na1 4_566 4_666 102.26(2) ?
Na1 Zr1 Na1 1_545 4_566 180.0 ?
Na1 Zr1 Na1 4_556 4_666 102.26(2) ?
Na1 Zr1 Na1 1_545 4_556 77.74(2) ?
Na1 Zr1 Na1 4_566 . 77.74(2) ?
Na1 Zr1 Na1 1_545 1_445 102.26(2) ?
Na1 Zr1 Na1 1_545 4_666 77.74(2) ?
O1 Zr1 Na1 . 1_545 135.97(4) ?
O1 Zr1 Na1 5_556 1_545 58.86(4) ?
O1 Zr1 Na1 4_556 1_445 58.86(4) ?
O1 Zr1 Na1 5_556 4_666 63.77(5) ?
O1 Zr1 Na1 3 1_445 135.97(4) ?
O1 Zr1 Na1 4_556 . 116.23(5) ?
O1 Zr1 Na1 6_556 1_445 44.03(4) ?
O1 Zr1 Na1 6_556 1_545 116.23(5) ?
O1 Zr1 Na1 6_556 4_666 135.97(4) ?
O1 Zr1 Na1 3 4_666 44.03(4) ?
O1 Zr1 Na1 2 1_545 121.14(4) ?
O1 Zr1 Na1 3 1_545 63.77(5) ?
O1 Zr1 Na1 2 4_566 58.86(4) ?
O1 Zr1 Na1 . 4_566 44.03(4) ?
O1 Zr1 Na1 4_556 1_545 44.03(4) ?
O1 Zr1 Na1 3 . 121.14(4) ?
O1 Zr1 Na1 6_556 4_566 63.77(5) ?
O1 Zr1 Na1 . 4_666 58.86(4) ?
O1 Zr1 Na1 . 4_556 116.23(5) ?
O1 Zr1 Na1 4_556 4_566 135.97(4) ?
O1 Zr1 Na1 6_556 4_556 121.14(4) ?
O1 Zr1 Na1 3 4_566 116.23(5) ?
O1 Zr1 Na1 3 4_556 58.86(4) ?
O1 Zr1 Na1 5_556 1_445 116.23(5) ?
O1 Zr1 Na1 5_556 4_566 121.14(4) ?
O1 Zr1 Na1 . 1_445 121.14(4) ?
O1 Zr1 Na1 4_556 4_556 63.77(5) ?
O1 Zr1 Na1 2 1_445 63.77(5) ?
O1 Zr1 Na1 5_556 . 44.03(4) ?
O1 Zr1 Na1 4_556 4_666 121.14(4) ?
O1 Zr1 Na1 2 . 135.97(4) ?
O1 Zr1 Na1 5_556 4_556 135.97(4) ?
O1 Zr1 Na1 6_556 . 58.86(4) ?
O1 Zr1 Na1 2 4_666 116.23(5) ?
O1 Zr1 Na1 2 4_556 44.03(4) ?
O1 Zr1 Na1 . . 63.77(5) ?
O1 Zr1 O1 4_556 3 92.75(6) ?
O1 Zr1 O1 2 . 87.25(6) ?
O1 Zr1 O1 4_556 2 92.75(6) ?
O1 Zr1 O1 4_556 . 180.0 ?
O1 Zr1 O1 4_556 5_556 87.25(6) ?
O1 Zr1 O1 2 6_556 92.75(6) ?
O1 Zr1 O1 . 3 87.25(6) ?
O1 Zr1 O1 5_556 3 92.75(6) ?
O1 Zr1 O1 5_556 6_556 87.25(6) ?
O1 Zr1 O1 4_556 6_556 87.25(6) ?
O1 Zr1 O1 . 6_556 92.75(6) ?
O1 Zr1 O1 2 3 87.25(6) ?
O1 Zr1 O1 5_556 . 92.75(6) ?
O1 Zr1 O1 5_556 2 180.0 ?
O1 Zr1 O1 6_556 3 180.0 ?
Na1 Si1 Na1 4_666 . 83.55(3) ?
Na1 Si1 Na1 4_676 4_666 118.756(11) ?
Na1 Si1 Na1 4_676 . 83.55(3) ?
Na1 Si1 Na1 4_566 . 83.55(3) ?
Na1 Si1 Na1 4_566 4_666 118.756(11) ?
Na1 Si1 Na1 4_676 4_566 118.757(11) ?
Na1 Si1 Ba1 4_676 1_565 67.716(15) ?
Na1 Si1 Ba1 4_566 . 67.715(15) ?
Na1 Si1 Ba1 4_676 . 157.30(3) ?
Na1 Si1 Ba1 4_566 1_665 157.30(3) ?
Na1 Si1 Ba1 4_566 1_565 67.716(15) ?
Na1 Si1 Ba1 . . 119.151(10) ?
Na1 Si1 Ba1 4_666 1_665 67.715(15) ?
Na1 Si1 Ba1 4_666 1_565 157.30(3) ?
Na1 Si1 Ba1 4_666 . 67.715(15) ?
Na1 Si1 Ba1 . 1_665 119.151(10) ?
Na1 Si1 Ba1 4_676 1_665 67.715(15) ?
Na1 Si1 Ba1 . 1_565 119.151(10) ?
Ba1 Si1 Ba1 . 1_665 98.284(12) ?
Ba1 Si1 Ba1 1_565 . 98.284(12) ?
Ba1 Si1 Ba1 1_565 1_665 98.284(12) ?
O1 Si1 Na1 2_665 4_666 50.51(5) ?
O1 Si1 Na1 . 4_666 69.25(5) ?
O1 Si1 Na1 3_565 4_666 149.59(7) ?
O1 Si1 Na1 3_565 4_566 69.25(5) ?
O1 Si1 Na1 3_565 4_676 50.51(5) ?
O1 Si1 Na1 . . 67.72(6) ?
O1 Si1 Na1 2_665 . 67.72(6) ?
O1 Si1 Na1 2_665 4_676 69.25(5) ?
O1 Si1 Na1 . 4_676 149.59(7) ?
O1 Si1 Na1 . 4_566 50.51(5) ?
O1 Si1 Na1 2_665 4_566 149.59(7) ?
O1 Si1 Na1 3_565 . 67.72(6) ?
O1 Si1 Ba1 . 1_665 134.92(5) ?
O1 Si1 Ba1 . 1_565 117.30(5) ?
O1 Si1 Ba1 . . 52.35(6) ?
O1 Si1 Ba1 3_565 1_565 52.36(6) ?
O1 Si1 Ba1 2_665 . 117.30(5) ?
O1 Si1 Ba1 3_565 1_665 117.30(5) ?
O1 Si1 Ba1 3_565 . 134.92(5) ?
O1 Si1 Ba1 2_665 1_665 52.35(6) ?
O1 Si1 Ba1 2_665 1_565 134.92(5) ?
O1 Si1 O1 3_565 . 106.53(6) ?
O1 Si1 O1 . 2_665 106.53(6) ?
O1 Si1 O1 3_565 2_665 106.53(6) ?
O2 Si1 Na1 . . 180.0 ?
O2 Si1 Na1 . 4_676 96.45(3) ?
O2 Si1 Na1 . 4_566 96.45(3) ?
O2 Si1 Na1 . 4_666 96.45(3) ?
O2 Si1 Ba1 . . 60.849(10) ?
O2 Si1 Ba1 . 1_665 60.849(10) ?
O2 Si1 Ba1 . 1_565 60.849(10) ?
O2 Si1 O1 . . 112.28(6) ?
O2 Si1 O1 . 3_565 112.28(6) ?
O2 Si1 O1 . 2_665 112.28(6) ?
Na1 O1 Na1 4_566 4_666 168.17(9) ?
Na1 O1 Ba1 4_566 . 89.26(5) ?
Ba1 O1 Na1 . 4_666 79.67(4) ?
Zr1 O1 Na1 . 4_566 100.01(6) ?
Zr1 O1 Na1 . 4_666 84.71(5) ?
Zr1 O1 Ba1 . . 92.27(5) ?
Si1 O1 Na1 . 4_666 79.82(5) ?
Si1 O1 Na1 . 4_566 98.38(6) ?
Si1 O1 Ba1 . . 100.86(7) ?
Si1 O1 Zr1 . . 157.49(9) ?
Na1 O2 Ba1 1_554 1_665 87.07(4) ?
Na1 O2 Ba1 1_554 . 87.07(4) ?
Na1 O2 Ba1 1_554 1_565 87.07(4) ?
Ba1 O2 Ba1 . 1_665 119.741(7) ?
Ba1 O2 Ba1 1_565 . 119.741(7) ?
Ba1 O2 Ba1 1_565 1_665 119.741(7) ?
Si1 O2 Na1 . 1_554 180.0 ?
Si1 O2 Ba1 . 1_565 92.93(4) ?
Si1 O2 Ba1 . 1_665 92.93(4) ?
Si1 O2 Ba1 . . 92.93(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 Zr1 1_565 3.4657(6) ?
Na1 Si1 4_676 3.1356(2) ?
Na1 Si1 4_666 3.1356(2) ?
Na1 Si1 . 3.3875(15) ?
Na1 Si1 4_566 3.1356(2) ?
Na1 O1 6_556 2.9791(15) yes
Na1 O1 6_666 2.4461(15) yes
Na1 O1 4_566 2.4461(14) ?
Na1 O1 5_556 2.4461(14) ?
Na1 O1 5_566 2.9791(15) ?
Na1 O1 4_666 2.9791(15) ?
Na1 O1 . 3.1545(19) yes
Na1 O1 3_565 3.1545(19) ?
Na1 O1 2_665 3.1545(19) ?
Na1 O2 1_556 2.250(3) yes
Ba1 O1 3 2.8764(15) yes
Ba1 O1 4 2.8763(15) ?
Ba1 O1 2 2.8763(15) ?
Ba1 O1 6 2.8764(15) ?
Ba1 O1 5 2.8763(15) ?
Ba1 O1 . 2.8763(15) ?
Ba1 O2 4_565 3.11979(18) ?
Ba1 O2 . 3.11981(18) yes
Ba1 O2 1_545 3.11979(18) ?
Ba1 O2 4_665 3.11982(18) ?
Ba1 O2 4 3.11982(18) ?
Ba1 O2 1_445 3.11982(18) ?
Zr1 O1 4_556 2.0666(13) ?
Zr1 O1 5_556 2.0666(14) ?
Zr1 O1 . 2.0667(13) yes
Zr1 O1 6_556 2.0667(13) ?
Zr1 O1 2 2.0666(14) ?
Zr1 O1 3 2.0667(13) ?
Si1 O1 2_665 1.6373(13) ?
Si1 O1 3_565 1.6373(13) ?
Si1 O1 . 1.6373(13) yes
Si1 O2 . 1.578(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Na1 Si1 O1 Na1 4_676 . . 4_566 80.07(11) ?
Na1 Si1 O1 Na1 . . . 4_566 100.39(6) ?
Na1 Si1 O1 Na1 4_666 . . 4_566 -168.16(9) ?
Na1 Si1 O1 Na1 . . . 4_666 -91.46(4) ?
Na1 Si1 O1 Na1 4_566 . . 4_666 168.16(9) ?
Na1 Si1 O1 Na1 4_676 . . 4_666 -111.77(9) ?
Na1 Si1 O1 Ba1 . . . . -168.75(6) ?
Na1 Si1 O1 Ba1 4_566 . . . 90.86(7) ?
Na1 Si1 O1 Ba1 4_666 . . . -77.30(5) ?
Na1 Si1 O1 Ba1 4_676 . . . 170.93(5) ?
Na1 Si1 O1 Zr1 4_666 . . . 47.3(2) ?
Na1 Si1 O1 Zr1 . . . . -44.1(2) ?
Na1 Si1 O1 Zr1 4_676 . . . -64.5(3) ?
Na1 Si1 O1 Zr1 4_566 . . . -144.5(3) ?
Na1 Si1 O2 Ba1 4_566 . . . -60.0 ?
Na1 Si1 O2 Ba1 4_666 . . 1_565 180.0 ?
Na1 Si1 O2 Ba1 4_676 . . . 180.0 ?
Na1 Si1 O2 Ba1 4_676 . . 1_665 60.0 ?
Na1 Si1 O2 Ba1 4_566 . . 1_665 180.000000 ?
Na1 Si1 O2 Ba1 4_666 . . 1_665 -60.0 ?
Na1 Si1 O2 Ba1 4_566 . . 1_565 60.0 ?
Na1 Si1 O2 Ba1 4_666 . . . 60.0 ?
Na1 Si1 O2 Ba1 4_676 . . 1_565 -60.000000 ?
Ba1 Si1 O1 Na1 . . . 4_566 -90.86(7) ?
Ba1 Si1 O1 Na1 1_665 . . 4_666 18.11(8) ?
Ba1 Si1 O1 Na1 1_565 . . 4_566 -12.01(8) ?
Ba1 Si1 O1 Na1 . . . 4_666 77.30(5) ?
Ba1 Si1 O1 Na1 1_565 . . 4_666 156.15(4) ?
Ba1 Si1 O1 Na1 1_665 . . 4_566 -150.05(5) ?
Ba1 Si1 O1 Ba1 1_565 . . . 78.85(6) ?
Ba1 Si1 O1 Ba1 1_665 . . . -59.19(9) ?
Ba1 Si1 O1 Zr1 1_565 . . . -156.5(2) ?
Ba1 Si1 O1 Zr1 . . . . 124.6(3) ?
Ba1 Si1 O1 Zr1 1_665 . . . 65.4(3) ?
Ba1 Si1 O2 Ba1 . . . 1_665 -120.0 ?
Ba1 Si1 O2 Ba1 1_565 . . . -120.000000 ?
Ba1 Si1 O2 Ba1 1_665 . . . 120.0 ?
Ba1 Si1 O2 Ba1 1_565 . . 1_665 120.000000 ?
Ba1 Si1 O2 Ba1 1_665 . . 1_565 -120.0 ?
Ba1 Si1 O2 Ba1 . . . 1_565 120.0 ?
O1 Si1 O1 Na1 3_565 . . 4_666 -148.17(6) ?
O1 Si1 O1 Na1 2_665 . . 4_666 -34.74(9) ?
O1 Si1 O1 Na1 3_565 . . 4_566 43.67(12) ?
O1 Si1 O1 Na1 2_665 . . 4_566 157.10(5) ?
O1 Si1 O1 Ba1 3_565 . . . 134.53(8) ?
O1 Si1 O1 Ba1 2_665 . . . -112.04(9) ?
O1 Si1 O1 Zr1 3_565 . . . -100.85(18) ?
O1 Si1 O1 Zr1 2_665 . . . 12.6(3) ?
O1 Si1 O2 Ba1 3_565 . . 1_665 109.82(5) ?
O1 Si1 O2 Ba1 2_665 . . . 109.81(5) ?
O1 Si1 O2 Ba1 . . . . -10.18(5) ?
O1 Si1 O2 Ba1 3_565 . . 1_565 -10.18(5) ?
O1 Si1 O2 Ba1 2_665 . . 1_665 -10.19(5) ?
O1 Si1 O2 Ba1 2_665 . . 1_565 -130.19(5) ?
O1 Si1 O2 Ba1 . . . 1_565 109.82(5) ?
O1 Si1 O2 Ba1 3_565 . . . -130.18(5) ?
O1 Si1 O2 Ba1 . . . 1_665 -130.18(5) ?
O2 Si1 O1 Na1 . . . 4_566 -79.61(6) ?
O2 Si1 O1 Na1 . . . 4_666 88.54(4) ?
O2 Si1 O1 Ba1 . . . . 11.25(6) ?
O2 Si1 O1 Zr1 . . . . 135.9(2) ?