data_P = 0.0001 GPa _cell_length_a 7.2790 _cell_length_b 7.2790 _cell_length_c 17.6670 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 1 0 31.4761 0.8607 -35.4935 0.0000 -1 2 0 106.4731 1.5327 -50.7144 -92.9899 0 2 0 11.0480 1.6183 10.4496 0.0000 -1 3 0 22.4749 0.7394 -6.2152 -19.1466 0 3 0 68.7552 0.9781 67.4816 0.0000 -2 4 0 642.4675 8.4888 -322.0531 560.4602 -1 4 0 46.9626 0.7886 45.4036 -13.0470 0 4 0 12.7812 2.0517 11.7102 0.0000 -2 5 0 21.7889 1.2891 -7.6268 -18.6361 -1 5 0 65.3228 1.0816 -40.2248 -55.2537 0 5 0 28.6093 2.2012 -30.2867 0.0000 -3 6 0 78.9332 2.6285 79.3154 10.8845 -2 6 0 12.5676 2.9242 -5.0128 -10.2303 -1 6 0 47.8507 1.4933 -36.4415 -30.5902 0 6 0 345.8121 8.1303 349.4019 0.0000 -3 7 0 46.2495 2.0182 36.0397 24.6265 -2 7 0 44.2268 1.5211 -22.2551 39.8030 -1 7 0 34.5484 2.5070 -8.5389 29.8393 0 7 0 13.0622 6.5097 -6.4700 0.0000 -4 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6.9840 0.8887 -0.0001 -3 4 17 41.4167 2.8878 -30.0637 -25.5459 -2 4 17 16.7475 4.1207 3.6461 -1.3929 -1 4 17 19.0892 3.4869 -19.0198 -8.4422 0 4 17 111.0603 4.1623 54.6428 94.6448 -5 5 17 20.5408 6.3450 16.6001 0.0001 -4 5 17 17.4960 4.9805 -11.3346 4.6828 -3 5 17 14.5179 5.2727 -5.3173 -2.0549 -2 5 17 58.2673 3.2203 54.3603 7.8205 -1 5 17 36.9492 2.8988 -15.1592 -31.1437 0 5 17 43.0126 3.5583 -19.4326 -33.6583 -5 6 17 32.3420 3.9162 -7.7449 28.5225 -4 6 17 85.1521 2.4037 45.0974 -74.2483 -3 6 17 27.9979 3.1440 -6.8397 26.0716 -2 6 17 15.1796 6.5633 7.7723 -5.0301 -1 6 17 25.5263 7.6684 -0.6503 23.7131 -1 1 18 31.7226 3.8251 -33.2003 0.0000 0 1 18 15.8671 8.5986 3.5113 -0.0001 -2 2 18 15.3423 7.6942 -1.5575 -0.0001 -1 2 18 60.3234 2.4098 -26.6522 -51.6390 0 2 18 11.2993 8.1688 -3.7497 0.0000 -3 3 18 57.1664 4.5709 55.0234 0.0000 -2 3 18 61.8527 3.6490 21.0198 -53.9994 -1 3 18 20.0769 5.1343 -1.9531 -10.9790 0 3 18 40.5683 3.1487 42.3942 0.0001 -4 4 18 14.7728 10.9595 8.2122 -0.0002 -3 4 18 17.5446 5.4783 11.2476 15.5518 -2 4 18 305.8810 5.8937 -150.2586 262.1382 -1 4 18 34.2349 3.0139 29.3176 -23.7277 0 4 18 16.0614 6.5819 0.9325 0.0000 -5 5 18 24.9542 8.1796 -16.3997 0.0000 -4 5 18 50.3977 3.0596 -29.4995 -41.7505 -3 5 18 17.7182 4.3963 2.0971 -13.4082 -2 5 18 7.7022 8.7162 -11.5421 2.1304 -1 5 18 49.8906 2.4447 -27.8127 -39.6633 0 5 18 57.3174 3.0735 -58.2967 0.0000 -4 6 18 15.8727 8.1881 -1.5814 1.8313 -3 6 18 64.2434 5.3125 56.8288 7.8114 -2 6 18 9.0473 11.3917 -3.5113 -2.7553 -1 1 19 44.7278 5.1330 47.8288 0.0001 0 1 19 23.5427 6.4831 -13.6592 23.6584 -2 2 19 11.9501 8.5849 -1.5704 -0.0001 -1 2 19 17.5637 5.2084 -8.6592 16.7444 0 2 19 115.7638 4.4186 55.0758 -95.3939 -3 3 19 5.5647 11.0654 18.8940 0.0001 -2 3 19 35.4978 3.5123 -11.7291 -32.0782 -1 3 19 35.9026 3.7248 -20.2286 31.0288 0 3 19 15.1743 8.1181 -6.6513 11.5202 -4 4 19 86.1441 4.5632 -89.2828 -0.0003 -3 4 19 25.2938 5.0573 16.3731 -11.9331 -2 4 19 17.4371 6.6772 -2.1821 0.6221 -1 4 19 20.6030 3.8464 24.0348 -7.4892 0 4 19 16.0434 7.0499 -4.2555 7.3705 -4 5 19 22.2819 5.0533 19.9939 4.4179 -3 5 19 37.9077 2.6906 -21.9246 33.3947 -2 5 19 17.3763 4.7721 1.9040 -17.0663 -1 5 19 20.8398 6.2714 -0.3492 -17.4096 0 1 20 59.5122 4.5987 -30.2699 -52.4291 -2 2 20 311.2586 11.6958 312.1403 0.0010 -1 2 20 41.8928 3.4077 -41.2996 0.2343 0 2 20 11.2167 9.0218 -1.4358 -2.4869 -3 3 20 30.4588 7.3956 -33.0779 -0.0003 -2 3 20 18.1398 7.8684 9.8132 8.1477 -1 3 20 39.3269 2.9952 -16.5868 32.6606 0 3 20 38.4063 7.0290 19.6398 34.0174 -4 4 20 21.6066 9.5224 -1.0920 0.0002 -3 4 20 46.0338 3.7577 -20.2639 -39.9218 -2 4 20 17.9918 6.5796 -3.0855 5.7708 -1 4 20 16.2063 5.6178 -17.1620 10.2008 -1 5 20 29.0472 6.8367 20.2155 19.6748 0 1 21 26.0443 6.9546 28.7920 0.0001 -2 2 21 18.1256 6.6950 -0.6806 0.0000 -1 2 21 29.3375 3.8832 -19.9912 -26.6316 0 2 21 11.2508 9.4230 1.3568 0.0000 -3 3 21 30.4117 6.5694 36.5520 -0.0001 -2 3 21 26.0559 3.9968 -13.5075 13.3976 -1 3 21 22.2607 4.1226 -17.7539 14.6275 0 3 21 23.1476 6.7568 27.4367 0.0000 -3 4 21 12.5113 11.7945 -3.3323 22.3557 -2 4 21 71.2630 5.3342 33.1234 -58.7885 -1 2 22 17.5850 6.1480 6.2838 14.6131 0 2 22 228.6980 6.1149 -117.4212 203.3764 -3 3 22 18.7386 11.4040 -5.7774 -0.0002 -2 3 22 47.3701 3.6412 -24.8703 -42.0800 -1 3 22 27.0952 4.5769 11.3609 -28.7084 -1 2 23 14.0706 9.8188 15.8601 -7.8637 data_P = 2.25 GPa _cell_length_a 7.2430 _cell_length_b 7.2430 _cell_length_c 17.5700 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 1 0 31.3594 0.3495 -34.1166 0.0000 -1 2 0 111.5482 0.8442 -66.7857 -86.7975 0 2 0 10.4848 0.6420 10.3965 0.0000 -1 3 0 24.1431 0.3948 -9.7846 -21.7559 0 3 0 73.4089 1.1753 72.0814 0.0000 -2 4 0 644.2888 4.0776 -321.3178 562.3300 -1 4 0 49.9303 0.9124 45.6568 -16.1509 0 4 0 8.7821 2.5491 10.4876 0.0000 -2 5 0 16.4981 1.2318 -6.7798 -16.6499 -1 5 0 62.6099 0.9356 -21.3676 -63.6431 0 5 0 28.5754 1.7942 -31.1479 0.0000 -3 6 0 80.2045 1.7347 73.6532 -18.9383 -2 6 0 12.6157 5.2904 -5.5582 -8.3769 -1 6 0 52.0278 1.0473 -37.7547 -37.0552 0 6 0 353.5050 4.1760 348.0088 0.0000 -3 7 0 49.0103 1.8781 40.8239 22.6302 -2 7 0 49.4073 2.8225 -25.0836 34.2038 -1 7 0 32.2738 1.7731 -9.9383 31.2788 0 7 0 5.9261 11.1479 5.3477 0.0000 -4 8 0 290.2405 3.9082 -146.3066 -246.8823 -3 8 0 51.8352 2.0253 -19.7309 41.6047 -2 8 0 11.0853 7.9790 -7.1446 11.7478 -1 8 0 49.0962 2.3166 -33.2858 -32.7575 0 8 0 6.8807 11.4453 -3.3418 0.0000 -4 9 0 18.5119 6.2969 12.8405 -12.2363 -3 9 0 36.5481 2.4444 35.1440 9.1446 -2 9 0 38.8589 2.8574 12.8678 -39.4327 -1 1 1 73.5646 0.9907 75.0070 0.0000 0 1 1 30.0607 0.6122 -19.1684 33.2007 -2 2 1 6.6120 1.1793 -6.5779 0.0000 -1 2 1 51.8167 0.8586 -18.5417 52.0844 0 2 1 212.3946 1.6306 109.6424 -189.9063 -3 3 1 54.4800 1.5146 50.6947 0.0000 -2 3 1 25.3299 0.4283 -18.3887 -17.6951 -1 3 1 29.0049 0.4673 -20.8105 16.9156 0 3 1 77.4949 1.3842 -37.4936 64.9408 -4 4 1 175.5864 1.9681 -177.3140 0.0000 -3 4 1 45.2293 0.9362 41.1610 -16.5513 -2 4 1 11.5502 5.5078 -14.4234 4.0517 -1 4 1 34.9327 0.6444 31.4729 -0.7383 -5 5 1 36.9789 1.6859 40.6038 0.0000 -4 5 1 50.3616 1.4717 50.7940 1.8305 -3 5 1 58.8842 0.7507 -29.3090 47.0802 -2 5 1 22.8752 0.9655 -2.6181 -21.8108 -1 5 1 32.2259 0.7957 1.6373 -30.9344 0 5 1 39.1542 1.9615 -18.0923 31.3368 -6 6 1 5.6389 12.6274 7.6221 0.0000 -5 6 1 3.1795 7.7099 1.7615 -2.9044 -4 6 1 4.2719 9.2281 -8.0196 3.0885 -3 6 1 24.2902 3.5170 -20.2169 -11.3985 -2 6 1 115.5572 2.0651 60.6337 100.4078 -1 6 1 41.7443 1.7219 -32.5775 -27.4536 -7 7 1 34.5837 2.9839 29.4017 0.0000 -6 7 1 22.3320 2.9520 -24.9393 1.5261 -5 7 1 19.8214 5.4657 -16.7430 13.9817 -4 7 1 18.3521 5.5631 19.9842 -3.4082 -3 7 1 48.1498 2.3777 -13.6385 -41.9448 -2 7 1 51.9643 2.5432 -26.5476 -40.9574 -1 7 1 23.3015 2.0235 24.4862 3.3461 0 7 1 7.6653 9.2937 -4.8998 8.4867 -8 8 1 12.4205 9.9635 12.7322 0.0000 -7 8 1 32.4415 2.6611 -7.9171 33.6670 -6 8 1 106.9655 1.9831 48.4088 -89.7542 -5 8 1 33.7600 1.9588 4.1529 35.6946 -4 8 1 7.0389 8.5473 3.5693 -9.7230 -3 8 1 5.6045 9.9022 -0.8892 5.9256 -1 8 1 12.8140 13.4703 2.8954 15.7534 0 8 1 62.6505 3.7204 33.8608 -58.6485 -7 9 1 43.1524 3.3482 -23.9381 35.2030 -6 9 1 37.1822 2.2021 -22.8726 33.4008 -5 9 1 25.5040 3.5653 -10.2999 -21.5753 -4 9 1 14.3133 10.4681 5.2444 14.3301 -3 9 1 13.2058 10.4808 15.3532 10.1467 -2 9 1 17.4908 8.4625 -9.8127 -15.5446 -1 1 2 34.9793 5.4501 -40.4178 0.0000 0 1 2 85.2511 4.7626 -56.0955 -97.1603 -2 2 2 656.5840 7.2135 661.1378 0.0000 -1 2 2 55.4716 0.7851 -54.7887 -16.9475 0 2 2 15.9521 0.9479 -8.1030 -14.0348 -3 3 2 43.8845 2.0747 -40.8917 0.0000 -2 3 2 40.1220 0.7987 32.4120 29.6282 -1 3 2 37.2138 0.6932 -26.1556 23.2704 0 3 2 78.8145 1.7621 41.0163 71.0423 -4 4 2 12.3211 2.1737 -10.8887 0.0000 -3 4 2 96.7295 1.0885 -62.6491 -75.3297 -2 4 2 18.0595 3.3858 -16.1820 5.0253 -1 4 2 55.7021 0.6219 -16.7570 54.3699 0 4 2 501.2321 5.0304 -250.1591 -433.2886 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3.5091 0 7 4 58.6092 3.6532 30.2436 -52.3835 -7 8 4 13.7984 8.2873 21.3022 3.8364 -6 8 4 305.7595 4.4932 -135.9783 234.3340 -5 8 4 49.7362 2.7244 43.9674 -22.9916 -4 8 4 7.8927 8.4618 8.2153 0.6070 -3 8 4 24.6098 2.8093 -6.0136 22.8745 -2 8 4 5.7616 10.7047 0.7591 -4.9292 -1 8 4 47.4949 3.5052 44.5728 -7.3754 0 8 4 214.0117 25.5479 -110.0515 190.6147 -6 9 4 7.0355 10.5092 -11.4737 -4.1294 -5 9 4 36.9851 3.0567 -14.5758 -29.8889 -4 9 4 53.1748 2.7331 -49.5195 18.5616 -3 9 4 49.6243 3.2373 -42.6047 26.4690 -2 9 4 17.5771 10.6460 -14.2538 -31.3908 -3 4 5 66.1949 4.1767 -32.0331 -52.0118 -2 4 5 18.6264 3.6925 18.0344 -1.9240 -1 4 5 38.6087 2.3700 -28.8591 -12.5673 0 4 5 93.4601 7.2492 49.7920 86.2426 -5 5 5 12.0374 7.2261 20.4379 -0.0001 -4 5 5 13.8495 3.8890 -12.0293 12.7756 -3 5 5 24.3992 2.3630 -22.4913 9.8507 -2 5 5 28.3217 2.5650 30.8099 1.2772 -1 5 5 56.6274 3.2585 -20.7163 -45.1980 0 5 5 38.5094 3.1850 -23.0329 -39.8941 -5 6 5 36.5850 3.1775 -1.8528 34.7010 -4 6 5 97.2450 3.5390 53.3078 -84.8211 -3 6 5 25.9577 2.2638 -2.8008 23.6976 -2 6 5 5.1751 6.9188 4.3123 -1.0059 -1 6 5 47.8103 4.1517 -21.7961 36.5460 0 6 5 7.2915 9.6343 -3.4704 -6.0111 -7 7 5 6.3318 11.9684 3.9005 0.0000 -6 7 5 30.1466 3.5795 -11.7511 -23.1838 -5 7 5 77.9018 6.9344 -35.5045 50.3777 -4 7 5 50.1507 5.0009 -26.0293 35.5027 -3 7 5 16.0482 6.6742 -12.8909 -19.5405 -2 7 5 5.4177 8.2698 13.1060 3.6523 -1 7 5 20.0051 4.2127 14.1327 20.4714 0 7 5 10.3145 9.5726 -7.8558 -13.6066 -7 8 5 14.5115 11.0733 16.4190 -10.3367 -6 8 5 6.2158 9.8340 -3.1435 -4.0684 -5 8 5 39.5974 3.7342 37.1765 -0.4855 -4 8 5 6.0728 11.8564 -7.8185 -1.4916 -3 8 5 32.2948 3.4611 23.9040 -21.0950 -2 8 5 92.2659 7.1702 -94.0580 -2.7070 -1 8 5 26.1600 5.8845 33.5385 -12.2688 -6 9 5 6.5230 14.8787 -0.1684 -12.0119 -5 9 5 8.8980 10.1035 9.1783 -9.9055 -4 9 5 15.7168 11.0559 -10.5473 13.2015 -3 9 5 48.8739 5.5174 47.4350 9.3806 -2 9 5 58.9490 8.0307 42.0979 2.3493 -5 5 6 21.9248 6.1378 -20.5807 -0.0001 -4 5 6 30.5619 7.5998 -14.5139 -32.0098 -3 5 6 35.6531 4.2121 -3.4013 -30.4843 -1 5 6 72.7608 7.9795 -31.4800 -67.5450 0 5 6 51.9621 11.2081 -58.2135 -0.0001 -6 6 6 291.2688 59.8262 301.4111 0.0001 -5 6 6 65.0787 8.7416 -43.1452 -39.0375 -4 6 6 15.0972 10.4224 -13.6317 -0.8033 -3 6 6 34.6346 2.8732 36.7971 -9.2094 -2 6 6 6.0673 12.4725 4.4013 -3.0885 -1 6 6 56.6420 5.4414 -29.2113 -33.3136 0 6 6 367.0124 4.1594 328.4206 0.0001 -6 7 6 22.2974 8.1319 -2.0813 23.2825 -5 7 6 37.6141 7.8275 -31.1003 48.1961 -4 7 6 77.0464 8.8847 50.0712 37.6363 -3 7 6 34.3203 6.3437 31.9601 7.8698 -2 7 6 47.8040 14.9306 -23.3343 37.5514 -1 7 6 35.0497 8.4516 -19.9749 24.6292 -5 8 6 26.8846 6.1857 -17.9721 30.4733 -4 8 6 254.8212 52.3525 -131.1566 -233.9581 -3 8 6 38.4575 5.8366 -14.2633 42.8854 -2 8 6 15.6308 14.8817 0.1183 13.8690 -1 8 6 34.9044 5.4326 -24.7679 -21.1086 data_P = 4.23 GPa _cell_length_a 7.2180 _cell_length_b 7.2180 _cell_length_c 17.5100 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 1 0 31.6301 0.4445 -32.8033 0.0000 -1 2 0 113.5608 1.5425 -72.3087 -79.9818 0 2 0 11.1942 0.9373 11.7070 0.0000 -1 3 0 23.1350 0.7603 -10.5161 -21.2158 0 3 0 77.8275 2.0412 72.0378 0.0000 -2 4 0 624.9382 5.4041 -305.9224 540.1715 -1 4 0 45.0321 0.8118 44.3867 -12.0961 0 4 0 12.6175 2.0314 13.9894 0.0000 -2 5 0 16.4112 1.8826 -12.9456 -8.5343 -1 5 0 59.7941 1.2683 -19.4297 -62.6085 0 5 0 28.1986 2.7142 -31.2072 0.0000 -3 6 0 74.9681 2.6379 68.5908 -16.6551 -2 6 0 10.6231 7.9991 -4.6923 -13.0322 -1 6 0 48.8311 1.7463 -32.1417 -37.3395 0 6 0 316.0084 7.5830 310.4873 0.0000 -3 7 0 51.1292 2.7371 39.9606 19.4981 -2 7 0 44.4031 3.2580 -25.7458 34.9318 -1 7 0 33.4313 3.5426 -3.3265 31.1417 -1 1 1 75.8027 1.1476 73.9309 0.0000 0 1 1 31.2934 0.4905 -17.7362 30.7201 -2 2 1 6.5892 1.7583 -6.2243 0.0000 -1 2 1 49.7817 0.7591 -23.3101 47.7035 0 2 1 255.8063 10.1407 109.8841 -190.3250 -3 3 1 52.2694 1.9175 49.6976 0.0000 -2 3 1 25.2768 0.6248 -12.2585 -21.9594 -1 3 1 29.5225 0.7546 -17.8195 19.4217 0 3 1 77.5263 2.1850 -37.0710 64.2088 -4 4 1 164.9677 2.5474 -175.9506 0.0000 -3 4 1 42.3447 1.1425 40.7890 -13.6562 -2 4 1 5.3180 10.1286 -13.3022 -1.8059 -1 4 1 35.9923 0.8223 30.5993 -18.8289 -5 5 1 34.7965 2.0777 39.7536 0.0000 -4 5 1 49.4327 1.7058 48.6848 -6.6622 -3 5 1 55.8217 1.5671 -33.1056 40.9177 -2 5 1 13.9905 4.9986 -1.0585 -15.7611 -1 5 1 27.2263 1.8030 -4.1260 -25.8524 0 5 1 37.8815 4.2002 -18.0191 31.2101 -5 6 1 10.2396 6.6056 -10.0215 8.2583 -4 6 1 12.6155 10.6465 -8.6668 5.3704 -3 6 1 19.4476 4.1220 -11.4251 -14.6091 -2 6 1 109.6699 1.9685 60.0053 94.1737 -1 6 1 40.4797 2.7669 -25.8508 -33.2751 -6 7 1 17.5660 10.7650 -17.4504 0.7567 -5 7 1 14.3387 11.4103 -12.0033 12.9615 -4 7 1 15.1973 10.7657 16.5734 4.9789 -3 7 1 44.0333 2.1695 -20.2839 -37.8999 -2 7 1 42.8683 2.7128 -27.4462 -35.6057 -1 7 1 21.9846 5.2725 19.8798 17.2451 0 1 2 108.1925 4.0222 -57.8027 -100.1172 -2 2 2 633.0549 7.5475 645.5776 0.0001 -1 2 2 55.3800 0.7914 -52.8673 -18.8076 0 2 2 17.8574 1.3323 -8.4459 -14.6286 -3 3 2 25.1615 5.0847 -33.7985 0.0000 -2 3 2 42.4554 1.2207 34.6454 29.4357 -1 3 2 35.9304 0.9271 -19.5724 27.9650 0 3 2 89.2819 3.0067 41.4317 71.7617 -4 4 2 14.2894 2.6071 -14.7001 0.0000 -3 4 2 97.3878 1.2151 -59.6412 -74.8893 -2 4 2 16.7126 3.4475 -15.1708 3.0318 -1 4 2 57.3737 0.8174 -18.0570 55.8867 0 4 2 469.1044 7.7637 -239.1011 -414.1353 -5 5 2 21.2860 9.3113 19.9691 0.0000 -4 5 2 53.3227 1.7963 10.4005 -54.1028 -3 5 2 73.4254 2.5224 15.1445 -68.6553 -2 5 2 113.8916 2.0140 115.9955 11.6756 -1 5 2 29.6372 1.4684 28.7952 1.8382 0 5 2 29.4347 2.5252 -14.4848 -25.0884 -6 6 2 5.5882 8.8332 12.0429 0.0000 -5 6 2 35.9746 2.1932 31.3874 8.0197 -4 6 2 372.8096 6.2602 -179.6634 310.8823 -3 6 2 40.3156 2.1877 35.8327 -1.8826 -2 6 2 5.7552 8.4344 9.4009 1.6572 -1 6 2 55.0275 1.3202 -30.1643 47.5810 -6 7 2 53.4790 2.4039 -15.2983 -52.5818 -5 7 2 6.1118 14.2639 -6.3512 -5.1429 -4 7 2 18.3968 4.3506 -17.9889 1.8854 -3 7 2 31.3296 4.6849 -17.7522 -27.9154 -2 7 2 43.0607 3.7243 -43.9399 4.7082 -1 7 2 47.2119 4.0103 -34.0251 32.9459 -1 2 3 75.8874 4.1455 -49.5826 -49.7485 0 2 3 3.0006 6.7346 -2.4952 0.0001 -3 3 3 97.7187 2.6302 101.5917 0.0000 -2 3 3 27.6338 0.8394 -6.6888 -27.5310 -1 3 3 10.9090 3.4101 8.5349 5.0018 -3 4 3 50.3439 0.9449 -21.8490 42.1782 -2 4 3 138.3043 1.7450 69.2047 -118.5414 -1 4 3 52.9525 1.5517 -10.3029 49.7878 0 4 3 7.6570 5.4727 -10.8538 0.0000 -4 5 3 38.4714 2.7440 -9.1566 -36.2006 -3 5 3 65.9791 1.5014 -35.8762 59.1661 -2 5 3 53.7858 1.6522 -29.7473 41.4348 -1 5 3 62.2202 3.2816 -8.6148 -65.1109 0 5 3 10.8477 8.8380 -17.0098 0.0000 -6 6 3 97.5017 7.2735 -95.6794 0.0000 -5 6 3 23.5621 3.3158 21.9628 -8.8674 -4 6 3 6.3147 10.0989 1.0061 7.0856 -3 6 3 52.5867 2.5650 48.7145 -16.8523 -2 6 3 5.1887 8.6406 -3.5602 8.3012 -1 6 3 26.5329 2.5186 24.2616 -0.8837 0 6 3 94.3823 8.0334 -88.6743 0.0000 -6 7 3 29.6681 2.4424 35.2434 -3.5171 -5 7 3 35.2555 4.4502 -27.8648 31.4861 -4 7 3 10.4406 8.9749 5.9904 -10.5613 -3 7 3 5.8091 12.2823 -8.3011 -5.4000 -2 7 3 5.8161 10.6621 -7.7706 0.9467 -1 7 3 42.3883 3.4792 42.8048 1.0079 -3 3 4 76.5507 2.5590 -74.3333 0.0000 -2 3 4 92.1720 1.6855 -53.5356 -88.6691 -1 3 4 4.5828 5.7788 4.4383 -1.8831 0 3 4 35.2421 5.5105 13.0990 -22.6882 -4 4 4 412.1054 10.8438 416.0302 0.0001 -3 4 4 66.7821 2.0188 -59.6841 -29.4772 -2 4 4 5.5705 5.6132 2.2153 -1.7646 -1 4 4 56.3477 1.3995 53.0777 9.7968 -5 5 4 5.6683 12.7057 8.2675 0.0000 -4 5 4 10.3338 4.7750 -4.2767 14.4958 -3 5 4 62.1269 1.6229 -25.4009 58.9183 -2 5 4 69.6460 1.6111 51.5338 46.1074 -1 5 4 53.5946 1.3950 49.1389 29.9404 0 5 4 62.9196 2.2469 -32.6556 56.5612 -5 6 4 51.9293 5.6665 -24.2218 -39.2763 -4 6 4 5.0527 6.6115 0.4753 9.9705 -3 6 4 38.5500 2.7076 -22.5488 28.0102 -2 6 4 325.3373 7.9934 -155.2553 -278.2390 -1 6 4 27.4734 3.1986 -7.9838 27.2234 0 6 4 11.6965 13.3339 -8.8108 15.2609 -6 7 4 53.6313 3.5091 -3.3024 -53.0460 -5 7 4 59.3156 6.4998 12.8188 -49.7573 -4 7 4 53.9845 4.3153 53.2830 -0.2149 -2 7 4 11.6267 8.4613 1.8232 -11.6700 -1 7 4 27.5300 3.5529 27.1982 -5.3363 -3 4 5 68.1044 2.1985 -49.1316 -31.5425 -1 4 5 35.6573 4.0167 -24.3661 -19.0586 0 4 5 91.1165 6.4578 47.7847 82.7656 -5 5 5 18.8529 11.3418 18.1762 -0.0001 -4 5 5 18.7104 4.3761 -9.3273 19.4350 -3 5 5 23.8633 3.6289 -20.4628 13.9387 -2 5 5 27.9301 2.1986 27.2365 11.1731 -1 5 5 53.2197 1.8792 -25.8710 -41.4757 0 5 5 37.7542 3.0860 -23.4980 -40.6998 -5 6 5 47.2909 4.2623 -8.6537 33.6868 -4 6 5 90.9681 2.7307 51.4841 -77.0670 -3 6 5 22.7139 3.4637 -11.8167 19.5197 -2 6 5 4.7894 6.2762 5.8800 -1.8270 -1 6 5 47.0635 2.6726 0.2028 40.1851 -6 7 5 23.6772 6.5900 3.7300 -26.6911 -5 7 5 68.5265 6.9540 -32.6228 49.8271 -4 7 5 49.7451 5.2225 -24.6208 37.0054 -3 7 5 21.2967 5.4862 1.2621 -24.8390 -2 7 5 5.3838 10.1147 13.7603 2.3362 -1 7 5 14.1249 8.3151 15.2390 11.8031 -1 5 6 96.2337 4.1423 -31.8129 -68.9208 0 5 6 45.9156 4.0095 -56.3187 0.0000 -4 6 6 15.7766 9.7352 -11.6715 -7.5170 -3 6 6 31.3018 5.5150 35.6320 -4.0235 -2 6 6 6.1048 13.3999 4.8090 -11.8471 -1 6 6 37.3337 5.5430 -28.4118 -33.3314 0 6 6 285.5517 19.4327 291.6429 0.0001 -4 7 6 76.8823 3.4258 49.4127 33.0621 -2 7 6 50.3283 14.4304 -18.5100 38.5105 -1 7 6 17.6329 9.0704 -10.2325 21.0424 data_P = 5.41 GPa _cell_length_a 7.2040 _cell_length_b 7.2040 _cell_length_c 17.4500 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 1 0 31.7163 0.4097 -36.0666 0.0000 -1 2 0 108.8995 0.9254 -69.0045 -80.2813 0 2 0 11.0240 1.0902 11.4192 0.0000 -1 3 0 24.6656 0.5262 -13.9038 -19.4234 -1 4 0 46.7186 0.9242 48.5129 -7.6235 0 4 0 12.6291 2.7280 14.8118 0.0000 -1 5 0 59.8677 14.2363 -8.0761 -58.8101 0 5 0 20.9054 10.3955 -17.4350 0.0000 -1 6 0 55.9653 1.9936 -29.7757 -44.0889 0 7 0 8.7691 11.1742 10.9508 0.0000 -4 8 0 265.2388 3.7381 -124.9784 -226.2283 -3 8 0 45.3690 1.9047 -28.0194 33.7688 -2 8 0 15.2321 5.3808 -5.5603 12.6823 -1 8 0 40.0283 2.1666 -39.4603 -10.8529 -4 9 0 20.3733 4.9326 10.1262 -15.1647 -3 9 0 27.1379 2.7269 22.2552 18.1857 -2 9 0 27.8854 4.0616 4.9959 -25.4000 0 1 1 34.8066 1.9713 -21.1040 36.5531 -2 2 1 3.2888 4.1184 -1.7242 0.0000 -1 2 1 51.0926 0.5531 -19.1453 50.3680 0 2 1 207.2059 1.3263 105.7953 -183.2430 -2 3 1 28.5960 0.6791 -6.4874 -27.3337 -1 3 1 30.9814 0.6514 -21.3416 20.4176 -4 4 1 164.1143 1.6766 -166.6013 0.0000 -3 4 1 46.6390 1.0703 40.1920 -17.9075 -1 4 1 34.0719 0.7552 27.1523 -19.0733 0 4 1 9.0831 2.9020 4.2802 -7.4135 -5 5 1 52.8304 8.8895 40.7407 0.0000 -4 5 1 44.5233 2.4566 46.3187 -0.3283 -1 5 1 19.8598 15.8519 2.9125 -25.9944 -5 6 1 11.7068 7.3446 -13.0191 9.6343 -1 6 1 38.6859 6.1068 -25.5587 -27.7844 -7 7 1 30.4169 3.3792 29.4449 0.0000 0 7 1 6.5286 14.6081 -5.1215 8.8706 -8 8 1 12.2913 11.3487 15.1106 0.0000 -7 8 1 27.0937 3.7029 -10.9324 28.2017 -6 8 1 93.6526 2.1165 43.1018 -77.3857 -5 8 1 30.9140 2.6780 -1.6475 30.2771 -4 8 1 7.3014 10.9992 6.2506 -4.2602 -3 8 1 20.1169 4.2976 17.7842 4.1304 -1 8 1 11.6169 10.4706 1.8975 11.3937 0 8 1 48.9172 2.6709 26.7760 -46.3775 -7 9 1 29.9865 4.5641 -15.4519 28.6394 -6 9 1 32.7511 2.4282 -18.3863 29.5824 -5 9 1 25.5944 3.8880 -2.3006 -21.5265 -4 9 1 8.5946 10.2285 5.2285 13.3346 -3 9 1 11.5261 7.1521 11.7035 7.7011 -2 9 1 7.0972 9.8063 -4.3682 -13.5358 -1 1 2 42.3189 1.4587 -46.1942 0.0000 0 1 2 108.2939 1.7974 -56.5464 -97.9412 -2 2 2 649.6945 3.3423 637.5391 0.0000 -1 2 2 57.7544 0.6870 -56.9536 -14.8743 0 2 2 13.4935 1.3527 -6.8552 -11.8734 -2 3 2 42.3818 0.8577 32.2945 30.8692 -1 3 2 38.4622 1.0380 -33.7616 11.6637 0 3 2 96.9996 16.8442 44.9046 77.7770 -4 4 2 9.5589 3.8302 -9.4241 0.0000 -3 4 2 94.9513 0.8989 -64.2404 -62.0697 -1 4 2 58.3961 0.8695 -20.9056 53.7666 0 4 2 472.5550 3.6422 -236.6740 -409.9315 -4 5 2 54.8482 2.2056 7.7566 -57.6975 -1 5 2 27.9640 1.5475 25.9573 1.8307 -7 7 2 48.9067 4.4527 -47.9038 0.0000 0 7 2 55.9380 3.0162 -26.5943 -46.0628 -8 8 2 219.4666 7.0057 207.8146 0.0000 -7 8 2 44.5505 3.2051 -24.5886 -34.8362 -6 8 2 6.6694 9.2245 -0.3146 -3.1189 -5 8 2 43.6928 3.0653 31.4267 -22.9471 -4 8 2 7.1577 8.8384 -9.2256 -2.5623 -3 8 2 40.6043 2.3456 -22.0823 -31.7739 -2 8 2 238.9231 3.2422 237.5706 0.2696 -1 8 2 16.7638 5.3759 -0.3871 -22.5141 0 8 2 6.6101 10.0672 -2.3633 -4.0933 -7 9 2 17.7965 6.9569 -11.2981 6.0837 -6 9 2 42.8815 2.7684 37.2611 16.6736 -5 9 2 37.9172 4.2652 37.3465 20.5249 -4 9 2 30.1971 3.3204 -26.9526 21.1734 -3 9 2 8.7664 9.5382 2.9917 11.1581 -2 9 2 16.8445 8.8516 14.0288 1.8887 -1 2 3 75.1364 3.1223 -41.2558 -55.4949 0 2 3 4.1168 4.4067 -6.4046 0.0000 -2 3 3 20.2303 1.5770 -8.8759 -19.0677 -1 3 3 4.1470 6.1656 4.1298 -5.3265 -4 4 3 1.6940 2.2761 3.0505 0.0000 -3 4 3 51.8656 1.1314 -16.0293 42.5644 -2 4 3 137.0582 0.9057 67.2827 -119.7963 -1 4 3 53.5196 1.2219 -6.4590 52.1367 0 4 3 8.1909 6.7159 -7.9858 0.0000 -4 5 3 35.8620 1.7459 -7.0099 -34.5641 -1 5 3 55.8229 1.3355 -21.3258 -55.4757 -4 6 3 5.9400 10.6148 -1.4586 6.2386 -2 6 3 3.8409 10.7020 -5.1801 2.6565 -7 7 3 52.5829 4.2731 51.9218 0.0000 -5 7 3 28.0430 12.0631 -21.8036 29.0777 0 7 3 46.4152 2.7057 41.4555 0.0000 -7 8 3 18.2822 6.2508 -18.8458 -12.1568 -6 8 3 6.4645 10.9308 4.5572 1.9297 -5 8 3 27.9600 3.0605 -18.5307 -22.4517 -4 8 3 81.0106 2.3824 40.4256 68.0509 -3 8 3 30.9167 2.7996 -19.5226 -25.9270 -1 8 3 16.2963 6.8818 -15.5952 -12.3777 -6 9 3 10.7965 10.7928 7.7735 9.6829 -5 9 3 38.2867 6.9922 -26.3300 -32.9709 -4 9 3 31.1404 4.0897 -20.4518 -29.1405 -3 9 3 8.7976 9.7271 9.6690 8.0729 -4 4 4 402.3295 6.0089 414.5871 0.0000 -3 4 4 63.7012 1.2797 -56.4124 -33.6906 -2 4 4 4.5311 5.8151 -1.4195 -6.1203 -1 4 4 54.9717 1.1779 51.3458 -22.7122 0 4 4 5.2917 8.2801 -3.1159 5.3970 -4 5 4 7.6287 7.2415 -7.3634 13.2208 -3 5 4 65.6901 6.3003 -39.0954 49.9909 -2 5 4 84.9392 4.0365 60.1166 52.6457 -1 5 4 58.6695 1.7836 48.1507 31.2946 -4 6 4 6.9051 8.2765 3.1533 3.5468 -3 6 4 26.9411 7.4297 -19.2176 27.1061 -2 6 4 324.4455 2.5602 -164.4445 -280.4954 -7 7 4 28.2013 4.6626 33.3089 0.0001 -5 7 4 52.2001 3.5559 15.4801 -51.6695 -2 7 4 11.6411 9.0937 0.5677 -9.1562 0 7 4 53.2880 3.4753 29.0457 -50.3085 -7 8 4 17.9710 8.1045 13.7789 11.9033 -6 8 4 248.0865 4.6332 -117.9103 209.5662 -5 8 4 43.0221 2.3975 42.1210 -11.9669 -4 8 4 7.9617 8.7852 9.0604 -1.4680 -3 8 4 22.3014 3.5586 13.3945 19.5510 -1 8 4 42.8517 4.4645 41.8623 0.4272 0 8 4 191.8434 4.2876 -96.6298 167.3676 -6 9 4 6.5630 11.6460 -11.6103 4.9182 -5 9 4 33.9752 5.6884 -2.1326 -26.7452 -4 9 4 51.7359 4.8372 -44.1092 23.1961 -3 9 4 49.7564 4.8376 -34.5233 28.6273 -2 9 4 22.8319 8.5478 -5.0539 -23.9185 -3 4 5 57.0487 1.7835 -36.2470 -39.7407 -2 4 5 12.2161 4.9934 12.8138 3.8047 -1 4 5 28.2385 2.1087 -24.0786 -16.2759 -4 5 5 29.5353 2.7896 -14.7537 21.3783 -3 5 5 24.2975 3.7330 -19.6056 11.2806 -2 5 5 29.3097 3.1751 27.8961 3.3713 -1 5 5 56.0272 3.9476 -26.4037 -46.2903 -4 6 5 79.8517 4.8800 43.7001 -74.9625 -3 6 5 24.3555 5.6525 -8.9562 26.1783 -2 6 5 10.3812 12.6013 7.9548 0.1349 0 7 5 6.5584 11.6320 -6.5827 -11.4017 -5 8 5 32.5013 3.9168 22.7816 -13.6742 -4 8 5 8.7838 10.2151 -7.3646 -1.1184 -3 8 5 28.1345 4.8786 22.7211 -15.6289 -2 8 5 81.9359 4.2263 -81.5717 1.0425 -1 8 5 29.0071 7.3943 34.5861 -4.7263 -3 5 6 23.8632 13.4714 -9.2128 -23.1835 0 6 6 303.3370 6.1305 301.4092 0.0001 -4 7 6 48.8294 9.0804 48.5435 24.0719 -7 8 6 37.2546 7.5394 -29.5005 4.5762 -5 8 6 47.9046 8.5567 -27.6463 26.5468 -4 8 6 249.2783 5.7577 -116.7912 -209.2365 -3 8 6 52.1763 6.1983 -18.8850 37.4972 data_P = 6.38 GPa _cell_length_a 7.1820 _cell_length_b 7.1820 _cell_length_c 17.4650 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 1 0 28.7994 0.4918 -31.2213 0.0000 -1 2 0 108.4453 0.5857 -72.8603 -84.3014 0 2 0 11.0131 1.0236 11.4583 0.0000 -1 3 0 25.0516 0.5553 -10.6909 -23.6011 0 3 0 85.8175 2.1623 72.5502 0.0000 -2 4 0 660.7145 1.9242 -321.9837 563.4987 -1 4 0 51.1958 0.9861 49.8059 -11.1864 0 4 0 5.2971 6.5294 6.3601 0.0000 -2 5 0 20.2537 3.3100 -11.1053 -14.9655 -1 5 0 69.2938 1.3114 -17.7646 -72.3445 0 5 0 31.3234 4.5102 -32.2283 0.0000 -3 6 0 89.5196 1.8382 80.4278 -28.9890 -2 6 0 13.7467 12.8735 -2.9988 -9.1557 -1 6 0 58.7438 1.9611 -41.1820 -43.3391 0 6 0 365.6747 3.4588 359.1821 0.0000 -3 7 0 61.8208 2.0482 47.9183 24.3019 -2 7 0 53.7362 2.7464 -31.4536 39.2348 -1 7 0 37.2712 3.1191 -9.3293 35.5310 -4 8 0 300.3727 2.8366 -153.3078 -258.7926 -3 8 0 59.7353 2.4090 -25.5165 45.7223 -2 8 0 17.2097 8.3041 -7.0013 10.2983 -1 8 0 55.4375 2.4805 -44.5527 -35.9306 -4 9 0 12.7283 14.8558 13.9156 -10.7809 -3 9 0 44.2716 2.9263 44.3523 14.9062 -2 9 0 46.9064 4.9657 12.7877 -45.8242 -1 1 1 78.3750 0.7791 81.3831 0.0000 0 1 1 30.7275 0.5943 -17.0888 29.5986 -2 2 1 8.4604 1.4998 -8.9957 0.0000 -1 2 1 48.8571 0.3347 -16.1609 50.0237 0 2 1 208.1435 1.0741 107.9497 -186.9744 -3 3 1 59.6455 2.6195 50.8245 0.0000 -2 3 1 29.9992 0.6114 -21.8573 -21.5566 -1 3 1 30.3309 0.5714 -21.5353 18.5433 0 3 1 80.2833 2.7626 -35.1595 60.8981 -4 4 1 175.3815 1.0844 -179.5825 0.0000 -3 4 1 45.1826 0.8697 40.4913 -18.8113 -2 4 1 6.3945 12.5662 -14.3411 9.6905 -1 4 1 43.1212 0.9113 39.0820 -3.8058 -5 5 1 44.9013 2.6974 49.3346 0.0000 -4 5 1 47.9920 1.3048 53.2267 0.9612 -3 5 1 69.3338 0.8335 -36.8888 55.0440 -2 5 1 16.4619 3.6638 1.0188 -18.3203 -1 5 1 34.8992 1.2795 5.7718 -33.1259 0 5 1 50.3634 4.0590 -22.9943 39.8273 -5 6 1 11.7822 7.2713 -4.9738 -14.0809 -4 6 1 16.2041 8.2371 -11.8344 9.1678 -3 6 1 32.1602 4.2019 -25.9482 -11.6559 -2 6 1 119.4107 1.9424 64.6885 104.3242 -1 6 1 46.7200 2.1105 -35.9242 -32.0044 -7 7 1 48.5654 5.1899 46.0085 0.0000 -6 7 1 20.5142 8.1553 -27.3994 2.8199 -4 7 1 39.7197 3.2386 34.0473 -4.1836 -3 7 1 62.3655 2.3526 -20.1556 -50.5287 -2 7 1 67.4751 2.9832 -29.9398 -46.5474 -1 7 1 36.4916 3.4180 37.2181 7.5510 0 7 1 8.8086 13.7813 -3.6709 6.3582 -7 8 1 44.3506 3.1916 -10.8772 40.7805 -6 8 1 117.8987 1.7295 51.5713 -97.8610 -5 8 1 43.4968 3.4570 3.2659 39.3680 -4 8 1 8.1521 12.9508 7.6425 -8.4412 -3 8 1 15.4467 10.3826 -5.5395 18.5250 -2 8 1 5.9157 14.1553 6.3277 2.0740 -1 8 1 18.1637 8.3018 7.8706 21.2776 0 8 1 78.9035 6.4433 39.5208 -68.4521 -7 9 1 55.5793 3.7543 -29.8584 47.7680 -6 9 1 46.8161 2.6793 -27.7059 42.2550 -5 9 1 33.8218 5.0859 -16.2818 -36.8908 -4 9 1 12.5433 12.0911 6.2518 15.5697 -3 9 1 14.7005 11.3020 15.9683 14.6517 -2 9 1 30.8457 7.9858 -17.3182 -29.0515 -1 1 2 42.4534 2.5740 -46.9330 0.0000 0 1 2 111.9416 1.8958 -58.0343 -100.5185 -2 2 2 650.6752 4.1343 655.9272 0.0001 -1 2 2 56.6883 0.9322 -56.4749 -9.7666 0 2 2 8.4651 2.3351 -5.8764 -10.1783 -3 3 2 44.7058 3.4469 -45.9678 0.0000 -2 3 2 42.3624 1.0658 30.9933 31.8445 -1 3 2 40.9446 0.8910 -33.5814 21.3222 0 3 2 90.2766 7.1341 38.8137 67.2273 -3 4 2 98.3160 0.6824 -71.6988 -72.7772 -2 4 2 21.2187 3.2472 -15.4402 3.9887 -1 4 2 60.6743 0.9361 -17.6136 59.5114 0 4 2 494.5381 4.0081 -251.7522 -436.0477 -5 5 2 23.4667 5.9562 24.7517 0.0000 -4 5 2 59.1459 1.0953 10.6771 -57.6220 -3 5 2 77.1021 2.1214 16.9704 -75.1912 -2 5 2 121.5923 0.8441 122.1670 11.5760 -1 5 2 34.6978 1.7469 30.3121 14.4551 0 5 2 20.6449 12.2775 -9.0689 -15.7078 -6 6 2 13.4162 15.0757 12.5303 0.0000 -5 6 2 41.1717 2.3970 37.1395 6.1196 -4 6 2 410.4250 3.6026 -199.7991 347.8405 -3 6 2 43.8267 2.5322 42.1366 -7.9182 -2 6 2 7.3830 17.2273 7.4029 -2.8290 -1 6 2 65.5667 1.5867 -13.7436 67.8560 -7 7 2 66.2300 3.9584 -63.4996 0.0000 -6 7 2 74.3473 3.2565 -13.9680 -64.7271 -5 7 2 4.1240 15.0254 0.9764 -13.6411 -4 7 2 19.2042 10.4807 -20.5164 -7.7757 -3 7 2 48.2829 3.1446 -5.8801 -45.2789 -2 7 2 57.6188 2.7827 -55.8073 7.8969 -1 7 2 61.9304 2.0714 -49.6472 37.2697 0 7 2 70.0243 4.9382 -36.1271 -62.5740 -8 8 2 265.7461 7.1316 256.3355 0.0001 -7 8 2 58.3441 2.4952 -40.1128 -40.2433 -5 8 2 65.7971 2.2329 54.2221 -20.8137 -4 8 2 7.5811 9.9133 -7.7233 -2.9179 -3 8 2 50.0591 2.5716 -35.2787 -34.0229 -2 8 2 284.2604 3.0993 282.1272 -0.9023 -1 8 2 24.2218 4.7762 -18.2173 -24.9457 -7 9 2 30.8484 6.4127 -22.7286 23.7161 -6 9 2 57.0113 3.1419 50.0687 28.2603 -5 9 2 53.0403 3.5259 47.8091 35.1220 -4 9 2 49.3346 3.8360 -33.8822 39.3973 -3 9 2 11.4489 12.6472 -11.7063 12.4836 -1 2 3 74.3630 1.6230 -43.3878 -58.4977 0 2 3 5.7590 4.8234 -9.8877 0.0000 -3 3 3 129.3864 3.4700 106.9671 0.0000 -2 3 3 34.3833 1.0567 -2.8114 -34.8094 -1 3 3 4.3929 6.1165 -3.9416 0.3264 0 3 3 10.5808 6.6806 13.8725 0.0000 -4 4 3 8.5683 8.9016 11.2128 0.0000 -3 4 3 55.5600 1.2579 -12.2415 53.0358 -2 4 3 143.3057 1.0790 75.2430 -128.4612 -1 4 3 54.2150 1.0628 -2.3342 54.4018 0 4 3 10.3315 5.4631 -7.6090 0.0000 -4 5 3 48.3716 1.7213 -23.5332 -42.1886 -3 5 3 72.9738 2.3050 -45.7693 59.3427 -2 5 3 58.9233 2.0289 -35.8758 48.0654 -1 5 3 68.9578 1.1557 -26.9020 -70.7662 0 5 3 8.6563 12.9683 -24.0618 0.0000 -6 6 3 120.9844 3.8744 -117.7420 0.0000 -5 6 3 32.8481 4.7338 24.3599 -16.7041 -4 6 3 6.7151 10.7013 -2.7919 6.0062 -3 6 3 71.5981 3.2578 66.1421 -3.4294 -2 6 3 6.8891 9.1195 -4.5282 -2.7081 -1 6 3 28.2003 5.9804 26.4506 -17.2471 0 6 3 104.6900 6.0865 -103.5208 0.0000 -7 7 3 66.4336 2.9156 66.5017 0.0000 -6 7 3 45.7728 2.8503 44.1165 5.3027 -5 7 3 59.3019 4.0820 -31.2682 46.5028 -4 7 3 6.9061 15.2476 11.7851 -8.1231 -3 7 3 7.7046 14.5514 3.0360 -10.1487 -2 7 3 17.4667 7.8538 -12.3445 18.0643 -1 7 3 48.8051 2.7770 52.0338 10.7859 0 7 3 56.0171 3.0062 59.5217 0.0000 -7 8 3 43.7136 3.3060 -19.5501 -37.5308 -6 8 3 9.6853 10.8867 -3.8209 14.0780 -5 8 3 41.5462 2.7044 -30.4109 -25.8370 -4 8 3 103.0288 1.6712 49.4020 90.4868 -3 8 3 39.8912 2.7756 -28.7020 -29.8107 -2 8 3 7.3311 13.4600 -0.1894 8.1067 -1 8 3 32.4518 3.6583 -24.5635 -32.0817 -7 9 3 7.8407 17.9342 -5.4479 3.8383 -6 9 3 30.7832 5.2848 29.8493 0.9330 -5 9 3 64.4146 3.6420 -26.2811 -51.7457 -4 9 3 48.5479 4.7946 -24.1580 -43.9021 -3 9 3 28.7556 6.2120 31.0326 5.7884 0 2 4 478.0742 4.8539 -242.9486 420.7987 -3 3 4 95.4935 4.1799 -81.9676 0.0000 -2 3 4 106.3566 1.7104 -38.8255 -102.2469 -1 3 4 5.7895 8.3212 2.4694 -5.4797 0 3 4 48.0961 2.8819 19.3975 -33.5975 -4 4 4 433.4197 3.2288 447.4693 0.0001 -3 4 4 70.8309 1.2084 -55.8117 -34.4151 -1 4 4 60.6413 1.3236 60.3455 -15.9982 0 4 4 13.1354 7.8781 -7.9574 13.7826 -4 5 4 20.3940 3.1348 -17.4444 15.0696 -3 5 4 73.7214 2.3823 -40.3898 61.4675 -2 5 4 75.3644 2.7137 57.1955 50.7910 -1 5 4 59.5285 2.2687 45.5419 37.0293 0 5 4 83.0927 3.8021 -39.6785 68.7251 -5 6 4 68.6016 2.6268 -50.0360 -36.6388 -4 6 4 9.1315 10.0473 7.2404 7.6662 -3 6 4 40.5401 2.9789 -13.6471 32.8836 -2 6 4 360.8329 3.3005 -179.9926 -316.1614 -1 6 4 31.8582 4.8154 -5.7827 35.3619 -7 7 4 54.1073 6.6758 53.0740 0.0000 -6 7 4 64.5722 3.9803 -4.2809 -65.7677 -5 7 4 61.4352 2.3842 21.1517 -60.5652 -4 7 4 68.5857 3.7099 65.6023 18.5615 -3 7 4 6.5725 12.6820 8.4679 7.3397 -1 7 4 43.1415 2.9104 40.6359 12.0209 0 7 4 66.8270 4.2980 35.0196 -60.6557 -7 8 4 20.8125 7.2943 26.3345 0.2524 -6 8 4 291.6591 3.2516 -145.9470 249.6918 -5 8 4 52.1576 3.0688 52.7100 -20.4873 -4 8 4 13.4049 10.7380 12.9235 -4.2680 -3 8 4 35.0113 3.4403 -2.0629 35.6487 -2 8 4 7.5765 15.0021 -0.2643 -9.3855 -1 8 4 50.8403 3.1388 51.6903 -10.8241 -6 9 4 8.7092 16.3119 -11.5628 -9.5227 -5 9 4 46.9317 5.6055 -15.8062 -41.6471 -4 9 4 56.4250 4.9217 -57.8805 23.1348 -3 9 4 57.4167 4.2740 -49.1161 30.7587 -3 3 5 98.0498 6.5934 75.2046 0.0000 0 3 5 19.9855 12.6835 -17.5585 -30.4121 -3 4 5 70.6537 2.1569 -43.4244 -52.4880 -2 4 5 14.3242 7.8322 14.8791 2.9880 -1 4 5 52.2830 2.9878 -34.0221 -24.9356 0 4 5 107.1703 2.9829 55.6949 96.4667 -5 5 5 27.5743 8.2228 31.5637 -0.0001 -4 5 5 22.0892 3.4436 -15.0187 12.2058 -3 5 5 24.7416 3.5558 -22.6297 12.7928 -2 5 5 40.8847 3.2077 39.3579 7.0123 -1 5 5 61.1837 2.6091 -26.5981 -53.6123 0 5 5 43.1339 7.0629 -30.3184 -52.5131 -5 6 5 52.3554 4.8881 -6.4886 47.7524 -4 6 5 102.4332 1.6188 57.1502 -90.4367 -3 6 5 29.6033 3.5436 -5.3731 27.2169 -2 6 5 7.9835 11.1056 12.5873 4.9629 -1 6 5 58.8968 2.8290 -22.2778 44.6959 -6 7 5 36.3808 6.2931 -13.6267 -38.4380 -5 7 5 75.1573 6.2835 -38.0581 57.3667 -4 7 5 54.7791 7.5125 -33.9559 45.5807 -3 7 5 39.5246 4.2651 -17.6732 -29.6991 -2 7 5 15.8567 13.0776 15.3324 6.4816 -1 7 5 19.5219 15.5154 17.6316 24.1404 0 7 5 34.3178 10.7162 -14.6800 -25.4264 -7 8 5 16.6715 10.6703 16.2030 -14.7488 -6 8 5 8.4053 12.7747 1.2009 -14.0666 -5 8 5 45.9591 3.2239 49.1772 -4.7495 -4 8 5 8.3333 17.9316 -8.7755 -6.7161 -3 8 5 37.6769 4.9655 33.8732 -24.9067 -2 8 5 107.9647 5.5567 -106.9259 -3.1798 -1 8 5 38.8842 6.4565 42.8943 -11.9533 -7 9 5 32.6170 17.3168 -13.6771 22.9423 -6 9 5 12.3561 16.1104 6.2837 -15.6553 -5 9 5 16.6829 15.9665 12.3002 -13.3656 -4 9 5 30.6225 12.0101 -21.5507 23.4767 -3 9 5 32.5414 17.3666 55.6353 7.7416 0 4 6 6.8156 15.2354 16.1187 0.0000 -5 5 6 20.1136 7.5414 -26.3447 0.0000 -4 5 6 41.8108 5.6174 -10.4451 -45.1638 -3 5 6 19.2711 9.3435 -8.2032 -27.5298 -2 5 6 7.0680 15.4940 4.7874 -22.2216 -1 5 6 92.4005 8.6654 -30.4339 -77.0297 0 5 6 63.8040 7.9808 -60.9872 0.0000 -6 6 6 327.4182 7.5976 320.6429 0.0001 -5 6 6 74.6420 4.9068 -45.8745 -46.1113 -3 6 6 45.8454 5.3036 45.9557 -20.6995 -1 6 6 55.5693 12.0050 -35.3925 -41.2443 0 6 6 360.8543 9.5987 342.6357 0.0001 -6 7 6 8.0158 15.1079 -11.1720 26.8090 -5 7 6 67.3839 10.2674 -37.4723 57.9145 -4 7 6 71.3387 3.7947 56.0064 37.6477 -3 7 6 46.2333 7.0219 38.8750 13.7968 -2 7 6 40.0485 7.2638 -30.5970 42.1780 -1 7 6 34.6277 23.5210 -15.9586 32.0597 -6 8 6 6.1020 15.6822 -10.2074 10.7195 -5 8 6 42.8931 7.5595 -22.1677 42.2304 -4 8 6 302.3413 6.7127 -138.5752 -251.5562 -3 8 6 61.0068 5.2656 -19.5834 47.9965 -2 8 6 8.4120 12.9240 -3.2110 16.4833 -1 8 6 37.5311 11.4363 -35.9157 -24.1391 -5 9 6 9.3693 20.6514 15.2323 -8.1594 -4 9 6 8.8660 20.1521 10.0114 -3.5599 -2 7 7 70.7897 10.5208 -28.2800 -51.8024 -1 7 7 47.3038 11.9684 31.9848 0.8637 data_P = 7.42 GPa _cell_length_a 7.1700 _cell_length_b 7.1700 _cell_length_c 17.4060 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 1 0 30.0950 0.7864 -30.5528 0.0000 -1 2 0 111.6993 0.6464 -69.5659 -77.6006 0 2 0 11.6630 1.0288 11.6670 0.0000 -1 3 0 22.9941 0.6407 -12.5252 -17.7640 -1 4 0 50.6947 0.9704 47.9189 -2.2070 0 4 0 5.7278 6.5006 7.4854 0.0000 -1 5 0 46.0573 7.4983 -11.1807 -61.4305 -1 6 0 20.7190 7.7614 -25.4238 -35.8128 -4 8 0 228.8402 26.4685 -130.7749 -213.7204 -3 8 0 43.3464 2.0708 -21.6177 33.5249 -1 8 0 41.2680 2.1146 -33.6344 -24.3796 -4 9 0 7.6840 10.5021 12.6466 -10.1145 -3 9 0 31.0601 2.7436 27.7557 12.0003 -2 9 0 34.0555 3.9677 10.3398 -30.3558 -1 1 1 78.6474 0.6272 85.6672 0.0000 0 1 1 37.5801 1.9635 -20.7322 35.9091 -2 2 1 8.2606 1.5437 -9.1977 0.0000 -1 2 1 48.1918 0.4125 -20.0347 46.3363 0 2 1 213.0891 1.2550 103.6156 -179.4674 -2 3 1 30.3731 0.5962 -28.7978 -10.1538 -1 3 1 28.8155 0.5539 -20.7392 17.6107 -4 4 1 171.5487 0.9145 -167.8113 0.0000 -3 4 1 44.2969 0.7510 38.1285 -19.6351 -1 4 1 40.8363 1.0320 36.8807 13.6726 -4 5 1 40.8518 2.4429 44.7446 -0.1441 -1 5 1 32.7291 2.7006 1.1173 -30.0490 -5 6 1 18.7379 11.9428 9.6829 -18.3070 -1 6 1 20.1294 11.9789 -28.8920 -24.0543 -7 7 1 34.8959 3.3335 35.7238 0.0000 0 7 1 6.6950 10.6245 -3.1315 5.4239 -8 8 1 13.0801 16.6966 20.0008 0.0000 -7 8 1 36.1016 2.6850 -6.3306 31.0344 -6 8 1 95.8038 1.3308 39.5825 -77.9529 -5 8 1 29.9204 4.1589 2.1962 25.0869 -4 8 1 8.7718 9.6432 9.5976 -6.7919 -3 8 1 16.1926 5.5859 -16.2334 5.5949 -2 8 1 6.9565 11.8555 7.4717 5.3159 -1 8 1 15.1146 4.7558 4.2863 16.4667 0 8 1 62.0772 6.3990 31.5472 -54.6413 -7 9 1 40.5645 3.5386 -20.6538 32.7275 -6 9 1 35.9250 2.3276 -22.6704 27.7274 -5 9 1 28.3879 3.5217 -16.9880 -21.5599 -4 9 1 10.3741 9.3017 6.6923 10.9917 -3 9 1 15.1756 8.4211 13.1633 8.8956 -2 9 1 22.7613 6.6895 -11.4700 -15.2514 -1 1 2 44.2594 2.2891 -47.7993 0.0000 0 1 2 115.2776 1.9071 -60.0016 -103.9258 -2 2 2 649.5694 4.2514 648.4468 0.0001 -1 2 2 58.7831 1.0737 -61.2119 -1.3745 0 2 2 11.6706 1.6196 -5.7784 -10.0084 -3 3 2 48.5072 9.9579 -48.4719 0.0000 -2 3 2 42.6075 1.1110 29.2071 30.8031 -1 3 2 39.5042 0.8597 -27.4610 28.7109 0 3 2 46.3850 11.4982 33.1386 57.3977 -4 4 2 4.9599 8.4257 -0.2059 0.0000 -3 4 2 95.7856 0.6170 -63.3388 -67.7332 -2 4 2 9.0124 6.5191 -4.2852 -1.3666 -1 4 2 58.7692 0.9259 -16.1596 54.0853 0 4 2 473.1767 2.6822 -236.4690 -409.5765 -4 5 2 53.8584 0.9970 11.7476 -50.9243 -1 5 2 32.9750 1.4846 28.4074 13.1808 -7 7 2 52.4533 3.1783 -47.7525 0.0000 0 7 2 59.6126 3.5496 -26.2276 -45.4275 -8 8 2 202.7084 13.8343 201.7787 0.0000 -7 8 2 48.2685 2.0704 -31.3363 -30.4967 -5 8 2 53.1314 2.6871 40.6655 -14.5868 -4 8 2 6.8520 9.1263 -10.6068 7.1540 -3 8 2 34.6372 2.3378 -24.2878 -25.4794 -2 8 2 232.9581 1.9745 225.5989 -0.9451 -1 8 2 22.4448 3.7786 -11.9808 -21.0419 -7 9 2 17.7223 8.8300 -12.7551 14.0150 -6 9 2 45.2647 2.2089 34.3824 19.4631 -5 9 2 39.7597 2.8375 32.8156 25.3337 -4 9 2 35.9804 3.2807 -24.6271 26.3846 -3 9 2 8.9494 9.5618 -4.4946 13.8868 -2 9 2 6.7626 14.7087 6.7864 2.3304 -1 2 3 75.0014 1.3292 -34.0826 -62.1884 0 2 3 6.9308 5.4498 -10.6102 0.0000 -2 3 3 25.2454 2.9362 -7.6840 -29.8402 -1 3 3 4.0766 9.2005 -11.3433 6.5446 -4 4 3 10.6997 5.5602 4.4034 0.0000 -3 4 3 53.2509 1.1017 -7.9074 50.9098 -2 4 3 142.2374 1.1547 70.2732 -117.8531 -1 4 3 55.2567 1.2738 5.6763 53.4749 -4 5 3 46.1187 1.5579 -34.3850 -25.2029 -1 5 3 64.3629 1.0714 -34.8757 -55.2564 -4 6 3 6.0552 9.9731 -3.8845 6.5437 -2 6 3 6.2493 8.5239 1.6057 -2.9560 -7 7 3 56.3751 3.2741 52.4409 0.0000 -5 7 3 23.8605 9.1964 -15.1503 31.2354 0 7 3 51.7081 4.8738 48.8560 0.0000 -7 8 3 34.9954 2.6336 1.1638 -34.1936 -6 8 3 11.8514 8.8595 -5.7593 7.7121 -5 8 3 29.7697 2.8883 -25.8581 -17.3478 -4 8 3 84.2836 1.6713 41.9165 80.3508 -3 8 3 22.8976 4.0241 -21.7183 -18.7042 -2 8 3 6.4111 8.6015 1.1083 6.4596 -1 8 3 25.4161 3.0805 -5.8346 -29.9535 -6 9 3 22.2124 5.0227 16.3988 -11.0760 -5 9 3 44.3821 3.9019 -20.1280 -37.9310 -4 9 3 38.3785 3.7968 -17.8778 -35.1024 -3 9 3 19.1118 5.5823 17.0443 -6.3520 0 2 4 478.6554 4.3020 -230.3913 399.0493 -4 4 4 414.3544 4.5111 416.1025 0.0002 -3 4 4 64.9163 1.3922 -61.9498 -25.5670 -2 4 4 5.1804 5.9749 1.4472 9.8266 -1 4 4 59.0892 1.4484 59.5926 -1.3199 0 4 4 12.8883 7.4415 -5.9747 10.3485 -4 5 4 22.6921 2.6393 -13.3621 14.8070 -3 5 4 61.4268 3.8531 -33.1737 58.4676 -2 5 4 73.0747 3.0440 50.1890 54.3620 -1 5 4 55.4322 2.4020 43.5587 35.5789 -4 6 4 9.1436 8.3712 9.2442 -0.3131 -3 6 4 25.1226 5.2925 -9.6732 30.8062 -2 6 4 325.5447 4.0178 -158.8806 -284.2101 -7 7 4 37.9175 3.7113 37.8580 0.0000 -5 7 4 56.3309 3.0322 15.2880 -46.2560 -2 7 4 6.4692 12.1490 4.5919 -4.9784 0 7 4 54.7352 3.5458 25.9596 -44.9634 -7 8 4 15.3853 7.6116 18.5825 1.5265 -6 8 4 237.5285 1.1365 -118.0864 198.1597 -5 8 4 41.7295 2.3442 39.9597 -18.7327 -4 8 4 8.3702 14.9897 -1.3087 -7.0935 -3 8 4 22.3403 4.3778 -8.5534 24.7824 -2 8 4 9.9386 8.7637 -6.5138 -9.8378 -1 8 4 40.2785 3.1580 38.5135 -12.7074 -6 9 4 6.6573 12.4871 -10.0766 -3.8804 -5 9 4 32.1032 4.6224 -11.5257 -28.1990 -4 9 4 48.3710 5.6336 -42.7691 14.4077 -3 9 4 40.3995 6.3895 -34.6448 21.2652 -3 4 5 68.6517 2.4094 -29.0122 -58.0905 -2 4 5 16.3767 6.1791 13.7558 10.3542 -1 4 5 52.4686 2.9681 -36.7690 -29.4185 -4 5 5 16.0826 5.3005 -14.3018 10.5699 -3 5 5 21.9953 3.5790 -17.7857 12.8091 -2 5 5 43.8702 2.8540 37.6050 0.1425 -1 5 5 54.1460 4.2424 -13.5741 -47.1135 -3 6 5 26.2268 3.4311 -0.1019 22.9460 0 7 5 22.1230 9.9678 -10.6731 -18.4863 -7 8 5 12.0833 9.4467 16.6919 -10.3968 -6 8 5 8.2703 8.9240 2.8960 -13.5016 -5 8 5 35.3217 3.1907 37.5044 11.2515 -4 8 5 8.2396 10.9723 -9.8380 -5.7496 -3 8 5 29.3085 4.5098 27.7682 -19.1857 -2 8 5 84.9599 2.2845 -89.0269 -4.0887 -1 8 5 24.3688 6.3491 28.4202 -10.9443 -6 9 5 6.7890 12.7778 -0.0187 -14.1676 -5 9 5 12.0411 10.8510 4.2898 -11.3658 -4 9 5 18.0541 13.6757 -7.9051 17.6464 -3 9 5 30.9982 9.2847 36.8509 8.6139 -1 4 6 39.2690 5.5424 46.2133 -7.9415 -5 5 6 11.5607 9.4900 -19.8634 -0.0001 -3 5 6 21.8436 7.0851 -5.0610 -16.1067 -2 5 6 14.0478 9.8240 -0.4609 -17.6497 0 5 6 51.3679 8.0380 -58.2336 0.0000 -6 6 6 247.7610 43.7269 276.0499 0.0001 -7 8 6 22.7768 5.5822 -22.5225 -17.0766 -6 8 6 6.2899 12.2359 -6.5752 5.0499 -5 8 6 33.3784 5.1821 -19.6928 28.4389 -4 8 6 239.1144 1.5589 -113.5396 -205.9320 -3 8 6 34.4333 7.9586 -11.9275 35.9564 -2 8 6 8.2661 10.8018 2.1472 9.7928 -1 8 6 26.3637 7.8717 -27.0485 -15.5456 -1 7 7 30.1262 10.6662 18.1151 -11.2498 -3 8 7 28.8945 13.9348 -18.1382 7.8093