#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:44:12 +0300 (Thu, 26 Apr 2018) $ #$Revision: 543 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000092.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_1000092 loop_ _publ_author_name 'Bayliss, P.' _publ_section_title ; Crystal structure refinement of a weakly anisotropic pyrite cubic model ; _journal_name_full 'American Mineralogist' _journal_page_first 1168 _journal_page_last 1172 _journal_volume 62 _journal_year 1977 _chemical_compound_source R080030 _chemical_formula_sum 'Fe S2' _chemical_name_mineral Pyrite _space_group_IT_number 205 _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 5.4166 _cell_length_b 5.4166 _cell_length_c 5.4166 _cell_volume 158.921 _exptl_crystal_density_diffrn 5.015 _cod_original_sg_symbol_H-M 'P a 3' _cod_database_code 9000594 _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 R080030.rod _rod_data_source.block 3500000 _rod_database.code 1000092 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 9000594 COD http://www.crystallography.net/cod/9000594.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 158.0915 0.0000000E+00 158.5736 0.2016070 159.0558 1.0876000E-02 159.5379 0.3062400 160.0200 1.245953 160.5021 2.352261 160.9842 2.758316 161.4663 2.306923 161.9485 1.840084 162.4306 1.501484 162.9127 1.269295 163.3948 1.109165 163.8769 1.028442 164.3590 0.9843370 164.8412 0.9062730 165.3233 0.7955630 165.8054 0.6946980 166.2875 0.6534880 166.7696 0.6659360 167.2517 0.6539000 167.7339 0.5032040 168.2160 0.4092560 168.6981 0.5745470 169.1802 1.043148 169.6623 1.611271 170.1444 2.179611 170.6266 2.809483 171.1087 3.063274 171.5908 2.418766 172.0729 1.711948 172.5550 1.183876 173.0371 1.191174 173.5193 1.456741 174.0014 1.507996 174.4835 1.363029 174.9656 1.164684 175.4477 0.9976650 175.9298 0.8968810 176.4120 0.8572500 176.8941 0.8768770 177.3762 0.9528430 177.8583 1.073467 178.3404 1.016068 178.8225 1.018047 179.3047 1.174488 179.7868 1.366497 180.2689 1.432663 180.7510 1.282288 181.2331 0.9943200 181.7152 0.9349980 182.1974 1.440014 182.6795 1.813450 183.1616 1.968010 183.6437 1.873478 184.1258 1.509933 184.6079 0.8601840 185.0900 8.7810000E-03 185.5722 0.3611720 186.0543 0.1783710 186.5364 0.7338290 187.0185 0.9630090 187.5006 0.9378810 187.9827 0.9395370 188.4649 1.256207 188.9470 1.696224 189.4291 1.690041 189.9112 0.8930360 190.3933 9.9639997E-02 190.8754 0.1582410 191.3576 8.9050002E-02 191.8397 0.4632530 192.3218 0.8472670 192.8039 1.168098 193.2860 1.289974 193.7681 1.004871 194.2503 0.6446230 194.7324 0.6152040 195.2145 0.9839360 195.6966 1.236744 196.1787 0.8290560 196.6608 0.1938740 197.1430 0.1266440 197.6251 0.1133960 198.1072 0.7373200 198.5893 1.073334 199.0714 0.9746890 199.5535 0.8639300 200.0357 0.7103580 200.5178 0.6144290 200.9999 0.6985240 201.4820 1.083248 201.9641 1.601246 202.4462 1.804993 202.9284 1.476379 203.4105 1.186340 203.8926 1.165852 204.3747 1.273994 204.8568 1.372280 205.3389 1.219536 205.8211 0.7421070 206.3032 0.4228360 206.7853 0.4042360 207.2674 0.4014090 207.7495 0.2971800 208.2316 0.1845470 208.7138 0.2373200 209.1959 0.5852390 209.6780 1.174957 210.1601 1.418282 210.6422 0.6705590 211.1243 0.1661190 211.6065 0.2848590 212.0886 0.7832680 212.5707 1.255329 213.0528 1.443130 213.5349 1.373611 214.0170 1.292904 214.4992 1.071201 214.9813 0.9761960 215.4634 1.274910 215.9455 1.777966 216.4276 2.011967 216.9097 1.654713 217.3919 0.7917290 217.8740 0.1963350 218.3561 8.8055000E-02 218.8382 0.2213060 219.3203 0.2418560 219.8024 0.1549950 220.2845 5.8292001E-02 220.7667 0.4556580 221.2488 0.9727520 221.7309 1.264038 222.2130 1.180531 222.6951 1.045620 223.1772 1.008926 223.6594 1.056473 224.1415 1.120838 224.6236 1.180927 225.1057 1.220234 225.5878 1.205242 226.0699 1.145489 226.5521 1.023659 227.0342 0.7592810 227.5163 0.3736150 227.9984 9.9009998E-02 228.4805 8.9282997E-02 228.9626 0.2590480 229.4448 0.4298740 229.9269 0.6337970 230.4090 0.7714310 230.8911 0.6793670 231.3732 0.3557010 231.8553 0.1657030 232.3375 0.3805620 232.8196 0.7657780 233.3017 1.059605 233.7838 1.248604 234.2659 1.286411 234.7480 1.034386 235.2302 0.4496500 235.7123 6.6220001E-03 236.1944 1.3416000E-02 236.6765 0.1431430 237.1586 1.7757000E-02 237.6407 0.4796980 238.1229 0.9746970 238.6050 0.9201390 239.0871 0.1750870 239.5692 0.3621180 240.0513 0.1800310 240.5334 0.1438030 241.0156 0.1970180 241.4977 0.1153910 241.9798 0.5236550 242.4619 0.6602780 242.9440 0.4333310 243.4261 0.2057110 243.9083 9.0750000E-03 244.3904 8.5587002E-02 244.8725 2.1571999E-02 245.3546 0.3383180 245.8367 0.7235720 246.3188 1.022533 246.8010 1.281483 247.2831 1.293289 247.7652 0.7528270 248.2473 0.1750870 248.7294 5.8258001E-02 249.2115 0.1082500 249.6937 0.3587230 250.1758 0.2432710 250.6579 0.4573970 251.1400 0.9451450 251.6221 1.323841 252.1042 1.443317 252.5864 1.043343 253.0685 0.1896480 253.5506 0.6957320 254.0327 1.093407 254.5148 0.8246040 254.9969 0.5767330 255.4790 0.3320200 255.9612 0.1614230 256.4433 0.1189270 256.9254 0.1947480 257.4075 0.3258060 257.8896 0.4536930 258.3718 0.5938340 258.8539 0.6529850 259.3360 0.6770550 259.8181 0.6014710 260.3002 0.2972680 260.7823 0.1718480 261.2645 0.5769540 261.7466 0.6935230 262.2287 0.4778330 262.7108 0.2862010 263.1929 0.1768840 263.6750 3.3599999E-02 264.1572 0.2482990 264.6393 0.6302910 265.1214 0.9560510 265.6035 1.093304 266.0856 1.034142 266.5677 0.9755970 267.0499 0.8149490 267.5320 0.7558140 268.0141 1.005287 268.4962 1.453400 268.9783 1.749390 269.4604 1.646843 269.9426 1.197632 270.4247 1.055470 270.9068 1.390835 271.3889 1.777863 271.8710 2.137646 272.3531 2.432323 272.8352 2.572296 273.3174 2.482971 273.7995 2.221542 274.2816 2.069263 274.7637 2.008953 275.2458 2.045773 275.7279 2.229465 276.2101 2.496914 276.6922 2.727600 277.1743 2.856712 277.6564 2.955940 278.1385 3.246410 278.6206 3.800552 279.1028 4.341942 279.5849 4.890759 280.0670 5.362862 280.5491 5.576752 281.0312 5.435909 281.5133 5.101765 281.9955 4.808117 282.4776 4.415825 282.9597 4.448299 283.4418 5.389862 283.9239 6.747581 284.4060 7.740982 284.8882 8.152382 285.3703 8.259167 285.8524 8.388412 286.3345 8.540577 286.8166 8.735577 287.2987 9.025379 287.7809 9.334103 288.2630 9.500530 288.7451 9.472313 289.2272 9.527794 289.7093 10.02988 290.1914 10.95307 290.6736 11.81335 291.1557 12.49363 291.6378 13.10477 292.1199 13.76164 292.6020 14.47461 293.0841 15.21142 293.5663 15.96116 294.0484 16.71883 294.5305 17.42294 295.0126 18.05339 295.4947 18.59838 295.9768 18.96414 296.4590 19.19481 296.9411 19.67238 297.4232 20.61464 297.9053 21.93743 298.3874 23.32713 298.8695 24.92676 299.3517 26.45406 299.8338 27.59203 300.3159 28.39787 300.7980 29.25264 301.2801 30.34317 301.7622 31.57259 302.2444 32.78952 302.7265 34.15392 303.2086 35.16690 303.6907 35.30051 304.1728 34.79459 304.6549 34.51007 305.1371 34.73021 305.6192 35.28846 306.1013 35.95052 306.5834 36.71839 307.0655 37.51328 307.5476 38.40852 308.0298 39.29885 308.5119 39.90593 308.9940 40.13126 309.4761 40.15608 309.9582 40.07767 310.4403 39.94776 310.9225 40.08289 311.4046 40.62401 311.8867 41.41851 312.3688 42.30711 312.8509 43.31408 313.3330 44.20807 313.8152 44.82957 314.2973 45.17804 314.7794 45.16904 315.2615 44.45817 315.7436 43.57244 316.2257 43.18832 316.7079 43.33838 317.1900 43.35371 317.6721 42.85609 318.1542 41.89778 318.6363 40.67036 319.1184 39.09015 319.6006 37.34995 320.0827 35.52961 320.5648 33.64696 321.0469 31.87519 321.5290 30.36648 322.0111 28.93006 322.4933 27.16502 322.9754 24.91405 323.4575 22.81639 323.9396 21.18467 324.4217 19.96945 324.9038 19.06063 325.3860 18.47461 325.8681 18.09541 326.3502 17.79665 326.8323 17.57141 327.3144 17.37628 327.7965 17.21199 328.2787 17.06322 328.7608 16.92048 329.2429 16.79229 329.7250 16.61915 330.2071 16.24407 330.6892 15.72618 331.1714 15.45095 331.6535 15.59288 332.1356 15.94904 332.6177 16.36360 333.0998 16.82683 333.5819 17.24176 334.0641 17.55075 334.5462 17.74818 335.0283 17.86786 335.5104 17.82803 335.9925 17.79052 336.4746 17.93477 336.9568 18.20170 337.4389 18.33184 337.9210 18.23622 338.4031 17.89053 338.8852 17.25238 339.3673 16.26255 339.8495 15.18590 340.3316 14.07941 340.8137 12.97205 341.2958 11.90720 341.7779 10.90578 342.2600 9.994942 342.7421 9.139511 343.2242 8.274925 343.7064 7.603062 344.1885 7.339531 344.6706 7.198013 345.1527 6.794811 345.6348 6.076344 346.1169 5.408726 346.5991 5.166733 347.0812 5.377689 347.5633 5.415943 348.0454 5.004597 348.5275 4.640533 349.0096 4.747265 349.4918 5.244091 349.9739 5.685448 350.4560 5.779778 350.9381 5.615730 351.4202 5.637035 351.9023 6.018642 352.3845 6.343933 352.8666 6.361336 353.3487 6.254578 353.8308 6.379921 354.3129 6.897240 354.7950 7.581379 355.2772 7.984287 355.7593 7.947521 356.2414 7.976025 356.7235 8.156670 357.2056 8.400486 357.6877 8.617081 358.1699 8.783619 358.6520 8.956345 359.1341 9.196564 359.6162 9.512173 360.0983 9.915619 360.5804 10.47794 361.0626 11.06604 361.5447 11.50082 362.0268 11.86135 362.5089 12.46043 362.9910 13.55621 363.4731 15.06301 363.9553 16.13448 364.4374 16.51078 364.9195 16.80426 365.4016 17.02840 365.8837 17.27614 366.3658 17.71580 366.8480 18.41682 367.3301 19.20428 367.8122 19.68747 368.2943 19.55939 368.7764 19.62052 369.2585 19.91943 369.7407 20.33075 370.2228 20.85311 370.7049 21.45379 371.1870 21.90724 371.6691 21.90349 372.1512 21.31802 372.6334 20.98602 373.1155 20.92516 373.5976 21.11320 374.0797 21.78628 374.5618 22.68962 375.0439 23.32738 375.5261 23.35188 376.0082 22.88134 376.4903 22.50877 376.9724 22.18372 377.4545 22.05989 377.9366 22.39150 378.4188 22.80877 378.9009 22.87363 379.3830 22.45699 379.8651 21.89153 380.3472 21.80442 380.8293 22.47456 381.3115 22.61295 381.7936 21.79531 382.2757 20.69167 382.7578 19.61906 383.2399 18.61259 383.7220 17.47993 384.2042 15.94401 384.6863 14.05105 385.1684 12.44292 385.6505 11.35932 386.1326 10.19568 386.6147 8.504078 387.0969 6.626019 387.5790 5.111874 388.0611 4.239765 388.5432 3.771568 389.0253 3.205219 389.5074 2.464741 389.9896 2.016678 390.4717 2.446842 390.9538 2.983948 391.4359 2.892281 391.9180 2.047497 392.4001 1.167721 392.8823 0.8670230 393.3644 1.063061 393.8465 1.259926 394.3286 1.435162 394.8107 1.521526 395.2928 1.451130 395.7750 1.252831 396.2571 1.001728 396.7392 0.6522500 397.2213 0.2908590 397.7034 0.1048360 398.1855 0.1352770 398.6677 8.4523998E-02 399.1498 0.3886470 399.6319 0.9926740 400.1140 1.046690 400.5961 0.1965450 401.0782 0.6430190 401.5604 0.9061470 402.0425 0.7360440 402.5246 0.5473210 403.0067 0.4653630 403.4888 0.4169520 403.9709 0.2730010 404.4531 1.1496000E-02 404.9352 0.1560750 405.4173 0.1466500 405.8994 5.4239001E-02 406.3815 7.0045002E-02 406.8636 0.2077080 407.3458 0.2691800 407.8279 0.1606880 408.3100 0.1043870 408.7921 0.2663540 409.2742 0.3665200 409.7563 0.3343870 410.2385 1.1917000E-02 410.7206 0.4413870 411.2027 0.7259980 411.6848 0.7116910 412.1669 0.5330120 412.6490 0.4723190 413.1311 0.7138040 413.6133 0.7463470 414.0954 0.3703750 414.5775 6.2019002E-02 415.0596 0.3077350 415.5417 0.3393940 416.0238 0.2470700 416.5060 9.1181003E-02 416.9881 0.1332450 417.4702 0.2162990 417.9523 6.7713000E-02 418.4344 0.2519930 418.9165 0.1568510 419.3987 8.6092003E-02 419.8808 0.2654800 420.3629 0.2822650 420.8450 0.2504330 421.3271 0.4651550 421.8092 1.142458 422.2914 1.472672 422.7735 1.078810 423.2556 0.5691870 423.7377 0.3196390 424.2198 0.3403110 424.7019 0.3925460 425.1841 0.2213520 425.6662 0.1368620 426.1483 0.2480490 426.6304 0.1008280 427.1125 0.3481670 427.5946 9.6919999E-02 428.0768 0.3709680 428.5589 0.6128220 429.0410 0.4155540 429.5231 7.2026998E-02 430.0052 2.9091001E-02 430.4873 0.1180900 430.9695 0.2328660 431.4516 0.2296580 431.9337 0.1576080 432.4158 7.8368999E-02 432.8979 4.7700000E-03 433.3800 0.1031270 433.8622 0.2587410 434.3443 0.4267310 434.8264 0.5369420 435.3085 0.5848850 435.7906 0.5462880 436.2727 0.3669620 436.7549 7.5967997E-02 437.2370 0.1665520 437.7191 0.4715920 438.2012 0.6091190 438.6833 0.2548330 439.1654 0.3629170 439.6476 0.6216870 440.1297 0.2442250 440.6118 0.3823090 441.0939 0.5815750 441.5760 0.1451320 442.0581 0.1502930 442.5403 0.1107030 443.0224 3.4561001E-02 443.5045 0.2307610 443.9866 0.6493210 444.4687 0.9346200 444.9508 0.7742980 445.4330 0.2322980 445.9151 2.0354999E-02 446.3972 0.4136580 446.8793 0.8189090 447.3614 1.283394 447.8435 1.656815 448.3257 1.710705 448.8078 1.397074 449.2899 0.9685330 449.7720 0.8367330 450.2541 1.162306 450.7362 1.223448 451.2184 0.6552600 451.7005 0.1598510 452.1826 0.1050340 452.6647 0.3626940 453.1468 0.5645140 453.6289 0.3811380 454.1111 3.8950001E-03 454.5932 0.1043970 455.0753 0.9095710 455.5574 1.522104 456.0395 1.400978 456.5216 1.101013 457.0038 1.083755 457.4859 1.399372 457.9680 1.704304 458.4501 1.731424 458.9322 1.521437 459.4143 1.318771 459.8965 1.121977 460.3786 1.015335 460.8607 1.166878 461.3428 1.468412 461.8249 1.630293 462.3070 1.478230 462.7892 1.288277 463.2713 1.304932 463.7534 1.474380 464.2355 1.564701 464.7176 1.460154 465.1997 1.311865 465.6819 1.420347 466.1640 1.897144 466.6461 2.171850 467.1282 2.008804 467.6103 1.745747 468.0924 1.694189 468.5746 1.830048 469.0567 1.919483 469.5388 1.779093 470.0209 1.456913 470.5030 1.272484 470.9851 1.249817 471.4673 1.340483 471.9494 1.648994 472.4315 2.010399 472.9136 2.260269 473.3957 2.367121 473.8778 2.393232 474.3600 2.398472 474.8421 2.375595 475.3242 2.365358 475.8063 2.457006 476.2884 2.442888 476.7705 2.259573 477.2527 1.946613 477.7348 1.512959 478.2169 0.9180260 478.6990 0.3711890 479.1811 0.2931580 479.6632 0.7486650 480.1454 1.106514 480.6275 1.064054 481.1096 1.037502 481.5917 1.484177 482.0738 2.339115 482.5559 2.989218 483.0380 2.988638 483.5201 2.655561 484.0023 2.566790 484.4844 2.781088 484.9665 2.887226 485.4486 2.607840 485.9307 2.070261 486.4128 1.709238 486.8950 1.620949 487.3771 1.587368 487.8592 1.557346 488.3413 1.488493 488.8234 1.287125 489.3055 0.9562700 489.7877 0.7169270 490.2698 0.8081360 490.7519 1.253761 491.2340 1.572802 491.7161 1.790871 492.1982 1.881153 492.6804 1.750414 493.1625 1.513681 493.6446 1.319849 494.1267 1.224386 494.6088 1.192503 495.0909 1.180536 495.5731 1.189507 496.0552 1.208256 496.5373 1.341955 497.0194 1.453823 497.5015 1.405403 497.9836 1.254999 498.4658 1.109173 498.9479 1.050980 499.4300 1.129522 499.9121 1.433657 500.3942 2.016376 500.8763 2.331274 501.3585 1.967846 501.8406 1.517120 502.3227 1.626434 502.8048 2.278923 503.2869 2.710941 503.7690 2.385284 504.2512 1.723406 504.7333 1.297264 505.2154 1.134962 505.6975 1.062983 506.1796 0.9914360 506.6617 0.9341470 507.1439 0.9370000 507.6260 1.056858 508.1081 1.121412 508.5902 1.127266 509.0723 1.028215 509.5544 0.6342260 510.0366 1.1608000E-02 510.5187 0.4780160 511.0008 0.3452000 511.4829 0.3749180 511.9650 0.9147910 512.4471 1.258661 512.9293 1.518473 513.4114 1.626856 513.8935 1.658484 514.3756 1.711271 514.8577 1.808331 515.3398 1.866352 515.8220 1.738779 516.3041 1.399147 516.7862 1.172497 517.2683 1.154358 517.7504 1.132193 518.2325 0.8745160 518.7147 0.5784420 519.1968 0.6338460 519.6789 1.297033 520.1610 2.039320 520.6431 2.261017 521.1252 2.009411 521.6074 1.631191 522.0895 1.149187 522.5716 0.6811520 523.0537 0.3425660 523.5358 0.1245460 524.0179 3.0111000E-02 524.5001 9.8949000E-02 524.9822 0.2542740 525.4643 0.5371780 525.9464 0.8693580 526.4285 0.9901330 526.9106 0.7653580 527.3928 0.4177570 527.8749 0.3722800 528.3570 0.8294960 528.8391 1.125914 529.3212 1.214708 529.8033 1.202005 530.2855 1.123236 530.7676 0.9915160 531.2497 0.7912790 531.7318 0.4958040 532.2139 0.2012410 532.6960 0.1981530 533.1782 0.6216220 533.6603 0.9381240 534.1424 0.9231590 534.6245 0.8908980 535.1066 1.088863 535.5887 1.460754 536.0709 1.707047 536.5530 1.595522 537.0351 1.275990 537.5172 0.9714370 537.9993 0.6709290 538.4814 0.5185930 538.9636 0.5987240 539.4457 0.8443640 539.9278 1.166563 540.4099 1.585955 540.8920 1.938908 541.3741 2.308891 541.8563 2.508503 542.3384 2.137041 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