Table 4. Observed and calculated structure factors. ------ Natural Beryl - Gatta et al. 2005 - Am. Mineralogists # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_new _shelx_title ' DMACA bei RT' _shelx_refln_list_code 3 _shelx_F_calc_maximum 231.16 _exptl_crystal_F_000 0.00 _reflns_d_resolution_high 0.8056 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z' '-y, x-y, z' '-x, -y, z' '-x+y, -x, z' 'y, -x+y, z' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'y, x, -z+1/2' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' '-x+y, -x, -z' 'y, -x+y, -z' 'x, y, -z' 'x-y, x, -z' '-y, x-y, -z' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-y, -x, z-1/2' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 9.2099 _cell_length_b 9.2099 _cell_length_c 9.1894 _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 57.4644 0.2180 -57.5209 0.0000 -1 2 0 34.1499 0.2826 -34.5791 0.0000 0 2 0 23.8854 0.3618 23.9855 0.0000 -1 3 0 8.3455 2.2821 1.5807 0.0000 0 3 0 22.1799 0.4216 -21.6650 0.0000 -2 4 0 11.4772 0.7915 11.5333 0.0000 -1 4 0 34.7569 0.2362 35.1627 0.0000 0 4 0 11.4907 2.6770 5.8312 0.0000 -2 5 0 32.0869 0.4486 -30.9857 0.0000 -1 5 0 40.9980 0.4797 41.6958 0.0000 0 5 0 100.9557 0.5307 -101.7861 0.0000 -3 6 0 72.4872 0.4728 -71.4608 0.0000 -2 6 0 44.2581 0.4131 45.1042 0.0000 -1 6 0 42.2375 0.5735 -41.7334 0.0000 0 6 0 113.8209 0.5929 115.6767 0.0000 -3 7 0 12.7983 2.9964 6.4303 0.0000 -2 7 0 60.4155 0.3859 62.4764 0.0000 -1 7 0 49.0971 0.6253 -48.4545 0.0000 0 7 0 69.8632 0.5230 -67.8104 0.0000 -4 8 0 26.2667 1.0824 -25.6051 0.0000 -3 8 0 31.8172 0.6088 -30.6276 0.0000 -2 8 0 94.8590 0.3481 95.5301 0.0000 -1 8 0 21.9128 0.9663 -20.4872 0.0000 0 8 0 134.1991 0.8723 130.5117 0.0000 -3 9 0 26.4754 2.7486 -25.9936 0.0000 -2 9 0 20.0377 3.6077 -17.9239 0.0000 -1 3 1 49.2689 0.1404 49.4000 0.0000 -1 4 1 69.1230 0.1434 -69.8175 0.0000 -1 5 1 24.1121 0.4953 -24.2195 0.0000 -2 6 1 26.0985 0.4259 25.9097 0.0000 -1 6 1 14.7593 2.6206 -8.6899 0.0000 -3 7 1 15.9875 0.7028 -15.8422 0.0000 -2 7 1 76.1101 0.2682 76.7593 0.0000 -1 7 1 16.8431 1.0930 -17.6931 0.0000 -2 8 1 25.2164 0.5313 -25.8113 0.0000 -1 8 1 29.1929 0.5018 -29.0392 0.0000 -4 9 1 29.2829 1.7930 -31.4707 0.0000 -3 9 1 33.2120 2.3083 -33.1193 0.0000 -2 9 1 38.5338 2.0528 -37.2980 0.0000 -3 10 1 78.6369 1.6275 76.5586 0.0000 0 0 2 22.9953 0.6144 22.2332 0.0000 0 1 2 45.3365 0.1841 44.1442 0.0000 -1 2 2 46.9803 0.1923 -45.2532 0.0000 0 2 2 85.4976 0.1843 -83.0792 0.0000 -1 3 2 28.6685 0.1783 27.9646 0.0000 0 3 2 35.7956 0.2417 35.2121 0.0000 -2 4 2 31.0993 0.4767 -31.0608 0.0000 -1 4 2 29.8166 0.4346 29.4296 0.0000 0 4 2 32.7031 0.5511 -33.0895 0.0000 -2 5 2 12.1250 2.5813 -6.0959 0.0000 -1 5 2 12.7819 1.0151 -10.5712 0.0000 -3 6 2 29.5110 0.6046 -30.5098 0.0000 -2 6 2 14.5284 1.0985 -12.0255 0.0000 -1 6 2 38.2291 0.4363 37.7020 0.0000 0 6 2 133.8629 0.4253 -134.8740 0.0000 -2 7 2 47.9734 0.3593 47.0717 0.0000 -1 7 2 27.1423 0.6470 25.8791 0.0000 0 7 2 20.8362 0.8712 19.8412 0.0000 -4 8 2 75.6864 0.4219 -76.7854 0.0000 -3 8 2 33.2900 0.4501 33.0515 0.0000 -2 8 2 30.5974 0.4640 -30.9042 0.0000 -1 8 2 14.9641 2.0833 8.5487 0.0000 -1 3 3 59.1036 0.1426 -58.3914 0.0000 -1 4 3 36.1698 0.3618 36.3484 0.0000 -2 5 3 55.7008 0.2476 -55.6103 0.0000 -1 5 3 71.9711 0.2897 -72.0492 0.0000 -2 6 3 22.4108 0.5215 21.6338 0.0000 -1 6 3 39.0826 0.4115 38.9477 0.0000 -3 7 3 111.8404 0.2722 112.3811 0.0000 -2 7 3 14.7026 3.4486 5.1301 0.0000 -1 7 3 14.4772 2.3584 9.7915 0.0000 -3 8 3 42.9071 0.3842 -42.8989 0.0000 -2 8 3 31.4631 0.5077 -31.2278 0.0000 -1 8 3 53.7217 0.9486 -52.0834 0.0000 -4 9 3 17.8259 4.0116 -15.8686 0.0000 -2 9 3 60.1429 1.6718 54.4891 0.0000 -3 10 3 39.9175 2.6140 -40.3298 0.0000 0 0 4 62.4099 0.5076 61.0625 0.0000 0 1 4 33.8719 0.2400 34.0319 0.0000 -1 2 4 44.0837 0.9630 -48.9085 0.0000 0 2 4 12.7999 1.7899 -11.3475 0.0000 -1 3 4 16.6359 0.7864 -17.4136 0.0000 0 3 4 66.2621 0.3831 65.0005 0.0000 -2 4 4 132.3802 0.4190 129.3638 0.0000 -1 4 4 33.8335 0.3863 -34.1764 0.0000 0 4 4 68.4145 0.4156 67.5412 0.0000 -2 5 4 50.0803 0.3211 -50.9566 0.0000 -1 5 4 31.1895 0.4765 -32.0528 0.0000 0 5 4 16.1027 1.1964 -15.4754 0.0000 -3 6 4 13.4388 1.2963 -10.1794 0.0000 -2 6 4 76.7497 0.2909 76.7035 0.0000 -1 6 4 19.5864 0.9107 17.1020 0.0000 0 6 4 82.2628 0.3598 -81.5372 0.0000 -3 7 4 63.5201 0.2894 -64.0387 0.0000 -2 7 4 40.8354 0.3660 40.3808 0.0000 -4 8 4 70.7510 0.4673 69.5871 0.0000 -1 8 4 21.0570 3.6830 20.5799 0.0000 -4 9 4 59.2850 1.1564 -58.6847 0.0000 -3 9 4 31.2581 2.8794 27.4226 0.0000 -4 10 4 61.7920 1.6119 66.4601 0.0000 -3 10 4 64.8752 1.8582 -63.1795 0.0000 -1 4 5 15.9433 0.9864 -14.5831 0.0000 -2 5 5 30.0953 0.4428 -30.0874 0.0000 -1 5 5 47.1228 0.3998 -47.2154 0.0000 -2 6 5 24.9287 0.6366 25.0647 0.0000 -1 6 5 15.9625 1.0561 14.8476 0.0000 -3 7 5 45.8312 0.3535 45.5486 0.0000 -2 7 5 37.5430 0.4228 37.0110 0.0000 -3 8 5 17.7779 4.0332 -17.8408 0.0000 -1 8 5 42.4779 1.5773 -40.0975 0.0000 -4 9 5 21.4022 3.0227 -21.8535 0.0000 -4 10 5 24.1255 4.1986 16.3173 0.0000 -1 2 6 38.4076 1.1480 -37.3932 0.0000 0 2 6 60.6617 0.6856 -62.4521 0.0000 -1 3 6 35.9832 0.5006 36.6646 0.0000 0 3 6 11.9451 3.1572 -9.4636 0.0000 -2 4 6 87.9056 0.4266 -88.4177 0.0000 -1 4 6 57.7781 0.3621 58.3960 0.0000 0 4 6 64.0386 0.5134 -63.1500 0.0000 -2 5 6 12.6154 3.4387 5.0223 0.0000 -1 5 6 28.4644 0.4395 28.6985 0.0000 0 5 6 46.5576 0.4611 -46.5732 0.0000 -3 6 6 59.8018 0.3896 -58.7600 0.0000 -2 6 6 26.4856 0.5191 -26.3261 0.0000 -1 6 6 14.6501 3.6576 8.4446 0.0000 0 6 6 33.5676 1.2823 -32.3145 0.0000 -3 7 6 31.3683 1.2349 33.1131 0.0000 -2 7 6 50.2604 0.8877 51.7662 0.0000 -4 8 6 121.3965 0.5315 -117.6610 0.0000 -4 9 6 30.6310 3.1882 30.8398 0.0000 -3 9 6 21.1448 4.7123 -15.8567 0.0000 -1 3 7 72.8263 0.4290 73.6941 0.0001 -1 4 7 87.9712 0.2434 -87.1849 -0.0001 -2 5 7 15.6419 2.3054 10.1364 0.0000 -1 5 7 15.8556 1.3752 -10.4858 0.0000 -2 6 7 24.9450 1.7616 23.7340 0.0000 -1 6 7 21.9668 2.3649 -20.7005 0.0000 -3 7 7 47.1050 1.1709 -46.6219 -0.0001 -2 7 7 89.2273 0.4852 87.7308 0.0000 -1 7 7 23.9499 3.8068 -22.4456 0.0000 -3 8 7 24.5536 3.7530 18.9921 0.0000 0 0 8 229.6064 0.7309 231.1649 0.0000 0 1 8 30.9315 0.4983 -30.7091 0.0000 -1 2 8 30.1672 0.5222 -30.3433 0.0000 0 2 8 19.1842 0.7874 16.9878 0.0000 -2 4 8 37.9854 0.5542 37.9953 0.0000 -1 4 8 19.1526 1.2894 16.5048 0.0000 0 4 8 18.8386 3.9235 18.1257 0.0000 -2 5 8 30.9036 1.4648 -33.7824 0.0000 -1 5 8 17.4326 3.1538 18.6859 0.0000 0 5 8 73.4716 1.4957 -70.3532 0.0000 -3 6 8 50.4432 1.9361 -49.2983 0.0000 -2 6 8 51.2838 1.3391 48.5180 0.0000 0 6 8 60.8949 1.3086 60.5718 0.0000 -2 7 8 49.3773 1.2933 50.3934 0.0000 -1 7 8 40.6542 1.8520 -37.2841 0.0000 0 7 8 44.1308 2.6547 -44.9167 0.0000 -1 5 9 46.4759 1.6042 -47.4236 0.0000 -1 6 9 19.2386 5.1076 16.9555 0.0000 -3 7 9 59.4335 1.5172 58.2343 0.0000