#------------------------------------------------------------------------------ #$Date: 2024-01-02 03:22:53 +0100 (Tue, 02 Jan 2024) $ #$Revision: 288598 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022996.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_2022996 loop_ _publ_author_name 'Yadav, Sweta' 'Prakash, Jai' _publ_section_title ; Synthesis and crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5 ; _journal_coeditor_code YD3036 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C Structural Chemistry' _journal_paper_doi 10.1107/S2053229623011099 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'Ba2 Y0.87 Mn1.71 Te5' _chemical_formula_moiety 'Ba2 Mn1.71 Te5 Y0.87' _chemical_formula_sum 'Ba2 Mn1.71 Te5 Y0.87' _chemical_formula_weight 1083.70 _chemical_name_systematic ; Barium yttrium manganese telluride ; _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _cell_angle_alpha 90 _cell_angle_beta 116.956(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 15.1466(8) _cell_length_b 4.5782(3) _cell_length_c 10.6060(7) _cell_measurement_reflns_used 4596 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 34.99 _cell_measurement_theta_min 3.02 _cell_volume 655.56(7) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; CrystalMaker (Palmer, 2014) ; _computing_publication_material ; STRUCTURE TIDY (Gelato & Parth\'e, 1987) ; _computing_structure_refinement ; SHELXL2017 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008a) ; _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.918 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0513 _diffrn_reflns_av_unetI/netI 0.0379 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 9408 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 35.410 _diffrn_reflns_theta_min 2.154 _diffrn_source 'fine focused sealed tube' _exptl_absorpt_coefficient_mu 22.177 _exptl_absorpt_correction_T_max 0.4370 _exptl_absorpt_correction_T_min 0.2182 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 5.490 _exptl_crystal_density_method none _exptl_crystal_description 'irregular block' _exptl_crystal_F_000 897 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _refine_diff_density_max 2.169 _refine_diff_density_min -2.343 _refine_ls_extinction_coef 0.00144(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2017 (Sheldrick, 2015) ; _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 36 _refine_ls_number_reflns 1509 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0418 _refine_ls_R_factor_gt 0.0260 _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/[\s^2^(Fo^2^)+(0.0062P)^2^+3.9559P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.0484 _reflns_number_gt 1232 _reflns_number_total 1509 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yd3036sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 2022996 _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_hkl_file ; 2 0 0 39.3329 2.57197 3 -2 0 0 40.5976 4.62071 2 2 0 0 42.5414 4.55076 2 2 0 0 42.7163 2.75808 1 2 0 0 40.1034 2.35875 1 -2 0 0 37.3648 2.62133 1 -2 0 0 45.1461 2.33541 1 4 0 0 1251.29 69.4408 2 -4 0 0 1359.62 63.6307 1 4 0 0 1344.57 63.6607 3 4 0 0 1352.53 64.4701 1 -4 0 0 1341.18 69.5831 2 4 0 0 1348.75 63.1287 1 6 0 0 3056.07 147.659 1 6 0 0 3154.29 146.540 1 6 0 0 3213.79 157.385 2 -6 0 0 3137.02 145.760 1 6 0 0 2989.38 147.166 3 -6 0 0 3180.19 156.550 2 -6 0 0 3117.58 146.886 1 8 0 0 35.2884 3.76987 1 8 0 0 45.4431 11.7150 2 8 0 0 36.0937 4.21864 3 -8 0 0 38.2972 10.9837 2 8 0 0 33.2829 4.95659 1 -8 0 0 35.6150 2.74543 1 -8 0 0 36.9357 3.86420 1 -10 0 0 30.3833 2.62785 1 -10 0 0 30.4640 12.3367 2 10 0 0 30.1884 4.58772 1 10 0 0 48.7381 14.2686 2 10 0 0 32.9254 5.68825 1 -10 0 0 29.4156 4.01180 1 12 0 0 879.532 62.6333 2 -12 0 0 824.768 41.7474 1 -12 0 0 863.920 40.8329 1 -14 0 0 83.3427 4.96959 1 14 0 0 74.4525 21.3088 2 14 0 0 95.1749 10.4214 1 -14 0 0 84.3797 5.50521 1 16 0 0 95.6832 13.2685 1 16 0 0 46.8638 20.9951 2 18 0 0 847.351 49.1480 1 18 0 0 729.402 69.8561 2 20 0 0 -13.772 26.0612 2 20 0 0 -10.328 11.2940 1 1 -1 0 106.943 9.92802 1 -1 -1 0 106.032 8.09466 1 -1 -1 0 103.318 5.58559 4 1 -1 0 105.051 5.77778 1 -1 -1 0 100.602 5.74676 3 1 -1 0 121.522 5.72567 4 -1 -1 0 94.9941 5.62303 1 1 1 0 99.3923 8.41618 1 -1 1 0 102.879 10.4594 2 -1 1 0 91.7071 9.34667 1 1 1 0 96.5123 5.58906 4 1 1 0 102.323 6.24172 3 1 1 0 108.717 5.91634 1 -1 1 0 105.055 5.80718 1 3 -1 0 3082.87 141.170 1 -3 -1 0 3065.38 140.645 4 -3 -1 0 2815.42 140.903 1 -3 -1 0 2881.42 141.832 1 3 -1 0 3049.65 140.724 4 -3 -1 0 2999.59 140.848 3 3 -1 0 2916.50 147.646 2 3 -1 0 3348.17 145.414 1 -3 1 0 3421.88 150.079 2 3 1 0 2726.86 150.704 2 -3 1 0 2955.92 144.566 1 3 1 0 3047.73 140.804 4 3 1 0 2897.65 140.979 3 -3 1 0 3059.15 140.824 4 3 1 0 3037.90 141.660 1 -3 1 0 2930.71 141.052 1 5 -1 0 2469.44 129.336 2 -5 -1 0 2587.30 133.646 2 -5 -1 0 2522.30 120.502 1 5 -1 0 2601.47 120.017 4 -5 -1 0 2627.45 119.902 4 -5 -1 0 2549.43 120.628 1 5 -1 0 2676.87 124.517 1 5 -1 0 2426.57 120.809 1 -5 -1 0 2644.27 120.874 3 -5 1 0 2536.04 120.584 1 -5 1 0 2742.57 123.699 1 5 1 0 2561.80 120.992 3 5 1 0 2505.53 121.937 1 5 1 0 2596.84 122.188 1 5 1 0 2466.85 133.616 2 5 1 0 2481.36 120.077 4 -5 1 0 2605.72 128.611 2 -5 1 0 2592.55 120.150 4 7 -1 0 346.598 20.2809 1 -7 -1 0 335.976 16.0916 1 7 -1 0 319.091 26.2887 2 -7 -1 0 301.830 28.0557 2 -7 -1 0 320.738 15.3803 4 7 -1 0 330.970 15.5587 4 -7 -1 0 319.240 16.7613 1 7 -1 0 332.358 17.1181 1 -7 1 0 339.205 25.5383 2 7 1 0 335.178 18.3911 1 -7 1 0 302.469 18.5592 1 7 1 0 303.784 17.9013 1 -7 1 0 305.129 15.7453 4 7 1 0 298.918 28.6160 2 -7 1 0 328.384 16.3896 1 7 1 0 307.404 17.2356 3 7 1 0 265.069 16.0956 4 9 -1 0 3062.62 139.572 4 9 -1 0 3036.64 157.064 2 9 -1 0 2851.97 141.891 1 -9 -1 0 2976.21 140.045 1 -9 -1 0 3506.86 173.848 2 9 -1 0 3111.67 145.883 1 -9 1 0 2917.27 140.662 1 9 1 0 2847.42 160.568 2 9 1 0 3001.38 143.538 1 9 1 0 2998.17 143.200 1 9 1 0 3006.64 139.770 4 -9 1 0 2892.65 143.142 1 -9 1 0 2896.86 140.104 4 -9 1 0 2949.70 154.146 2 -11 -1 0 252.436 12.7623 1 -11 -1 0 251.103 13.0874 1 11 -1 0 215.199 25.7997 2 11 -1 0 278.118 19.0057 1 11 1 0 252.892 16.8988 1 11 1 0 269.557 31.2503 2 -11 1 0 252.595 15.9214 1 -11 1 0 266.393 13.7640 1 11 1 0 228.764 16.5962 1 13 -1 0 344.182 35.0170 2 13 -1 0 422.556 26.8227 1 13 1 0 384.566 23.7891 1 13 1 0 340.075 38.7322 2 -13 1 0 374.195 21.7531 1 -13 1 0 382.391 19.7003 1 15 -1 0 539.923 34.3314 1 15 -1 0 536.768 48.5986 2 15 1 0 456.568 49.4680 2 -15 1 0 500.299 27.0106 1 15 1 0 517.790 31.0798 1 -15 1 0 503.706 25.5089 1 17 -1 0 32.5773 10.4522 1 17 -1 0 43.1765 22.0585 2 17 1 0 21.8516 20.9931 2 17 1 0 35.3667 8.94780 1 19 -1 0 19.5478 23.3113 2 19 -1 0 -0.3247 11.7883 1 19 1 0 -32.738 33.8991 2 19 1 0 6.26889 9.19729 1 21 -1 0 20.8156 18.0099 1 21 1 0 15.7416 14.4378 1 0 -2 0 9999.99 464.239 1 0 -2 0 9477.96 457.317 3 -2 -2 0 14.6362 2.22470 1 2 -2 0 13.2000 6.32325 1 -2 -2 0 12.2700 1.88879 4 2 -2 0 10.2965 1.87924 4 2 -2 0 14.6325 2.32728 1 -2 -2 0 15.1002 4.97607 1 -2 2 0 15.4105 2.48382 1 2 2 0 11.2075 1.94329 4 2 2 0 8.68752 5.56751 1 2 2 0 26.2608 4.52390 3 2 2 0 13.2494 2.62319 1 -2 2 0 16.7829 2.33773 4 -2 2 0 8.44776 7.18131 2 -2 2 0 7.67253 5.58579 1 -4 -2 0 846.735 40.3653 3 4 -2 0 865.742 53.5868 2 -4 -2 0 857.732 40.5406 4 4 -2 0 860.656 40.6479 4 -4 -2 0 842.301 43.4093 1 -4 -2 0 849.385 40.7047 1 4 -2 0 780.729 48.4597 1 4 2 0 829.933 46.2694 1 4 2 0 842.561 42.2495 1 -4 2 0 865.307 41.2837 1 -4 2 0 684.493 46.8436 1 4 2 0 804.196 41.0263 3 4 2 0 849.035 57.2231 2 -4 2 0 825.935 49.9677 2 4 2 0 873.726 40.9395 4 -4 2 0 882.209 40.9338 4 -6 -2 0 2160.11 103.464 4 6 -2 0 2079.12 104.668 1 6 -2 0 2414.53 103.850 4 -6 -2 0 2094.90 103.629 1 6 -2 0 2443.60 113.115 1 -6 -2 0 2200.97 103.866 3 6 -2 0 2221.02 118.407 2 -6 -2 0 2412.38 105.351 1 6 2 0 2090.86 123.226 2 -6 2 0 2125.65 114.636 2 6 2 0 2157.34 106.314 1 6 2 0 2061.54 108.620 1 -6 2 0 1958.52 109.899 1 -6 2 0 2162.89 103.914 4 6 2 0 2196.93 104.515 3 -6 2 0 2302.77 104.536 1 6 2 0 2219.62 104.018 4 8 -2 0 24.0602 8.98331 2 8 -2 0 25.9679 3.00447 4 -8 -2 0 23.5751 3.09312 1 8 -2 0 14.3552 5.65283 1 -8 -2 0 24.3387 2.97803 1 -8 -2 0 24.1354 2.50606 4 8 2 0 -2.0304 7.86113 2 -8 2 0 32.8520 12.0891 2 8 2 0 22.7170 5.04169 1 8 2 0 36.5305 7.40795 1 -8 2 0 26.1019 3.16547 4 -8 2 0 19.8771 6.90857 1 8 2 0 29.4501 3.49803 4 -8 2 0 25.3642 3.62044 1 8 2 0 24.1037 4.00568 3 -10 -2 0 16.5026 2.34238 1 -10 -2 0 21.9581 2.59761 1 10 -2 0 17.6751 10.2249 2 10 -2 0 19.4478 2.66654 4 -10 -2 0 22.3192 2.55657 4 -10 2 0 23.0898 3.21222 4 10 2 0 20.8197 13.8011 2 10 2 0 19.3525 5.21297 1 10 2 0 19.1197 3.18167 4 -10 2 0 21.5807 5.74887 1 -10 2 0 22.3642 3.44978 1 10 2 0 16.4144 3.90043 3 -12 -2 0 668.243 32.2925 4 -12 -2 0 634.993 31.7644 1 12 -2 0 690.099 32.8267 4 -12 -2 0 675.289 31.7442 1 12 -2 0 691.846 53.3325 2 12 2 0 667.723 58.4020 2 -12 2 0 542.332 36.8625 1 12 2 0 688.180 33.3753 4 12 2 0 725.182 38.0434 1 -12 2 0 705.060 34.1378 1 -12 2 0 680.418 33.2773 4 14 -2 0 42.9981 18.6500 2 14 2 0 75.1718 10.7697 1 14 2 0 99.8847 28.6448 2 -14 2 0 69.3439 6.11837 1 -14 2 0 52.9181 9.46507 1 16 -2 0 84.7625 26.8384 2 16 2 0 80.4726 11.3920 1 -16 2 0 65.8372 6.35932 1 16 2 0 40.0462 21.8324 2 18 -2 0 629.634 59.3656 2 18 -2 0 677.578 47.4840 1 18 2 0 528.944 89.3340 2 18 2 0 612.561 38.8223 1 20 -2 0 -17.778 28.4430 2 20 -2 0 -1.2228 17.3232 1 20 2 0 4.01886 11.4092 1 1 -3 0 31.2436 3.94080 4 -1 -3 0 37.2837 4.21876 4 -1 -3 0 31.7874 5.09906 3 -1 -3 0 22.2782 8.79992 1 -1 -3 0 41.6560 4.00909 1 1 -3 0 28.9922 7.38808 3 1 -3 0 28.5717 3.91516 1 1 -3 0 33.2019 11.4471 1 -1 3 0 52.1307 18.7037 2 1 3 0 28.9638 4.49928 1 1 3 0 21.4389 3.86291 4 -1 3 0 37.7463 12.8149 1 -1 3 0 32.7181 4.91342 4 -1 3 0 27.3933 4.57100 1 1 3 0 24.0948 11.4753 1 3 -3 0 1391.60 71.8874 4 -3 -3 0 1497.98 71.9681 4 -3 -3 0 1587.08 79.9741 1 -3 -3 0 1568.34 73.3667 1 -3 -3 0 1514.21 71.5242 3 3 -3 0 1359.76 85.1243 1 -3 3 0 1551.42 73.0856 1 3 3 0 1311.16 82.3926 1 3 3 0 1700.81 74.2912 4 -3 3 0 1428.91 87.2398 2 3 3 0 1463.32 73.7789 1 -5 -3 0 1193.92 61.3471 1 -5 -3 0 1286.90 60.7110 3 -5 -3 0 1272.13 65.8909 1 5 -3 0 1242.23 61.5667 4 5 -3 0 1134.79 73.5907 1 -5 -3 0 1254.23 61.4270 4 5 3 0 1468.07 72.4384 1 5 3 0 1203.68 84.2966 2 -5 3 0 1185.29 62.3680 4 5 3 0 1217.46 63.1934 3 -5 3 0 1364.67 76.2457 2 -5 3 0 1471.18 63.0297 1 -7 -3 0 169.702 10.1316 4 -7 -3 0 204.208 12.8061 1 7 -3 0 151.727 22.4973 1 -7 -3 0 162.947 10.0855 1 7 -3 0 198.082 28.5756 2 -7 -3 0 173.134 9.89122 3 -7 3 0 170.736 10.7924 4 -7 3 0 172.403 11.2239 1 -7 3 0 169.066 25.0820 2 7 3 0 160.417 13.1277 1 7 3 0 169.172 11.4852 3 7 3 0 138.646 28.9166 2 -9 -3 0 1855.41 85.2541 1 -9 -3 0 1745.96 83.9246 1 -9 -3 0 1689.23 84.1596 4 9 -3 0 1795.81 105.875 2 9 -3 0 1755.32 97.8518 1 9 3 0 1546.37 111.620 2 -9 3 0 1827.12 85.3521 4 -9 3 0 1844.61 85.8316 1 9 3 0 1699.84 85.9554 3 9 3 0 1800.10 89.7623 1 11 -3 0 144.974 21.2370 1 -11 -3 0 152.144 8.75481 1 11 -3 0 155.934 28.1624 2 -11 -3 0 157.970 9.10379 1 -11 -3 0 150.568 9.60855 4 -11 3 0 148.171 10.6071 1 11 3 0 151.090 13.9803 1 -11 3 0 179.022 10.8458 4 11 3 0 160.666 11.1219 4 11 3 0 212.864 40.4130 2 11 3 0 134.402 11.7160 3 13 -3 0 220.938 13.7031 4 13 -3 0 225.338 34.0996 2 -13 -3 0 252.444 13.2852 4 13 -3 0 258.387 25.5645 1 -13 3 0 231.704 14.5269 1 13 3 0 214.034 18.0281 1 13 3 0 189.019 38.7500 2 -13 3 0 161.998 16.8361 4 13 3 0 241.327 14.8819 4 15 -3 0 286.906 42.1706 2 15 -3 0 359.050 31.7916 1 15 3 0 303.060 50.5710 2 -15 3 0 342.604 19.9718 1 17 -3 0 -29.705 24.0198 2 17 -3 0 32.7891 15.4202 1 17 3 0 22.8951 29.3463 2 -17 3 0 22.0838 5.65477 1 17 3 0 15.8448 8.77619 1 19 -3 0 -3.1929 33.7866 2 0 -4 0 4360.11 217.455 3 0 -4 0 4606.12 232.905 1 0 4 0 4466.15 215.855 1 0 4 0 4722.56 214.950 4 -2 -4 0 1.88625 2.30892 3 2 -4 0 -13.801 8.53232 1 2 -4 0 0.33928 5.02800 3 -2 -4 0 9.64234 7.05199 1 -2 4 0 -0.6684 2.50216 1 2 4 0 1.39422 2.56672 1 -2 4 0 0.76834 2.10483 4 2 4 0 -1.9240 1.61474 4 4 -4 0 408.414 28.2144 3 -4 -4 0 396.544 28.5552 1 4 -4 0 353.358 34.7841 1 -4 -4 0 379.059 19.4807 3 -4 4 0 389.120 22.3450 1 4 4 0 369.541 23.5912 1 4 4 0 377.963 21.6537 4 4 4 0 349.464 43.3506 2 -4 4 0 361.988 21.3150 4 6 -4 0 1009.76 66.1231 1 -6 -4 0 894.270 53.2796 1 -6 -4 0 982.546 46.8302 3 6 4 0 1041.13 53.4026 1 6 4 0 969.121 78.9466 2 -6 4 0 993.613 50.4066 1 6 4 0 936.259 49.5886 4 -6 4 0 992.684 49.5849 4 -8 -4 0 2.51742 2.92901 1 -8 -4 0 8.56183 4.18290 1 8 -4 0 8.69889 11.0357 1 8 4 0 7.09298 3.12887 4 8 4 0 2.04539 4.20738 1 8 4 0 1.80452 4.88204 3 -8 4 0 2.96507 2.70528 4 8 4 0 1.01844 14.4082 2 -8 4 0 4.84320 3.06105 1 10 -4 0 2.92429 10.9189 1 -10 -4 0 7.61003 4.11594 1 10 4 0 6.97928 3.83905 4 -10 4 0 4.25808 3.04526 4 10 4 0 2.93004 5.82537 3 -10 4 0 7.35443 3.22148 1 10 4 0 15.9024 17.8611 2 10 4 0 -3.5056 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478.397 30.8235 1 -5 5 0 481.915 27.7862 4 5 5 0 444.977 53.2888 2 7 -5 0 86.1043 22.7561 1 7 -5 0 92.6015 17.0029 3 -7 -5 0 83.7172 12.0966 1 -7 5 0 76.4932 10.1998 1 -7 5 0 59.2869 8.54831 4 7 5 0 82.0039 13.5657 1 7 5 0 61.5523 29.5580 2 7 5 0 70.1878 9.17080 4 9 -5 0 756.290 50.4587 3 9 -5 0 848.992 61.1941 1 -9 -5 0 781.197 41.6229 1 9 5 0 743.216 46.9688 1 9 5 0 684.922 74.5659 2 9 5 0 769.260 41.6831 4 -9 5 0 696.335 40.5255 4 -9 5 0 763.134 41.8647 1 -11 -5 0 59.1273 7.10336 1 11 -5 0 66.6198 21.5468 1 11 -5 0 77.9942 18.2608 3 -11 5 0 73.3076 9.87902 4 -11 5 0 71.6785 9.79683 1 11 5 0 71.4933 14.4972 1 11 5 0 35.2183 26.5287 2 11 5 0 78.3103 10.8320 4 13 -5 0 99.1503 25.5608 1 13 5 0 92.6843 15.8373 1 -13 5 0 90.0268 11.8762 1 13 5 0 140.648 14.7176 4 -13 5 0 97.9130 11.4183 4 13 5 0 44.7681 36.7013 2 -15 5 0 119.065 13.6534 1 15 5 0 141.715 21.2157 1 0 -6 0 1486.27 95.1574 1 0 -6 0 1502.01 73.1658 3 0 6 0 1330.74 76.4383 1 0 6 0 1511.27 75.2876 4 2 -6 0 -1.2316 8.55552 3 -2 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2 2 2 3868.24 195.631 1 2 2 2 3945.07 195.412 3 -2 2 -2 4121.78 208.688 2 4 -2 2 650.294 30.8416 4 4 -2 2 609.731 45.4878 2 -4 -2 -2 605.080 32.0908 1 4 -2 2 654.604 32.0724 1 4 -2 2 611.592 31.9778 3 4 -2 2 683.436 39.3510 1 -4 -2 -2 611.851 30.7678 4 -4 -2 -2 627.946 31.8620 3 -4 -2 -2 595.266 33.9280 1 -4 2 -2 537.328 36.5179 1 4 2 2 599.067 31.4472 4 4 2 2 679.507 32.9893 3 -4 2 -2 609.120 31.3536 1 4 2 2 633.661 45.6245 2 4 2 2 632.614 34.1926 1 -4 2 -2 587.683 30.5756 4 4 2 2 661.851 36.9605 1 -6 -2 -2 1109.63 51.5883 4 6 -2 2 1047.78 51.7266 4 -6 -2 -2 1108.65 53.0955 3 -6 -2 -2 1073.52 53.3646 1 6 -2 2 912.591 54.1858 3 -6 -2 -2 1100.78 54.3068 1 6 2 2 1080.44 52.7584 4 -6 2 -2 1156.83 51.7372 4 -6 2 -2 1095.59 67.4153 2 -6 2 -2 1095.11 58.8427 1 6 2 2 1101.51 56.4431 1 6 2 2 1079.59 54.0687 3 -6 2 -2 1126.40 52.7687 1 6 2 2 999.987 70.1962 2 6 2 2 949.117 57.2140 1 8 -2 2 1866.51 91.2990 4 -8 -2 -2 1940.31 93.0545 1 -8 -2 -2 1992.20 90.8249 4 8 -2 2 1929.56 101.199 1 8 -2 2 1905.27 113.679 2 -8 -2 -2 1856.34 94.9416 3 8 2 2 2091.73 92.7472 4 -8 2 -2 1946.47 92.4359 1 8 2 2 1696.92 93.6604 3 8 2 2 1985.62 97.1845 1 8 2 2 1790.97 114.011 2 -8 2 -2 2005.77 91.2379 4 -10 -2 -2 1229.28 58.3923 3 -10 -2 -2 1115.99 57.2527 1 10 -2 2 1275.44 81.9309 2 10 -2 2 1026.53 65.2612 1 -10 -2 -2 1168.33 55.0409 4 -10 2 -2 1191.90 57.2108 1 10 2 2 1116.44 61.9956 1 -10 2 -2 1129.85 55.5570 4 10 2 2 1207.47 83.9161 2 12 -2 2 281.282 25.1366 1 -12 -2 -2 289.447 16.6907 1 12 -2 2 224.785 36.2145 2 12 2 2 214.148 37.4909 2 12 2 2 302.205 22.4012 1 -12 2 -2 301.010 17.0607 1 -12 2 -2 304.342 15.3116 4 14 -2 2 78.3320 16.3149 1 14 -2 2 74.1563 23.7782 2 -14 -2 -2 57.0227 5.08715 1 -14 2 -2 65.0284 6.40775 1 14 2 2 55.3194 24.7115 2 14 2 2 36.5407 13.9208 1 16 -2 2 92.2644 28.4784 2 16 -2 2 42.6850 12.4667 1 16 2 2 39.2824 26.5124 2 16 2 2 38.2260 10.3741 1 -16 2 -2 36.3507 5.57384 1 18 -2 2 -11.694 28.9222 2 18 2 2 -20.650 18.4051 1 19 -3 -2 -16.886 24.0284 2 19 3 -2 34.8233 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34.3912 2 16 2 -13 123.133 13.4944 3 16 2 -13 104.583 12.4107 4 14 -2 -13 -1.0093 9.34441 3 14 -2 -13 26.3073 10.2946 1 14 2 -13 0.96069 4.25724 4 14 2 -13 -6.5377 5.39053 3 14 2 -13 12.1517 5.10211 1 12 -2 -13 26.9533 12.1458 3 12 -2 -13 42.5177 13.2652 1 12 2 -13 33.1345 6.41718 1 12 2 -13 13.8974 4.73073 4 12 2 -13 38.9363 7.61108 3 10 -2 -13 -1.2126 8.71082 1 10 -2 -13 -7.6153 8.82852 3 10 2 -13 1.25671 3.56491 4 10 2 -13 -0.3940 4.62906 3 10 2 -13 12.1417 4.88101 1 8 -2 -13 9.30759 9.69246 3 8 -2 -13 -6.4419 8.62555 1 8 2 -13 10.5820 4.63750 4 8 2 -13 -0.3017 5.25626 3 8 2 -13 3.97792 4.65244 1 -8 2 13 24.5543 8.40247 1 6 -2 -13 81.9041 16.3505 3 -6 -2 13 131.552 20.4628 1 6 -2 -13 119.010 18.5764 1 -6 2 13 147.625 25.5594 2 -6 2 13 124.707 16.6874 1 6 2 -13 119.352 11.9545 3 6 2 -13 126.540 11.3375 4 6 2 -13 126.768 11.9998 1 4 -2 -13 53.4399 13.5416 1 -4 -2 13 53.7293 16.5626 1 4 -2 -13 59.6517 12.5691 3 -4 2 13 75.1903 14.0016 1 -4 2 13 35.5201 20.0175 2 4 2 -13 54.5425 7.98705 4 4 2 -13 50.2015 9.43187 3 4 2 -13 65.0138 9.35783 1 2 -2 -13 90.6085 19.2954 3 -2 -2 13 96.0716 22.6927 1 -2 2 13 64.8745 14.8954 1 -2 2 13 76.6599 24.6772 2 2 2 -13 63.2252 8.53541 4 2 2 -13 64.5111 9.87871 1 2 2 -13 56.5754 10.2049 3 0 -2 13 20.8108 29.4533 2 0 -2 -13 5.13338 8.17733 3 0 -2 -13 7.30111 8.82938 1 0 -2 13 4.72213 17.2747 1 0 2 13 -7.2284 10.2531 1 0 2 -13 2.92577 5.18052 1 0 2 -13 13.7401 5.92310 3 0 2 13 -11.230 22.8074 2 0 2 -13 1.83297 4.46309 4 2 -2 13 62.2856 22.9909 1 -2 2 -13 47.5162 8.29028 4 -2 2 -13 85.6607 13.1115 3 -4 2 -13 5.29073 6.28905 4 19 3 -13 -6.3076 36.2484 2 17 -3 -13 17.6155 15.3836 1 15 -3 -13 38.4581 15.1532 1 15 3 -13 38.9514 7.66534 4 13 -3 -13 67.2126 16.2174 3 13 -3 -13 91.3718 17.8829 1 13 3 -13 89.9895 10.6544 4 11 -3 -13 25.7905 13.2656 1 11 -3 -13 31.6063 14.6220 3 11 3 -13 28.2118 6.16425 4 11 3 -13 38.0082 7.37419 1 9 -3 -13 16.5517 12.8567 1 9 -3 -13 7.86221 10.4545 3 9 3 -13 1.24720 4.09211 4 -9 3 13 10.9835 8.51816 1 9 3 -13 -0.8544 4.98987 3 9 3 -13 -2.2541 4.60068 1 7 -3 -13 334.090 33.0536 3 7 3 -13 313.702 21.6410 1 7 3 -13 345.617 21.5260 3 -7 3 13 337.940 25.6999 1 5 -3 -13 91.8773 18.6537 1 5 -3 -13 36.8700 13.9748 3 -5 -3 13 75.0097 22.2826 1 5 3 -13 59.6475 9.15745 3 5 3 -13 80.3949 10.7148 1 5 3 -13 75.8110 9.43356 4 -5 3 13 83.3720 15.4243 1 3 -3 -13 2.21102 10.4502 1 3 -3 -13 0.51777 9.04063 3 -3 -3 13 -1.2083 19.2603 1 3 3 -13 1.70813 4.02206 4 3 3 -13 5.43531 5.13564 1 -3 3 13 17.4696 11.4785 1 3 3 -13 -8.1912 5.67418 3 -3 3 13 -29.158 22.7234 2 -1 -3 13 -9.2296 20.8418 1 -1 3 13 -26.118 24.1805 2 1 3 -13 3.72829 4.48477 4 -1 3 13 -0.1920 11.0137 1 1 -3 13 11.2622 24.6471 1 1 3 13 -22.182 28.0436 2 12 4 -13 20.9661 7.15782 1 10 4 -13 5.33845 6.11864 1 -10 4 13 -3.9877 10.2048 1 8 4 -13 0.67607 6.40812 1 -8 4 13 1.92788 9.57637 1 6 4 -13 67.2542 10.3529 1 -6 4 13 54.2048 13.0610 1 -4 4 13 28.8740 13.2047 1 -2 -4 13 89.6308 39.2991 1 20 0 -14 86.8666 17.3146 3 20 0 -14 95.9829 12.3789 4 18 0 -14 92.0592 11.9186 4 18 0 -14 120.334 17.7215 3 16 0 -14 -3.0472 8.65780 3 16 0 -14 -11.672 7.21264 1 14 0 -14 1.94722 8.04083 3 14 0 -14 4.13643 6.55718 1 14 0 -14 3.99752 4.78997 4 12 0 -14 29.3428 10.7480 3 12 0 -14 24.2039 13.4870 1 12 0 -14 6.70887 5.41829 4 10 0 -14 35.3768 9.04363 1 10 0 -14 55.4998 11.5113 3 10 0 -14 53.2723 8.44872 4 8 0 -14 152.171 15.5034 1 8 0 -14 132.061 13.8560 4 8 0 -14 151.298 16.8903 3 -6 0 14 5.71737 11.0836 1 6 0 -14 -4.5318 5.91807 3 6 0 -14 6.68479 5.16051 4 6 0 -14 0.49929 5.52910 1 -4 0 14 -13.580 11.9434 1 4 0 -14 1.61628 5.88337 1 -4 0 14 33.4567 23.5118 2 4 0 -14 2.93225 5.30260 4 4 0 -14 -0.1567 6.97404 3 2 0 -14 381.729 23.3482 4 -2 0 14 333.844 52.5374 2 2 0 -14 281.599 24.9561 3 -2 0 14 335.527 33.0979 1 2 0 -14 337.611 24.7375 1 0 0 -14 73.7510 15.6928 3 0 0 14 106.146 21.4442 1 0 0 -14 54.1872 13.7481 4 -2 0 -14 28.8609 7.58040 4 19 -1 -14 30.6191 19.9160 3 19 -1 -14 62.7457 10.3305 4 19 1 -14 40.8258 13.1460 3 19 1 -14 31.6959 7.44547 4 17 -1 -14 53.2351 13.7921 3 17 1 -14 55.1022 9.25363 4 17 1 -14 69.8874 13.7679 3 15 -1 -14 -3.4297 9.53482 3 15 1 -14 24.2281 9.36856 3 15 1 -14 21.0784 6.48689 1 13 -1 -14 48.6223 13.3258 3 13 -1 -14 42.3368 10.9497 1 13 1 -14 64.5099 9.57503 4 13 1 -14 42.4634 11.1492 3 13 1 -14 61.8481 9.71787 1 11 -1 -14 89.4872 14.2949 1 11 -1 -14 109.072 19.8631 3 11 1 -14 107.554 14.1623 1 11 1 -14 114.596 11.7080 4 11 1 -14 125.797 14.5518 3 9 -1 -14 29.7519 11.5173 3 9 -1 -14 41.2016 10.6759 1 9 1 -14 43.5495 8.75331 1 9 1 -14 33.8614 7.25281 4 9 1 -14 56.4583 11.8215 3 7 -1 -14 36.0639 10.9640 1 7 -1 -14 44.3994 12.5578 3 -7 -1 14 52.1153 14.0056 1 7 1 -14 47.2988 9.33204 1 7 1 -14 42.9202 7.70834 4 7 1 -14 46.2331 9.42061 3 -7 1 14 50.9417 13.1768 1 5 -1 -14 9.98065 8.88850 1 -5 -1 14 5.75339 13.6221 1 5 -1 -14 6.13615 7.85915 3 -5 1 14 -4.5263 21.4608 2 -5 1 14 6.71391 10.5981 1 5 1 -14 17.6400 6.16132 1 5 1 -14 6.89127 6.33404 3 5 1 -14 5.31429 4.59496 4 3 -1 -14 25.4326 9.89030 3 3 -1 -14 14.0920 9.33118 1 -3 -1 14 28.1292 27.6406 2 -3 1 14 25.1878 25.4170 2 3 1 -14 44.6685 9.60987 3 3 1 -14 31.4576 8.00267 4 -3 1 14 44.2971 14.1035 1 -1 -1 14 23.3249 45.0024 2 1 -1 -14 18.2526 8.61867 1 1 -1 -14 23.2626 9.82970 3 -1 -1 14 21.4460 17.8936 1 1 1 -14 13.3315 5.51062 4 1 1 -14 19.9555 6.99678 1 1 1 -14 16.7293 7.98175 3 -1 1 14 2.90110 26.4093 2 -1 -1 -14 42.1297 9.14104 4 1 -1 14 21.1064 22.5419 1 -1 1 -14 38.4387 7.61747 4 1 1 14 25.7858 31.2639 2 -3 -1 -14 27.4132 9.19041 4 -3 1 -14 20.5556 7.63965 4 16 -2 -14 15.2581 12.8238 1 16 -2 -14 3.25127 11.0556 3 16 2 -14 -0.8078 5.02395 4 14 -2 -14 -18.297 9.64494 1 14 -2 -14 -8.2541 10.4049 3 14 2 -14 -7.1683 8.16942 3 14 2 -14 7.61231 5.83328 1 14 2 -14 11.1203 5.32242 4 12 -2 -14 11.6997 10.9893 3 12 -2 -14 -0.8300 9.58700 1 12 2 -14 19.2643 5.72277 4 12 2 -14 10.1834 7.13051 3 12 2 -14 12.4585 6.26959 1 10 -2 -14 58.5991 15.8875 3 10 -2 -14 72.5165 15.5224 1 10 2 -14 56.3239 8.42826 1 10 2 -14 36.4514 7.61222 4 10 2 -14 63.0698 10.1671 3 8 -2 -14 110.337 20.1668 3 8 -2 -14 88.9896 17.1135 1 8 2 -14 128.422 12.6232 1 -8 2 14 127.494 16.5800 1 8 2 -14 131.225 12.3770 4 8 2 -14 119.629 13.2885 3 6 -2 -14 6.28869 17.5158 1 -6 -2 14 2.17324 30.9878 1 6 -2 -14 5.78658 10.1348 3 6 2 -14 4.04836 4.59341 4 -6 2 14 -2.9450 9.90193 1 6 2 -14 -3.3777 5.79327 3 6 2 -14 6.74989 5.88932 1 4 -2 -14 -4.3847 8.59000 3 4 -2 -14 -12.565 9.27067 1 -4 -2 14 42.0433 18.3890 1 4 2 -14 4.82688 4.97357 4 -4 2 14 -7.5455 10.7167 1 4 2 -14 4.21906 5.51898 1 4 2 -14 -1.6575 5.91698 3 -4 2 14 10.4859 25.4053 2 -2 -2 14 245.463 34.9557 1 -2 2 14 305.655 29.3250 1 2 2 -14 291.246 22.7882 1 -2 2 14 246.756 43.3672 2 2 2 -14 307.217 23.3504 3 2 2 -14 292.184 19.8371 4 0 -2 14 44.7336 24.6451 1 0 2 -14 52.1570 9.04307 4 0 2 14 15.4323 33.0918 2 17 -3 -14 18.0404 17.0351 1 17 3 -14 91.5637 43.6857 2 15 -3 -14 20.5393 14.8529 1 13 -3 -14 28.5332 16.0472 1 13 3 -14 32.2813 8.16240 1 11 -3 -14 61.0154 16.4330 1 11 3 -14 77.2738 10.4720 1 9 -3 -14 36.0695 14.1965 1 -9 3 14 19.3502 11.7742 1 9 3 -14 28.6850 7.39328 1 7 -3 -14 58.0441 16.3018 1 -7 3 14 52.1327 13.2857 1 7 3 -14 59.2011 9.92646 3 5 3 -14 11.1018 7.51117 3 -5 3 14 -7.9862 11.4422 1 5 3 -14 10.1547 6.17179 1 -3 -3 14 -60.018 25.0631 1 -3 3 14 17.8051 13.8320 1 3 3 -14 21.9594 9.65306 3 -1 -3 14 -1.8984 30.2763 1 10 4 -14 27.8431 8.24915 1 -8 4 14 66.8356 16.7754 1 18 0 -15 11.6552 11.0044 3 16 0 -15 1.99987 5.91007 4 16 0 -15 7.14276 12.0646 3 14 0 -15 224.425 19.3230 4 14 0 -15 242.876 20.4956 1 14 0 -15 282.756 25.7835 3 12 0 -15 11.3872 10.0425 3 12 0 -15 14.5425 8.04454 1 12 0 -15 4.56783 5.44455 4 10 0 -15 120.066 15.4244 1 10 0 -15 95.9949 16.0224 3 10 0 -15 113.040 13.7163 4 8 0 -15 7.93648 6.62572 4 8 0 -15 14.6104 7.56588 1 8 0 -15 -1.3704 7.52723 3 6 0 -15 27.6179 10.0459 3 6 0 -15 37.3030 8.04664 4 6 0 -15 40.5401 14.7473 1 4 0 -15 -5.1164 7.92280 3 -4 0 15 -24.164 27.3438 2 4 0 -15 -0.9853 5.98539 4 -4 0 15 4.65154 14.9669 1 4 0 -15 -12.386 6.73990 1 -2 0 15 84.6102 42.4320 2 -2 0 15 16.5794 19.7605 1 2 0 -15 12.4917 7.38951 4 17 1 -15 41.2032 13.3039 3 15 -1 -15 69.1803 15.9285 3 15 -1 -15 80.1930 14.0813 1 15 1 -15 74.5794 12.2878 4 15 1 -15 77.8390 14.1766 3 13 -1 -15 10.3879 9.60467 1 13 -1 -15 35.3691 12.3629 3 13 1 -15 18.1628 9.37023 3 13 1 -15 21.7305 6.39031 4 13 1 -15 29.3851 8.13934 1 11 -1 -15 35.9786 14.2834 3 11 -1 -15 53.2409 12.7110 1 11 1 -15 38.4083 8.87186 1 11 1 -15 31.0192 7.83925 4 11 1 -15 37.1712 10.8312 3 9 -1 -15 2.12873 8.70173 1 9 -1 -15 15.7806 9.77379 3 9 1 -15 10.3265 6.85944 1 9 1 -15 20.3638 8.83701 3 9 1 -15 6.36729 5.53553 4 7 -1 -15 -7.9753 7.42156 3 7 -1 -15 8.44938 10.8511 1 7 1 -15 4.12230 7.33437 3 -7 1 15 -6.8448 13.4922 1 7 1 -15 4.80890 6.09158 1 7 1 -15 4.36242 5.18939 4 5 -1 -15 242.201 25.2898 3 -5 -1 15 258.792 30.7843 1 5 1 -15 278.706 19.6531 4 5 1 -15 236.918 22.1656 3 -5 1 15 250.799 27.4238 1 5 1 -15 264.546 20.8373 1 -5 1 15 232.312 40.3070 2 -3 -1 15 38.7105 20.5929 1 3 1 -15 22.2337 9.42678 3 -3 1 15 -34.152 31.5998 2 -1 1 15 39.1711 36.4652 2 16 -2 -15 10.4278 13.4281 1 14 -2 -15 125.532 19.9343 1 12 -2 -15 3.61917 19.6359 1 12 2 -15 16.9652 8.27154 3 12 2 -15 9.30118 6.60258 1 10 -2 -15 93.1029 17.9018 1 10 2 -15 154.131 13.7881 1 10 2 -15 102.295 14.7605 3 8 -2 -15 1.86254 11.4218 1 8 2 -15 11.8978 7.23276 3 -6 2 15 29.9931 14.7561 1 6 2 -15 26.7098 7.75386 1 6 2 -15 16.8473 8.61567 3 -4 2 15 20.4396 14.5820 1 4 2 -15 -4.0948 7.83795 3 -2 -2 15 20.6866 26.2708 1 11 3 -15 29.8213 10.0924 1 9 3 -15 13.9573 7.97816 1 -7 3 15 -2.2427 14.3012 1 -5 3 15 119.244 22.3252 1 14 0 -16 5.14419 11.6253 3 14 0 -16 1.44646 8.68529 1 12 0 -16 -16.514 10.7934 3 12 0 -16 6.96894 8.06581 1 10 0 -16 56.1921 12.6141 1 10 0 -16 94.5775 18.1518 3 8 0 -16 24.1138 9.30801 1 8 0 -16 37.0665 20.7772 3 -4 0 16 -8.5105 26.2435 1 17 1 -16 23.5213 13.1789 3 15 -1 -16 5.29255 11.5562 1 15 1 -16 -12.485 9.82385 3 13 1 -16 17.5114 8.17664 1 13 1 -16 -0.1426 10.4101 3 11 -1 -16 29.2888 12.1901 1 11 1 -16 27.7799 13.2427 1 11 1 -16 28.6590 11.2744 3 9 -1 -16 63.8451 14.0330 1 9 1 -16 48.5465 10.0303 1 9 1 -16 60.0975 13.6946 3 7 1 -16 1.22447 9.06579 3 14 -2 -16 -10.974 23.0870 1 12 2 -16 11.0053 10.6310 1 10 2 -16 70.9557 12.1046 1 8 2 -16 30.0609 10.7352 3 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.4370 _exptl_absorpt_correction_T_min 0.2182 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71086 15.212 4.593 10.657 89.884 116.956 89.932 ) ; _shelx_hkl_checksum 33352 _shelx_res_file ; TITL Ba2Y0.9Mn1.7Te5 in C2/m after abs. correction and structure tidy final.res created by SHELXL-2017/1 at 17:58:21 on 11-Jun-2021 CELL 0.71073 15.1466 4.5782 10.606 90 116.956 90 ZERR 2 0.0008 0.0003 0.0007 0 0.002 0 LATT 7 SYMM -X,+Y,-Z SFAC Ba Mn Te Y UNIT 4 3.41 10 1.74 L.S. 4 0 0 PLAN 20 TEMP 0 list 4 fmap 2 53 acta WGHT 0.006200 3.955900 EXTI 0.001444 FVAR 0.18258 BA1 1 0.173310 0.000000 0.723804 10.50000 0.02203 0.01482 = 0.03531 0.00000 0.00659 0.00000 Y1 4 0.000000 0.000000 0.000000 0.21790 0.02206 0.02355 = 0.02468 0.00000 0.00914 0.00000 MN1 2 0.563635 0.000000 0.302006 0.42606 0.02149 0.01747 = 0.02857 0.00000 0.01244 0.00000 TE1 3 0.160982 0.000000 0.308419 10.50000 0.02063 0.01460 = 0.03142 0.00000 0.01026 0.00000 TE2 3 0.385286 0.000000 0.060695 10.50000 0.01764 0.01892 = 0.01930 0.00000 0.00761 0.00000 TE3 3 0.000000 0.500000 0.500000 10.25000 0.01897 0.02041 = 0.01792 0.00000 0.00628 0.00000 HKLF 4 REM Ba2Y0.9Mn1.7Te5 in C2/m after abs. correction and structure tidy REM R1 = 0.0260 for 1232 Fo > 4sig(Fo) and 0.0418 for all 1509 data REM 36 parameters refined using 0 restraints END WGHT 0.0062 3.9559 REM Highest difference peak 2.169, deepest hole -2.343, 1-sigma level 0.277 Q1 1 0.1430 0.0000 0.2406 10.50000 0.05 2.17 Q2 1 0.1765 0.0000 0.6684 10.50000 0.05 1.90 Q3 1 0.0589 0.0000 0.3835 10.50000 0.05 0.91 Q4 1 0.1425 -0.2048 0.2838 11.00000 0.05 0.87 Q5 1 0.3210 0.0000 0.8185 10.50000 0.05 0.86 Q6 1 0.1044 0.5000 0.6343 10.50000 0.05 0.84 Q7 1 -0.0607 0.0000 -0.1020 10.50000 0.05 0.82 Q8 1 0.2748 0.0000 0.3207 10.50000 0.05 0.77 Q9 1 0.1780 -0.2165 0.7216 11.00000 0.05 0.77 Q10 1 0.5386 0.0000 0.1594 10.50000 0.05 0.76 Q11 1 0.1019 0.5000 0.6973 10.50000 0.05 0.76 Q12 1 0.1021 0.1464 0.2969 11.00000 0.05 0.74 Q13 1 0.4786 0.0877 0.2451 11.00000 0.05 0.74 Q14 1 0.2807 0.1512 0.0933 11.00000 0.05 0.74 Q15 1 0.4972 0.0912 0.3387 11.00000 0.05 0.73 Q16 1 0.1192 0.0000 0.3817 10.50000 0.05 0.73 Q17 1 0.1598 0.5000 0.6192 10.50000 0.05 0.72 Q18 1 0.1594 0.1802 0.7782 11.00000 0.05 0.71 Q19 1 0.2994 -0.1458 -0.0467 11.00000 0.05 0.71 Q20 1 0.1931 -0.1984 0.3518 11.00000 0.05 0.69 ; _shelx_res_checksum 65303 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 Ba Ba1 0.17331(3) 0.000000 0.72380(4) 0.02649(10) Uani d 1 . . Y Y1 0.000000 0.000000 0.000000 0.0240(3) Uani d 0.872(4) . . Mn Mn1 0.56364(7) 0.000000 0.30201(11) 0.0221(3) Uani d 0.852(4) . . Te Te1 0.16098(3) 0.000000 0.30842(4) 0.02280(9) Uani d 1 . . Te Te2 0.38529(2) 0.000000 0.06069(4) 0.01891(9) Uani d 1 . . Te Te3 0.000000 0.500000 0.500000 0.01990(11) 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 Ba1 0.02203(17) 0.01482(15) 0.03531(19) 0.000 0.00659(14) 0.000 Y1 0.0221(5) 0.0235(5) 0.0247(5) 0.000 0.0091(3) 0.000 Mn1 0.0215(5) 0.0175(5) 0.0286(5) 0.000 0.0124(4) 0.000 Te1 0.02063(18) 0.01460(16) 0.03142(19) 0.000 0.01026(14) 0.000 Te2 0.01764(17) 0.01892(16) 0.01930(15) 0.000 0.00761(12) 0.000 Te3 0.0190(2) 0.0204(2) 0.0179(2) 0.000 0.00628(17) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Te3 Ba1 Te3 1_545 . 82.239(9) ? Te3 Ba1 Te1 1_545 7_556 135.294(14) ? Te3 Ba1 Te1 . 7_556 81.772(8) ? Te3 Ba1 Te1 1_545 7_546 81.772(8) ? Te3 Ba1 Te1 . 7_546 135.294(14) ? Te1 Ba1 Te1 7_556 7_546 80.958(12) ? Te3 Ba1 Te2 1_545 1_556 137.957(5) ? Te3 Ba1 Te2 . 1_556 137.957(5) ? Te1 Ba1 Te2 7_556 1_556 74.903(10) ? Te1 Ba1 Te2 7_546 1_556 74.903(10) ? Te3 Ba1 Te2 1_545 7_556 121.448(12) ? Te3 Ba1 Te2 . 7_556 71.916(8) ? Te1 Ba1 Te2 7_556 7_556 92.276(8) ? Te1 Ba1 Te2 7_546 7_556 149.445(13) ? Te2 Ba1 Te2 1_556 7_556 74.567(11) ? Te3 Ba1 Te2 1_545 7_546 71.916(8) ? Te3 Ba1 Te2 . 7_546 121.448(12) ? Te1 Ba1 Te2 7_556 7_546 149.445(13) ? Te1 Ba1 Te2 7_546 7_546 92.276(8) ? Te2 Ba1 Te2 1_556 7_546 74.567(10) ? Te2 Ba1 Te2 7_556 7_546 78.496(12) ? Te3 Ba1 Ba1 1_545 1_545 48.880(5) ? Te3 Ba1 Ba1 . 1_545 131.120(4) ? Te1 Ba1 Ba1 7_556 1_545 130.479(6) ? Te1 Ba1 Ba1 7_546 1_545 49.521(6) ? Te2 Ba1 Ba1 1_556 1_545 90.0 ? Te2 Ba1 Ba1 7_556 1_545 129.248(6) ? Te2 Ba1 Ba1 7_546 1_545 50.752(6) ? Te3 Ba1 Ba1 1_545 1_565 131.120(5) ? Te3 Ba1 Ba1 . 1_565 48.880(5) ? Te1 Ba1 Ba1 7_556 1_565 49.521(6) ? Te1 Ba1 Ba1 7_546 1_565 130.479(6) ? Te2 Ba1 Ba1 1_556 1_565 90.0 ? Te2 Ba1 Ba1 7_556 1_565 50.752(6) ? Te2 Ba1 Ba1 7_546 1_565 129.248(6) ? Ba1 Ba1 Ba1 1_545 1_565 180.0 ? Te1 Y1 Te1 5 . 180.0 ? Te1 Y1 Te2 5 7 91.596(9) ? Te1 Y1 Te2 . 7 88.404(9) ? Te1 Y1 Te2 5 3_445 88.404(9) ? Te1 Y1 Te2 . 3_445 91.596(9) ? Te2 Y1 Te2 7 3_445 180.000(12) ? Te1 Y1 Te2 5 3_455 88.404(8) ? Te1 Y1 Te2 . 3_455 91.596(8) ? Te2 Y1 Te2 7 3_455 85.307(10) ? Te2 Y1 Te2 3_445 3_455 94.693(10) ? Te1 Y1 Te2 5 7_545 91.596(8) ? Te1 Y1 Te2 . 7_545 88.404(8) ? Te2 Y1 Te2 7 7_545 94.693(10) ? Te2 Y1 Te2 3_445 7_545 85.307(10) ? Te2 Y1 Te2 3_455 7_545 180.000(12) ? Te3 Mn1 Te1 3_545 3 111.46(3) ? Te3 Mn1 Te1 3_545 3_545 111.46(3) ? Te1 Mn1 Te1 3 3_545 115.48(4) ? Te3 Mn1 Te2 3_545 . 100.29(3) ? Te1 Mn1 Te2 3 . 108.49(3) ? Te1 Mn1 Te2 3_545 . 108.49(3) ? Mn1 Te1 Mn1 3_445 3_455 115.48(4) ? Mn1 Te1 Y1 3_445 . 79.20(2) ? Mn1 Te1 Y1 3_455 . 79.20(2) ? Mn1 Te1 Ba1 3_445 7_556 161.81(2) ? Mn1 Te1 Ba1 3_455 7_556 81.497(19) ? Y1 Te1 Ba1 . 7_556 98.816(11) ? Mn1 Te1 Ba1 3_445 7_546 81.497(19) ? Mn1 Te1 Ba1 3_455 7_546 161.81(2) ? Y1 Te1 Ba1 . 7_546 98.816(11) ? Ba1 Te1 Ba1 7_556 7_546 80.958(12) ? Mn1 Te2 Y1 . 3 77.746(16) ? Mn1 Te2 Y1 . 3_545 77.746(16) ? Y1 Te2 Y1 3 3_545 94.693(10) ? Mn1 Te2 Ba1 . 1_554 172.50(3) ? Y1 Te2 Ba1 3 1_554 97.265(9) ? Y1 Te2 Ba1 3_545 1_554 97.265(9) ? Mn1 Te2 Ba1 . 7_556 80.273(19) ? Y1 Te2 Ba1 3 7_556 89.148(7) ? Y1 Te2 Ba1 3_545 7_556 156.314(12) ? Ba1 Te2 Ba1 1_554 7_556 105.434(11) ? Mn1 Te2 Ba1 . 7_546 80.273(19) ? Y1 Te2 Ba1 3 7_546 156.314(12) ? Y1 Te2 Ba1 3_545 7_546 89.148(6) ? Ba1 Te2 Ba1 1_554 7_546 105.434(11) ? Ba1 Te2 Ba1 7_556 7_546 78.496(11) ? Mn1 Te3 Mn1 7_556 3_455 180.0 ? Mn1 Te3 Ba1 7_556 1_565 83.888(18) ? Mn1 Te3 Ba1 3_455 1_565 96.112(18) ? Mn1 Te3 Ba1 7_556 5_556 96.112(18) ? Mn1 Te3 Ba1 3_455 5_556 83.888(18) ? Ba1 Te3 Ba1 1_565 5_556 180.0 ? Mn1 Te3 Ba1 7_556 5_566 96.112(18) ? Mn1 Te3 Ba1 3_455 5_566 83.888(18) ? Ba1 Te3 Ba1 1_565 5_566 97.761(9) ? Ba1 Te3 Ba1 5_556 5_566 82.239(9) ? Mn1 Te3 Ba1 7_556 . 83.888(18) ? Mn1 Te3 Ba1 3_455 . 96.112(18) ? Ba1 Te3 Ba1 1_565 . 82.239(9) ? Ba1 Te3 Ba1 5_556 . 97.761(9) ? Ba1 Te3 Ba1 5_566 . 180.0 ? 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 Ba1 Te3 1_545 3.4808(3) ? Ba1 Te3 . 3.4808(3) ? Ba1 Te1 7_556 3.5262(4) ? Ba1 Te1 7_546 3.5262(4) ? Ba1 Te2 1_556 3.5602(5) ? Ba1 Te2 7_556 3.6181(4) ? Ba1 Te2 7_546 3.6181(4) ? Ba1 Ba1 1_545 4.5782(3) ? Ba1 Ba1 1_565 4.5782(3) ? Y1 Te1 5 3.0683(4) ? Y1 Te1 . 3.0683(4) ? Y1 Te2 7 3.1125(3) ? Y1 Te2 3_445 3.1125(3) ? Y1 Te2 3_455 3.1125(3) ? Y1 Te2 7_545 3.1125(3) ? Mn1 Te3 3_545 2.6784(10) ? Mn1 Te1 3 2.7070(6) ? Mn1 Te1 3_545 2.7070(6) ? Mn1 Te2 . 2.7531(11) ? _cod_database_fobs_code 2022996