#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217766.hkl $ #------------------------------------------------------------------------------ # # 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_2217766_Fobs loop_ _publ_author_name 'Bindi, Luca' 'Catelani, Tiziano' 'Chelazzi, Laura' 'Bonazzi, Paola' _publ_section_title ; Reinvestigation of the crystal structure of lautite, CuAsS ; _journal_coeditor_code FI2059 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i22 _journal_volume 64 _journal_year 2008 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.3470 _cell_length_b 3.7533 _cell_length_c 5.4530 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.6195 _[local]_cod_data_source_file fi2059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lautite in P n m a' _shelx_refln_list_code 3 _shelx_F_calc_maximum 206.01 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 23.9889 1.4274 28.8022 0.0000 4 0 0 39.9486 0.5513 45.4328 0.0000 6 0 0 158.2086 5.8956 190.1460 0.0000 8 0 0 5.4972 1.7662 -4.5252 0.0000 10 0 0 25.2560 1.3127 25.6459 0.0000 12 0 0 75.4295 2.8435 78.4540 0.0000 14 0 0 20.0564 1.5462 -18.9031 0.0000 16 0 0 3.1185 3.5823 3.2251 0.0000 18 0 0 24.2458 1.8919 21.7646 0.0000 2 1 0 59.3170 1.0564 -56.1105 0.0000 4 1 0 12.5737 0.5055 13.6666 0.0000 6 1 0 61.1957 1.5494 -64.6348 0.0000 8 1 0 51.3115 0.9702 -55.8073 0.0000 10 1 0 21.0464 0.6598 -21.8042 0.0000 12 1 0 63.0857 1.9160 -63.6900 0.0000 14 1 0 31.1086 1.1058 -30.8257 0.0000 16 1 0 25.1731 0.9099 -23.7311 0.0000 18 1 0 43.0799 1.3708 -37.9439 0.0000 0 2 0 215.4834 4.8644 -205.6130 0.0000 2 2 0 28.5934 0.6617 -26.2611 0.0000 4 2 0 41.3478 0.7862 -38.9729 0.0000 6 2 0 146.2254 2.7955 -148.9831 0.0000 8 2 0 0.9277 2.3344 0.5927 0.0000 10 2 0 21.4167 0.7167 -21.7785 0.0000 12 2 0 63.5306 0.9666 -66.6072 0.0000 14 2 0 13.9937 1.1463 15.5548 0.0000 16 2 0 2.8231 3.0520 -2.7507 0.0000 2 3 0 32.9416 0.6341 31.3413 0.0000 4 3 0 4.0503 2.1995 -1.9318 0.0000 6 3 0 44.3426 0.9635 42.9004 0.0000 8 3 0 36.5602 0.9202 36.3779 0.0000 10 3 0 20.4070 0.7822 20.2904 0.0000 12 3 0 44.6527 1.5810 46.9445 0.0000 14 3 0 23.0180 0.9704 23.5017 0.0000 0 4 0 114.0881 1.9065 111.3581 0.0000 2 4 0 21.5028 0.7585 20.9720 0.0000 4 4 0 25.9486 0.7514 26.0518 0.0000 6 4 0 89.4565 1.2734 87.2051 0.0000 8 4 0 3.0009 2.7880 3.3474 0.0000 10 4 0 14.3614 1.0851 14.4314 0.0000 12 4 0 41.4213 0.8248 43.2183 0.0000 2 5 0 9.4750 1.5561 -12.0403 0.0000 4 5 0 6.4511 2.1736 -4.3670 0.0000 6 5 0 22.0379 1.1760 -23.3632 0.0000 8 5 0 18.1516 1.0762 -19.3870 0.0000 10 5 0 13.9331 1.4046 -14.8669 0.0000 0 6 0 54.6288 1.1562 -54.8152 0.0000 2 6 0 12.0117 1.5344 -13.3843 0.0000 1 0 1 14.7338 0.6873 -14.3152 0.0000 2 0 1 6.0463 0.8681 -6.4225 0.0000 3 0 1 156.5626 4.2770 -172.8397 0.0000 4 0 1 27.8609 0.7670 -28.5447 0.0000 5 0 1 9.1728 0.6225 10.1255 0.0000 6 0 1 39.2192 0.8507 -43.9562 0.0000 7 0 1 20.9416 0.5901 -21.5254 0.0000 8 0 1 26.7836 0.7469 -28.3688 0.0000 9 0 1 78.8126 2.0875 -84.8082 0.0000 10 0 1 37.7084 1.4163 -39.1838 0.0000 11 0 1 18.3515 0.7237 18.1683 0.0000 12 0 1 43.4991 1.3339 -43.6030 0.0000 13 0 1 11.2858 1.7535 -10.4005 0.0000 14 0 1 21.1381 0.8689 -19.8770 0.0000 15 0 1 30.1677 1.7176 -28.3641 0.0000 16 0 1 29.1118 0.9586 -28.6352 0.0000 17 0 1 17.7277 1.0809 16.5618 0.0000 18 0 1 28.3681 1.4843 -25.9291 0.0000 0 1 1 181.2511 3.5307 -169.0831 0.0000 1 1 1 61.2228 0.8196 -56.3619 0.0000 2 1 1 44.3809 0.9312 -42.1690 0.0000 3 1 1 29.1741 0.6832 28.0456 0.0000 4 1 1 42.3737 1.4255 -42.9305 0.0000 5 1 1 54.2545 1.5575 59.6661 0.0000 6 1 1 104.3426 3.7445 -114.0769 0.0000 7 1 1 18.5838 0.6281 -19.8549 0.0000 8 1 1 14.6916 0.4927 -15.4575 0.0000 9 1 1 45.8369 0.6540 48.2121 0.0000 10 1 1 18.4570 0.5457 -18.2521 0.0000 11 1 1 33.4646 0.5841 34.9198 0.0000 12 1 1 48.4562 0.7435 -49.9790 0.0000 13 1 1 3.4403 2.1816 3.2550 0.0000 14 1 1 5.2592 1.6261 4.5071 0.0000 15 1 1 37.0395 0.6702 35.0430 0.0000 16 1 1 2.5760 2.5863 0.6607 0.0000 17 1 1 16.7346 0.7918 14.8764 0.0000 1 2 1 15.0419 0.3975 13.5316 0.0000 2 2 1 7.7450 0.6411 7.5403 0.0000 3 2 1 130.0648 1.3838 126.0481 0.0000 4 2 1 23.7378 0.3677 22.4533 0.0000 5 2 1 6.4173 0.8043 -4.1413 0.0000 6 2 1 35.3166 0.5230 35.5014 0.0000 7 2 1 19.3633 0.5925 18.6657 0.0000 8 2 1 22.2090 0.5866 22.7226 0.0000 9 2 1 65.7156 1.0535 69.3390 0.0000 10 2 1 32.8945 0.5772 34.6935 0.0000 11 2 1 13.3509 0.7084 -13.9958 0.0000 12 2 1 35.9243 0.5701 37.4378 0.0000 13 2 1 8.4983 1.1079 8.9048 0.0000 14 2 1 17.8136 0.7430 17.3050 0.0000 15 2 1 24.1911 0.6452 24.4369 0.0000 16 2 1 27.1466 0.6484 25.5857 0.0000 17 2 1 15.2681 0.9806 -14.2671 0.0000 0 3 1 105.7247 1.0016 100.8923 0.0000 1 3 1 32.2128 0.5286 29.6854 0.0000 2 3 1 32.7372 0.3892 30.7656 0.0000 3 3 1 18.3707 0.4690 -17.3257 0.0000 4 3 1 31.6850 0.5371 30.7519 0.0000 5 3 1 36.7043 0.9023 -35.9506 0.0000 6 3 1 78.1898 1.0001 77.5806 0.0000 7 3 1 8.8996 0.8050 8.2578 0.0000 8 3 1 13.9986 0.6678 12.5785 0.0000 9 3 1 33.0456 0.6770 -33.5873 0.0000 10 3 1 13.2503 0.7411 13.4469 0.0000 11 3 1 24.4228 0.6584 -24.8496 0.0000 12 3 1 35.4523 0.8992 37.3051 0.0000 13 3 1 4.9367 1.9106 -4.2825 0.0000 14 3 1 5.7139 1.8244 -2.8829 0.0000 15 3 1 26.5008 0.6646 -26.7629 0.0000 1 4 1 12.6458 0.9874 -11.8846 0.0000 2 4 1 3.3114 2.2173 -1.5908 0.0000 3 4 1 72.0609 0.8534 -68.6734 0.0000 4 4 1 18.2725 0.5903 -16.9224 0.0000 5 4 1 2.7566 2.3161 -1.8881 0.0000 6 4 1 21.6263 0.5767 -21.5965 0.0000 7 4 1 12.7429 1.0510 -12.6283 0.0000 8 4 1 13.9889 0.9970 -13.1942 0.0000 9 4 1 42.5160 0.7862 -42.0986 0.0000 10 4 1 23.7877 0.6155 -24.4050 0.0000 11 4 1 7.7306 1.2715 7.1025 0.0000 12 4 1 23.5216 0.6826 -25.0950 0.0000 13 4 1 7.6569 1.2924 -6.0221 0.0000 0 5 1 53.9117 0.7411 -54.0881 0.0000 1 5 1 11.6256 0.9383 -11.3860 0.0000 2 5 1 18.7452 0.6939 -18.2743 0.0000 3 5 1 8.9068 1.2020 8.9589 0.0000 4 5 1 18.2614 0.7346 -17.9058 0.0000 5 5 1 17.8413 0.7395 17.2699 0.0000 6 5 1 42.9078 0.5578 -43.3458 0.0000 7 5 1 1.2584 2.5895 -1.2674 0.0000 8 5 1 9.4109 1.1853 -8.5481 0.0000 9 5 1 18.5008 0.7628 19.0039 0.0000 10 5 1 6.8028 1.7853 -8.4446 0.0000 1 6 1 6.0082 2.5929 7.9006 0.0000 0 0 2 4.8459 1.5626 6.5184 0.0000 1 0 2 20.1361 1.1017 -19.9164 0.0000 2 0 2 56.2706 1.4702 -52.4839 0.0000 3 0 2 34.1414 1.3407 33.2420 0.0000 4 0 2 29.6062 1.4344 -30.3851 0.0000 5 0 2 47.2800 1.6620 49.3802 0.0000 6 0 2 5.6850 1.2050 4.0166 0.0000 7 0 2 17.1642 0.9487 18.4523 0.0000 8 0 2 35.2896 1.2915 -38.6641 0.0000 9 0 2 56.1806 0.9696 58.8077 0.0000 10 0 2 4.2677 1.8119 -3.2886 0.0000 11 0 2 39.1759 1.5348 39.6184 0.0000 12 0 2 3.2143 2.6153 -1.6372 0.0000 13 0 2 29.4580 0.7266 28.9330 0.0000 14 0 2 17.3180 1.0025 -16.6472 0.0000 15 0 2 45.7885 1.2885 43.5036 0.0000 16 0 2 7.6978 2.0235 6.8695 0.0000 17 0 2 22.8196 1.3279 20.4460 0.0000 1 1 2 44.7952 3.8366 49.3905 0.0000 2 1 2 59.8586 4.7813 -64.5255 0.0000 3 1 2 155.5694 10.7788 168.7153 0.0000 4 1 2 73.3253 4.4139 77.2850 0.0000 5 1 2 26.0806 1.2816 26.3670 0.0000 6 1 2 2.7275 1.7534 -2.2622 0.0000 7 1 2 36.0525 1.0839 37.4309 0.0000 8 1 2 23.3461 0.5269 -25.0802 0.0000 9 1 2 84.4606 1.1700 91.0383 0.0000 10 1 2 51.3689 0.7747 53.4034 0.0000 11 1 2 1.9821 2.1287 -0.8729 0.0000 12 1 2 0.0000 2.4419 -0.9316 0.0000 13 1 2 11.6989 0.8513 11.1873 0.0000 14 1 2 4.5373 1.8931 -5.1284 0.0000 15 1 2 32.9344 0.6974 31.4964 0.0000 16 1 2 29.8585 0.6469 28.0343 0.0000 17 1 2 13.6976 0.9313 -12.3102 0.0000 0 2 2 3.0401 1.9624 -3.2325 0.0000 1 2 2 17.0246 1.6068 14.1154 0.0000 2 2 2 42.9898 0.5369 40.0076 0.0000 3 2 2 27.5923 0.6481 -26.0613 0.0000 4 2 2 24.6854 0.8784 23.8714 0.0000 5 2 2 38.6917 0.8380 -38.3395 0.0000 6 2 2 0.8213 1.9693 -0.2586 0.0000 7 2 2 18.3854 0.6702 -18.4047 0.0000 8 2 2 29.8174 1.2065 30.6963 0.0000 9 2 2 46.9442 1.2648 -49.3149 0.0000 10 2 2 2.1172 2.1681 2.7161 0.0000 11 2 2 32.5339 1.0359 -33.4540 0.0000 12 2 2 0.0000 2.2974 2.3199 0.0000 13 2 2 25.7792 0.7997 -26.1300 0.0000 14 2 2 14.1519 0.8372 14.0315 0.0000 15 2 2 39.0000 0.6776 -38.1382 0.0000 16 2 2 7.7286 1.4142 -5.9326 0.0000 1 3 2 39.0060 0.5125 -36.7533 0.0000 2 3 2 41.4790 0.6156 38.1976 0.0000 3 3 2 114.2681 1.1251 -109.4741 0.0000 4 3 2 50.6445 0.5773 -48.3605 0.0000 5 3 2 23.1625 0.5174 -22.0112 0.0000 6 3 2 2.0955 2.1885 0.2461 0.0000 7 3 2 27.1687 0.6318 -27.5645 0.0000 8 3 2 16.2047 0.6388 16.6703 0.0000 9 3 2 64.0746 1.4545 -65.1589 0.0000 10 3 2 36.4582 0.6832 -37.8417 0.0000 11 3 2 1.6981 2.4520 -0.9135 0.0000 12 3 2 0.9306 2.5648 -0.1714 0.0000 13 3 2 8.8116 1.1794 -8.5814 0.0000 14 3 2 4.2645 2.8573 3.5695 0.0000 15 3 2 23.6355 0.6986 -24.0720 0.0000 0 4 2 3.0754 3.1045 -4.0157 0.0000 1 4 2 3.2591 2.3150 -3.2658 0.0000 2 4 2 22.3267 0.6932 -21.1213 0.0000 3 4 2 15.8938 0.6461 15.3277 0.0000 4 4 2 13.6945 0.9955 -13.1440 0.0000 5 4 2 20.6800 0.8521 20.5228 0.0000 6 4 2 0.0000 2.3568 -3.8840 0.0000 7 4 2 15.5462 0.6932 15.4881 0.0000 8 4 2 17.8285 0.7221 -17.5367 0.0000 9 4 2 31.7435 0.5687 31.5273 0.0000 10 4 2 5.5918 1.6465 -1.7939 0.0000 11 4 2 20.7132 0.8914 21.8928 0.0000 12 4 2 4.7614 2.1426 -2.7074 0.0000 13 4 2 16.6901 0.9243 19.3800 0.0000 1 5 2 21.9921 0.8204 22.3464 0.0000 2 5 2 19.0453 0.7919 -18.8395 0.0000 3 5 2 59.2107 0.5589 59.0710 0.0000 4 5 2 24.9104 0.6575 24.7338 0.0000 5 5 2 14.3046 0.9225 14.8060 0.0000 6 5 2 0.0000 2.6128 0.6968 0.0000 7 5 2 17.0363 0.8899 16.8371 0.0000 8 5 2 8.3177 1.3586 -8.5770 0.0000 9 5 2 35.8403 0.6876 37.6533 0.0000 1 0 3 84.1476 2.2272 79.1062 0.0000 2 0 3 72.1283 1.9669 -69.1470 0.0000 3 0 3 87.8785 2.8542 83.6632 0.0000 4 0 3 56.7971 0.9340 56.1890 0.0000 5 0 3 69.8195 2.5930 69.3371 0.0000 6 0 3 28.8353 0.6701 -28.0443 0.0000 7 0 3 40.0046 1.1987 41.2793 0.0000 8 0 3 44.9094 1.4596 -47.1463 0.0000 9 0 3 45.9179 1.3643 48.7408 0.0000 10 0 3 25.3962 0.7006 25.6585 0.0000 11 0 3 29.0923 1.4171 29.7793 0.0000 12 0 3 27.8946 0.8064 -28.3604 0.0000 13 0 3 2.5766 3.0418 4.8993 0.0000 14 0 3 23.1868 0.9068 -23.1077 0.0000 15 0 3 17.8140 1.0562 17.4324 0.0000 16 0 3 8.2233 1.9662 8.8036 0.0000 17 0 3 3.2781 3.2173 4.0129 0.0000 0 1 3 89.9278 2.6386 -86.1223 0.0000 1 1 3 61.3344 1.2742 -59.0398 0.0000 2 1 3 4.9700 0.9226 4.9239 0.0000 3 1 3 16.0939 0.7593 -15.6542 0.0000 4 1 3 10.2794 0.5738 -9.9696 0.0000 5 1 3 12.9135 1.0980 11.6774 0.0000 6 1 3 58.3287 2.1949 -61.1152 0.0000 7 1 3 70.4884 2.2997 -75.1530 0.0000 8 1 3 13.9325 0.5908 14.0748 0.0000 9 1 3 30.1047 0.8534 -30.6480 0.0000 10 1 3 11.6450 0.7139 -12.3960 0.0000 11 1 3 13.4482 0.7008 -13.3015 0.0000 12 1 3 24.6498 0.5681 -23.9981 0.0000 13 1 3 54.8882 1.0891 -55.7316 0.0000 14 1 3 15.3494 0.7472 13.5851 0.0000 15 1 3 25.0402 0.6898 -24.0561 0.0000 16 1 3 7.8807 1.3073 -6.7319 0.0000 1 2 3 67.7037 1.4590 -64.3579 0.0000 2 2 3 55.0042 1.3163 52.8891 0.0000 3 2 3 69.0355 2.1257 -70.8273 0.0000 4 2 3 41.6317 1.8291 -42.7448 0.0000 5 2 3 54.5333 2.8707 -56.8789 0.0000 6 2 3 22.7993 0.9516 22.6810 0.0000 7 2 3 33.1309 1.8031 -34.7029 0.0000 8 2 3 37.3709 1.7863 38.8164 0.0000 9 2 3 41.3682 1.5053 -42.8415 0.0000 10 2 3 20.2203 0.5851 -20.5278 0.0000 11 2 3 24.3408 0.6212 -25.3172 0.0000 12 2 3 24.2939 0.6007 24.1679 0.0000 13 2 3 6.3663 1.5669 -4.4059 0.0000 14 2 3 21.0426 1.1390 20.1274 0.0000 15 2 3 15.7096 0.8386 -15.5287 0.0000 16 2 3 7.2810 1.8146 -7.3333 0.0000 0 3 3 56.1103 0.8685 53.4672 0.0000 1 3 3 42.0018 0.6021 39.0516 0.0000 2 3 3 0.0000 2.1392 0.4029 0.0000 3 3 3 12.4097 0.7538 11.5442 0.0000 4 3 3 10.2628 0.7748 9.0643 0.0000 5 3 3 7.6892 1.0085 -7.3693 0.0000 6 3 3 40.2362 0.7310 39.8923 0.0000 7 3 3 52.9293 1.6580 53.9606 0.0000 8 3 3 6.3484 1.4350 -7.6719 0.0000 9 3 3 22.9135 0.5776 23.5681 0.0000 10 3 3 9.4499 1.0716 9.5026 0.0000 11 3 3 8.9276 1.1478 10.5019 0.0000 12 3 3 16.8665 0.7627 17.1491 0.0000 13 3 3 41.8690 0.8777 42.8065 0.0000 14 3 3 8.2973 1.5084 -9.6511 0.0000 1 4 3 40.7845 0.6687 38.9459 0.0000 2 4 3 30.0778 0.6679 -28.7319 0.0000 3 4 3 47.8532 0.8322 47.5046 0.0000 4 4 3 23.3745 0.5748 22.5503 0.0000 5 4 3 35.3406 0.7549 34.9473 0.0000 6 4 3 14.1587 0.8249 -13.5208 0.0000 7 4 3 22.4215 0.6426 22.4239 0.0000 8 4 3 23.3797 0.6296 -23.7883 0.0000 9 4 3 28.3673 0.9076 29.7420 0.0000 10 4 3 11.0070 1.3105 11.5323 0.0000 11 4 3 16.0934 0.8765 16.7665 0.0000 12 4 3 15.2025 0.8912 -15.9139 0.0000 0 5 3 27.0918 1.3076 -26.6986 0.0000 1 5 3 21.0827 0.7664 -21.1772 0.0000 2 5 3 1.7073 2.7140 -2.5597 0.0000 3 5 3 7.2816 1.4629 -6.9871 0.0000 4 5 3 8.0879 1.3029 -6.4817 0.0000 5 5 3 5.4602 1.7978 3.3472 0.0000 6 5 3 20.6619 0.7425 -20.9084 0.0000 7 5 3 30.9093 0.8338 -31.2448 0.0000 8 5 3 1.5814 2.5812 2.7461 0.0000 0 0 4 71.7360 3.3501 -69.2669 0.0000 1 0 4 87.7307 3.6128 -82.8487 0.0000 2 0 4 60.9079 2.2982 -59.0116 0.0000 3 0 4 2.7308 2.7629 -1.9742 0.0000 4 0 4 52.7341 2.2834 -51.3508 0.0000 5 0 4 45.6112 1.6765 45.0882 0.0000 6 0 4 52.1766 2.0388 -50.9202 0.0000 7 0 4 81.5626 3.2272 -81.4274 0.0000 8 0 4 33.9744 1.9460 -34.4265 0.0000 9 0 4 5.2539 2.4549 -5.0146 0.0000 10 0 4 20.3816 0.8982 -21.9426 0.0000 11 0 4 11.6617 1.4167 11.6219 0.0000 12 0 4 21.3575 1.2604 -20.2727 0.0000 13 0 4 52.9309 2.5552 -53.3217 0.0000 14 0 4 9.6507 1.6351 -8.5896 0.0000 15 0 4 4.8830 3.0941 -4.4438 0.0000 16 0 4 6.6104 2.3515 -1.3581 0.0000 1 1 4 54.5324 1.3364 -51.0606 0.0000 2 1 4 5.7828 1.1267 6.3047 0.0000 3 1 4 12.6570 0.6157 -12.2054 0.0000 4 1 4 24.2009 0.9014 23.4088 0.0000 5 1 4 53.6730 1.5973 -53.3647 0.0000 6 1 4 25.3952 0.6669 24.9608 0.0000 7 1 4 21.1133 0.8856 -21.1253 0.0000 8 1 4 26.2851 0.9370 26.1987 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