#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:42:45 +0300 (Thu, 26 Apr 2018) $ #$Revision: 521 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000073.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000073 loop_ _publ_author_name 'Mellini, M.' 'Merlino, S.' _publ_section_title ; Versliaite and apuanite: Derivative structures related to schafarzikite ; _journal_name_full 'American Mineralogist' _journal_page_first 1235 _journal_page_last 1242 _journal_volume 64 _journal_year 1979 _chemical_compound_source R060674 _chemical_formula_sum 'As0.4 Fe4.56 O12 S0.84 Sb3.84 Zn0.2' _chemical_name_mineral Apuanite _space_group_IT_number 135 _symmetry_space_group_name_Hall '-P 4c 2ab' _symmetry_space_group_name_H-M 'P 42/m b c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.372 _cell_length_b 8.372 _cell_length_c 17.974 _cell_volume 1259.805 _exptl_crystal_density_diffrn 5.189 _cod_original_cell_volume 1259.804 _cod_original_formula_sum 'Fe4.56 Sb3.84 Zn.2 As.4 S.84 O12' _cod_database_code 9000738 _raman_determination_method experimental _raman_measurement_device.location 'Arizona University' _raman_measurement_device.company 'Thermo Scientific' _raman_measurement_device.model 'Nicolet Almega XR' _raman_measurement_device.optics_type microscope _raman_measurement_device.microscope_system dispersive _raman_measurement_device.microscope_objective_magnification 50 _raman_measurement_device.microscope_numerical_aperture 0.5 _raman_measurement_device.excitation_laser_type helium-neon _raman_measurement_device.excitation_laser_wavelength 780 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 12 _raman_measurement_device.direction_polarization unoriented _raman_measurement_device.spot_size 1 _raman_measurement_device.diffraction_grating 400 _raman_measurement.environment Air _raman_measurement.environment_details ; The sample was measured in air. ; _raman_measurement.temperature 300 _raman_measurement.pressure 100 _raman_measurement.background_subtraction no _raman_measurement.background_subtraction_details ; No background subtraction method was applied. ; _raman_measurement.baseline_correction no _raman_measurement.baseline_correction_details ; No baseline correction method was applied. ; _raman_measurement.integration_time 10 _rod_data_source.file R060674.rod _rod_data_source.block 3500000 _rod_database.code 1000073 loop_ _raman_complementary.id _raman_complementary.method 1 XRD loop_ _raman_measurement_device_calibration.id _raman_measurement_device_calibration.standard 1 neon_lamp loop_ _rod_related_entry.id _rod_related_entry.code _rod_related_entry.database _rod_related_entry.uri _rod_related_entry.description 1 9000738 COD http://www.crystallography.net/cod/9000738.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 115.1836 0.0000000E+00 115.6658 2.0477001E-02 116.1479 0.4452510 116.6300 1.010864 117.1121 1.532654 117.5942 1.938141 118.0763 2.133789 118.5584 1.984680 119.0406 1.886169 119.5227 2.032776 120.0048 2.387207 120.4869 2.750641 120.9690 2.792297 121.4511 2.914612 121.9333 3.809174 122.4154 5.678253 122.8975 8.001770 123.3796 10.53091 123.8617 13.27625 124.3438 15.85638 124.8260 18.38852 125.3081 20.52567 125.7902 21.57388 126.2723 21.06067 126.7544 19.68182 127.2365 18.98502 127.7187 19.43768 128.2008 19.76294 128.6829 19.61118 129.1650 19.33286 129.6471 19.22964 130.1292 19.53964 130.6114 20.23856 131.0935 20.47406 131.5756 19.24719 132.0577 17.47357 132.5398 15.75681 133.0219 14.25705 133.5041 12.87213 133.9862 11.57257 134.4683 10.02426 134.9504 9.145386 135.4325 8.987122 135.9146 8.863037 136.3968 9.003143 136.8789 9.539063 137.3610 10.29047 137.8431 10.93599 138.3252 11.02847 138.8073 10.84151 139.2895 10.63239 139.7716 10.42149 140.2537 10.42366 140.7358 10.89868 141.2179 11.19261 141.7000 10.38808 142.1821 8.618423 142.6643 6.813248 143.1464 5.314743 143.6285 4.110031 144.1106 3.125534 144.5927 2.479965 145.0748 1.965515 145.5570 1.333572 146.0391 0.5946040 146.5212 2.9129000E-02 147.0033 0.3735660 147.4854 0.4448240 147.9675 0.2941130 148.4497 0.4436950 148.9318 1.167007 149.4139 1.515717 149.8960 1.401215 150.3781 1.017746 150.8602 0.6407320 151.3424 0.2683560 151.8245 0.1430970 152.3066 0.7233890 152.7887 1.249573 153.2708 1.566910 153.7529 1.613495 154.2351 1.440552 154.7172 1.170792 155.1993 0.8605500 155.6814 0.3507540 156.1635 0.7505490 156.6456 1.941635 157.1278 2.577332 157.6099 2.316071 158.0920 1.368973 158.5741 0.6169130 159.0562 3.8330000E-02 159.5383 0.3655700 160.0205 0.6721950 160.5026 0.8083950 160.9847 0.5171810 161.4668 0.4987640 161.9489 1.966812 162.4310 2.690781 162.9131 1.917206 163.3953 1.175323 163.8774 1.506454 164.3595 2.808167 164.8416 4.055771 165.3237 4.491501 165.8058 4.461807 166.2880 4.802261 166.7701 5.889511 167.2522 7.149796 167.7343 7.827621 168.2164 7.769867 168.6985 7.852737 169.1807 8.822388 169.6628 10.18617 170.1449 11.36426 170.6270 12.10582 171.1091 12.54730 171.5912 13.02498 172.0734 13.67004 172.5555 14.08678 173.0376 14.45230 173.5197 14.54968 174.0018 14.65926 174.4839 14.95668 174.9661 15.40176 175.4482 15.76663 175.9303 16.16805 176.4124 16.32631 176.8945 16.12985 177.3766 15.64998 177.8588 14.99213 178.3409 14.18462 178.8230 13.22070 179.3051 12.57643 179.7872 12.43178 180.2693 12.42625 180.7515 12.56364 181.2336 12.76967 181.7157 12.89131 182.1978 12.75792 182.6799 12.30016 183.1620 12.31152 183.6441 13.06442 184.1263 13.92447 184.6084 14.61398 185.0905 15.11748 185.5726 15.53383 186.0547 15.92276 186.5368 16.27301 187.0190 16.84383 187.5011 17.79668 187.9832 18.84489 188.4653 19.78362 188.9474 20.58910 189.4296 21.36340 189.9117 22.24599 190.3938 23.22470 190.8759 24.00415 191.3580 24.35680 191.8401 24.58170 192.3223 25.07851 192.8044 25.95206 193.2865 26.81587 193.7686 27.21770 194.2507 27.28799 194.7328 27.37950 195.2150 27.64168 195.6971 27.98611 196.1792 28.24168 196.6613 28.38380 197.1434 28.45828 197.6255 28.40727 198.1077 28.30223 198.5898 28.35483 199.0719 28.73662 199.5540 29.37663 200.0361 30.00064 200.5182 30.69727 201.0004 31.21280 201.4825 31.30173 201.9646 31.11166 202.4467 31.01753 202.9288 31.32872 203.4109 32.01009 203.8930 32.55635 204.3752 32.95258 204.8573 33.19766 205.3394 33.21416 205.8215 33.10240 206.3036 33.08630 206.7857 33.33575 207.2679 33.85898 207.7500 34.23862 208.2321 34.43863 208.7142 34.50319 209.1963 34.28983 209.6784 33.90712 210.1606 33.62080 210.6427 33.70287 211.1248 34.21698 211.6069 34.68954 212.0890 35.16048 212.5711 35.59103 213.0533 35.95045 213.5354 36.26889 214.0175 36.59894 214.4996 36.93036 214.9817 37.22784 215.4638 37.65991 215.9460 38.20555 216.4281 38.87000 216.9102 39.55879 217.3923 40.27995 217.8744 41.20436 218.3565 42.57323 218.8387 44.50940 219.3208 46.52110 219.8029 48.68602 220.2850 50.72621 220.7671 52.53322 221.2492 54.09341 221.7314 55.34831 222.2135 56.13832 222.6956 56.43079 223.1777 57.15230 223.6598 58.58186 224.1419 60.21471 224.6240 61.66368 225.1062 62.91649 225.5883 64.24684 226.0704 66.06462 226.5525 68.21426 227.0346 69.65193 227.5167 69.77551 227.9989 69.49281 228.4810 69.67090 228.9631 70.36407 229.4452 71.02846 229.9273 71.37305 230.4094 71.36771 230.8916 70.93021 231.3737 69.77573 231.8558 68.32770 232.3379 67.10683 232.8200 66.16502 233.3021 65.09621 233.7843 63.50687 234.2664 61.62842 234.7485 59.79558 235.2306 58.08067 235.7127 56.46269 236.1948 54.90199 236.6770 53.38487 237.1591 51.92189 237.6412 50.58969 238.1233 49.29018 238.6054 47.88025 239.0875 46.26372 239.5697 44.59470 240.0518 43.15372 240.5339 42.00258 241.0160 40.85640 241.4981 39.45291 241.9802 38.06380 242.4624 36.99471 242.9445 36.39363 243.4266 36.01851 243.9087 35.48508 244.3908 34.79697 244.8729 33.93581 245.3550 32.70482 245.8372 31.41321 246.3193 30.31740 246.8014 29.50237 247.2835 28.89865 247.7656 28.44768 248.2477 28.36201 248.7299 27.89708 249.2120 26.68823 249.6941 25.24544 250.1762 23.95155 250.6583 22.92067 251.1404 22.01347 251.6226 20.97241 252.1047 19.70798 252.5868 18.53067 253.0689 17.49272 253.5510 16.52097 254.0331 15.54608 254.5153 14.55846 254.9974 13.60707 255.4795 12.75919 255.9616 12.04013 256.4437 11.39166 256.9258 10.88310 257.4080 10.38110 257.8901 9.784683 258.3722 9.083084 258.8543 8.335754 259.3364 7.587280 259.8185 6.683563 260.3007 6.208557 260.7828 6.458008 261.2649 6.806641 261.7470 6.909607 262.2291 6.711563 262.7112 6.333183 263.1934 5.902679 263.6755 5.416801 264.1576 4.878357 264.6397 4.230156 265.1218 3.589027 265.6039 2.981819 266.0861 2.435486 266.5682 2.007988 267.0503 1.774536 267.5324 1.781464 268.0145 1.697792 268.4966 1.526360 268.9788 1.284477 269.4609 0.9329300 269.9430 0.5063480 270.4251 0.1040800 270.9072 0.1933140 271.3893 0.3793030 271.8715 0.5414200 272.3536 0.6462020 272.8357 0.7647930 273.3178 1.034012 273.7999 1.357574 274.2820 1.433197 274.7642 0.9929280 275.2463 0.1146470 275.7284 0.2029570 276.2105 0.5436330 276.6926 1.165848 277.1747 1.189110 277.6568 0.7865140 278.1389 0.3499220 278.6211 7.8093998E-02 279.1032 4.7851998E-02 279.5853 9.2505999E-02 280.0674 3.8185000E-02 280.5495 0.1238100 281.0316 8.7204002E-02 281.5138 2.8853999E-02 281.9959 0.1635740 282.4780 0.3006670 282.9601 0.4127810 283.4422 0.4129030 283.9243 0.1915590 284.4065 7.7826999E-02 284.8886 0.1956020 285.3707 0.4462590 285.8528 0.7014770 286.3349 0.9243700 286.8170 1.108238 287.2992 1.225281 287.7813 1.245079 288.2634 1.308472 288.7455 1.487717 289.2276 1.702362 289.7097 1.800209 290.1919 1.737976 290.6740 1.746758 291.1561 2.228683 291.6382 3.300110 292.1203 3.883072 292.6024 3.380638 293.0846 2.617279 293.5667 2.428062 294.0488 2.914764 294.5309 3.610283 295.0130 4.133255 295.4951 4.470711 295.9773 4.725624 296.4594 4.868256 296.9415 4.948357 297.4236 4.967453 297.9057 4.939133 298.3878 4.948891 298.8700 5.033234 299.3521 5.228775 299.8342 5.566162 300.3163 6.355164 300.7984 7.014534 301.2805 7.078926 301.7627 6.663414 302.2448 6.314323 302.7269 6.319023 303.2090 6.586998 303.6911 6.818832 304.1732 6.987000 304.6554 7.189140 305.1375 7.475113 305.6196 7.816628 306.1017 8.155548 306.5838 8.471657 307.0659 8.779816 307.5481 9.093079 308.0302 9.380150 308.5123 9.683258 308.9944 10.16338 309.4765 10.68869 309.9586 10.99478 310.4408 10.98720 310.9229 10.86665 311.4050 10.89603 311.8871 11.07188 312.3692 11.25643 312.8513 11.40492 313.3335 11.55785 313.8156 11.82298 314.2977 12.22482 314.7798 12.51041 315.2619 12.31634 315.7440 11.69559 316.2262 11.47674 316.7083 12.09569 317.1904 12.87575 317.6725 13.23988 318.1546 13.19474 318.6367 13.10351 319.1188 13.18456 319.6010 13.42149 320.0831 13.67863 320.5652 14.09283 321.0473 14.39205 321.5294 14.32219 322.0115 13.98629 322.4937 13.75194 322.9758 13.80682 323.4579 14.05272 323.9400 14.26466 324.4221 14.52898 324.9042 14.60305 325.3864 14.24469 325.8685 13.66063 326.3506 13.23048 326.8327 13.07288 327.3148 13.09973 327.7969 13.19683 328.2791 13.35888 328.7612 13.58174 329.2433 14.06895 329.7254 14.52201 330.2075 14.49146 330.6896 13.89825 331.1718 13.23753 331.6539 13.04920 332.1360 13.39702 332.6181 13.53896 333.1002 13.33361 333.5823 12.99620 334.0645 12.59714 334.5466 12.16437 335.0287 11.88042 335.5108 11.93143 335.9929 12.24717 336.4750 12.30867 336.9572 11.94363 337.4393 11.51957 337.9214 11.16008 338.4035 10.85461 338.8856 10.59960 339.3677 10.40820 339.8499 10.23068 340.3320 9.938164 340.8141 9.549873 341.2962 9.039024 341.7783 8.140793 342.2604 7.207848 342.7426 6.818459 343.2247 7.140976 343.7068 7.649521 344.1889 7.602585 344.6710 6.740097 345.1531 6.018097 345.6353 5.443176 346.1174 5.015022 346.5995 4.818825 347.0816 4.819733 347.5637 4.790855 348.0458 4.520012 348.5280 3.990211 349.0101 3.548836 349.4922 3.151207 349.9743 2.871750 350.4564 2.815262 350.9385 2.903023 351.4207 2.982353 351.9028 2.977386 352.3849 2.875610 352.8670 2.605888 353.3491 1.850197 353.8312 1.320518 354.3134 1.333717 354.7955 1.526726 355.2776 1.423576 355.7597 0.8674160 356.2418 0.1455150 356.7239 0.2539750 357.2061 0.1277770 357.6882 6.9991998E-02 358.1703 0.1472320 358.6524 0.2342910 359.1345 0.2441480 359.6166 0.1755370 360.0987 7.3448002E-02 360.5808 3.6171000E-02 361.0630 0.1722560 361.5451 0.1315160 362.0272 0.2945250 362.5093 0.6704250 362.9914 0.8432460 363.4735 0.8603290 363.9557 0.8458790 364.4378 0.8864440 364.9199 0.9224170 365.4020 0.6776120 365.8841 0.2870710 366.3662 0.9216460 366.8484 0.9431460 367.3305 0.6779170 367.8126 0.3799900 368.2947 0.1499180 368.7768 3.9650001E-02 369.2589 0.1725010 369.7411 0.6938550 370.2232 1.060516 370.7053 1.247467 371.1874 1.294334 371.6695 1.099739 372.1516 0.7441860 372.6338 0.4843140 373.1159 0.5390700 373.5980 0.9032520 374.0801 1.457138 374.5622 2.513199 375.0443 3.366058 375.5265 3.618591 376.0086 3.567047 376.4907 3.676056 376.9728 4.192558 377.4549 4.946487 377.9370 5.583260 378.4192 6.107437 378.9013 6.496552 379.3834 6.608498 379.8655 6.667747 380.3476 6.821365 380.8297 7.100502 381.3119 7.510361 381.7940 8.129959 382.2761 8.953758 382.7582 9.626175 383.2403 10.02596 383.7224 10.34657 384.2046 10.68151 384.6867 11.04531 385.1688 11.49131 385.6509 12.10532 386.1330 12.80842 386.6151 13.42355 387.0973 13.93661 387.5794 14.40533 388.0615 14.84634 388.5436 15.26703 389.0257 15.66540 389.5078 16.00326 389.9900 16.38702 390.4721 17.05104 390.9542 17.92722 391.4363 18.41911 391.9184 18.16406 392.4005 17.64330 392.8827 17.55545 393.3648 17.92670 393.8469 18.27026 394.3290 18.49937 394.8111 18.55121 395.2932 18.24638 395.7754 17.52752 396.2575 16.76582 396.7396 16.30997 397.2217 16.13004 397.7038 15.80814 398.1859 15.20348 398.6681 14.55553 399.1501 13.97191 399.6323 13.46720 400.1144 13.10700 400.5965 12.96568 401.0786 12.92289 401.5607 12.61617 402.0428 11.88411 402.5250 11.21294 403.0071 10.70780 403.4892 10.29568 403.9713 9.935875 404.4534 9.609451 404.9355 9.220581 405.4177 8.626038 405.8998 7.739616 406.3819 7.139091 406.8640 7.017654 407.3461 6.958748 407.8282 6.796982 408.3104 6.527542 408.7925 6.172646 409.2746 5.728996 409.7567 5.238899 410.2388 4.887871 410.7209 4.763870 411.2031 4.680298 411.6852 4.644539 412.1673 4.628281 412.6494 4.647530 413.1315 4.692482 413.6136 4.679779 414.0958 4.463844 414.5779 3.942032 415.0600 3.581245 415.5421 3.485229 416.0242 3.451775 416.5063 3.379509 416.9885 3.315186 417.4706 3.385918 417.9527 3.716682 418.4348 4.222816 418.9169 4.595657 419.3990 4.826302 419.8812 4.859451 420.3633 4.520729 420.8454 4.103882 421.3275 3.902359 421.8096 3.980141 422.2917 4.114136 422.7739 4.107216 423.2560 3.979691 423.7381 3.833275 424.2202 3.577003 424.7023 3.367569 425.1844 3.325172 425.6666 3.421921 426.1487 3.559868 426.6308 3.720070 427.1129 3.891151 427.5950 4.079880 428.0771 4.297302 428.5593 4.420929 429.0414 4.303047 429.5235 4.077492 430.0056 4.047356 430.4877 4.272446 430.9698 4.555817 431.4520 4.920135 431.9341 5.263367 432.4162 5.352737 432.8983 5.111931 433.3804 4.715080 433.8625 4.305931 434.3447 3.865845 434.8268 3.683372 435.3089 4.042892 435.7910 4.445618 436.2731 4.520119 436.7552 4.300636 437.2374 4.056496 437.7195 3.948563 438.2016 3.939987 438.6837 3.892159 439.1658 3.841133 439.6479 3.712265 440.1301 3.324501 440.6122 2.941002 441.0943 2.863350 441.5764 3.131187 442.0585 3.517670 442.5406 3.782219 443.0227 3.935455 443.5049 3.922981 443.9870 3.422211 444.4691 3.059128 444.9512 3.194542 445.4333 3.578644 445.9154 3.773972 446.3976 3.544106 446.8797 3.079536 447.3618 2.793159 447.8439 2.744049 448.3260 2.669037 448.8081 2.490372 449.2903 2.291496 449.7724 2.096832 450.2545 1.919434 450.7366 1.805458 451.2187 1.852684 451.7008 2.006149 452.1830 2.003975 452.6651 1.774017 453.1472 1.556984 453.6293 1.501358 454.1114 1.545532 454.5935 1.625481 455.0757 1.761932 455.5578 1.870529 456.0399 1.841385 456.5220 1.709839 457.0041 1.668274 457.4862 1.830109 457.9684 1.973358 458.4505 1.708534 458.9326 1.035492 459.4147 0.5698620 459.8968 0.5591810 460.3789 0.7030640 460.8611 0.7129820 461.3432 0.6122360 461.8253 0.6641310 462.3074 1.093994 462.7895 1.735924 463.2716 1.892555 463.7538 1.085220 464.2359 0.4552310 464.7180 0.1482930 465.2001 6.4048998E-02 465.6822 0.1596220 466.1643 0.3966520 466.6465 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