#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:45:44 +0300 (Thu, 26 Apr 2018) $ #$Revision: 568 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000113.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_1000113 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 R100166 _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 R100166.rod _rod_data_source.block 3500000 _rod_database.code 1000113 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 145.5667 0.0000000E+00 146.0488 0.3335190 146.5310 0.9634480 147.0131 1.312675 147.4952 0.9925990 147.9773 0.6789090 148.4594 1.233437 148.9415 2.450317 149.4237 3.563805 149.9058 4.458641 150.3879 5.133064 150.8700 5.527985 151.3521 5.134094 151.8342 3.870132 152.3164 2.858047 152.7985 2.310394 153.2806 1.968460 153.7627 1.673317 154.2448 1.355385 154.7269 0.9501190 155.2091 0.5255430 155.6912 0.1497340 156.1733 0.1697080 156.6554 0.3420030 157.1375 0.2339320 157.6196 0.2328340 158.1018 1.182793 158.5839 1.782639 159.0660 1.893951 159.5481 1.803284 160.0302 1.632523 160.5123 1.459656 160.9945 1.277000 161.4766 1.097130 161.9587 0.7498170 162.4408 0.7477870 162.9229 1.356407 163.4050 2.096710 163.8871 2.472466 164.3693 2.305687 164.8514 1.936905 165.3335 2.171249 165.8156 3.795059 166.2977 4.955826 166.7798 5.157486 167.2620 4.697746 167.7441 3.912148 168.2262 2.750717 168.7083 1.528381 169.1904 1.261391 169.6725 2.318977 170.1547 3.392815 170.6368 4.072853 171.1189 4.406624 171.6010 4.436790 172.0831 4.099068 172.5652 3.662491 173.0474 3.657547 173.5295 4.332222 174.0116 4.917717 174.4937 5.087227 174.9758 4.906990 175.4579 4.626373 175.9401 4.832558 176.4222 5.130989 176.9043 5.030014 177.3864 4.328903 177.8685 3.430840 178.3506 2.837807 178.8328 2.579742 179.3149 2.808250 179.7970 3.608696 180.2791 4.451561 180.7612 5.084396 181.2433 5.375069 181.7255 5.385887 182.2076 5.218513 182.6897 4.804321 183.1718 4.324043 183.6539 3.745682 184.1360 3.152191 184.6181 2.650093 185.1003 2.304512 185.5824 2.062500 186.0645 1.709419 186.5466 0.7135310 187.0287 0.3023990 187.5108 1.230835 187.9930 2.669266 188.4751 3.514984 188.9572 3.120018 189.4393 1.753387 189.9214 0.9157180 190.4035 1.064247 190.8857 1.234932 191.3678 1.273796 191.8499 1.215782 192.3320 1.135201 192.8141 1.071114 193.2962 1.026299 193.7784 1.023727 194.2605 1.195206 194.7426 1.263474 195.2247 0.9723280 195.7068 0.4691240 196.1889 0.1909870 196.6711 0.4502410 197.1532 1.139679 197.6353 1.665192 198.1174 2.172050 198.5995 2.414925 199.0816 2.134224 199.5638 1.394569 200.0459 0.6460720 200.5280 8.5205004E-02 201.0101 0.2521440 201.4922 0.3480910 201.9743 4.4250000E-02 202.4565 0.4472430 202.9386 0.3049390 203.4207 0.2737200 203.9028 0.6754230 204.3849 0.3077850 204.8670 0.4244610 205.3492 0.9517060 205.8313 1.140732 206.3134 1.123512 206.7955 1.026047 207.2776 0.8284910 207.7597 0.6357880 208.2419 0.4090500 208.7240 0.2467580 209.2061 0.2824170 209.6882 0.5902630 210.1703 1.046562 210.6524 1.546822 211.1346 2.296494 211.6167 2.514130 212.0988 1.403893 212.5809 6.4713001E-02 213.0630 0.9315190 213.5451 0.7694020 214.0273 1.2367000E-02 214.5094 0.5004730 214.9915 0.4681930 215.4736 0.6020050 215.9557 1.160675 216.4378 1.855042 216.9200 2.423615 217.4021 2.767227 217.8842 2.917633 218.3663 2.920654 218.8484 2.598145 219.3305 2.338402 219.8127 2.179276 220.2948 2.105408 220.7769 2.088066 221.2590 2.110504 221.7411 2.189590 222.2232 2.407608 222.7054 2.992065 223.1875 3.450584 223.6696 3.678596 224.1517 3.792183 224.6338 3.956303 225.1159 4.247757 225.5980 4.568062 226.0802 4.630234 226.5623 3.890961 227.0444 3.544327 227.5265 4.007324 228.0086 4.828400 228.4907 5.440872 228.9729 5.605518 229.4550 5.445835 229.9371 5.262779 230.4192 5.056736 230.9013 4.829514 231.3834 4.514084 231.8656 4.194897 232.3477 3.969505 232.8298 3.859001 233.3119 3.910851 233.7940 4.316517 234.2761 5.272991 234.7583 6.029316 235.2404 6.311363 235.7225 6.272148 236.2046 6.159176 236.6867 6.017204 237.1688 5.949436 237.6510 6.275143 238.1331 7.128307 238.6152 7.607475 239.0973 6.951706 239.5794 5.730480 240.0615 5.260757 240.5437 6.087814 241.0258 7.355606 241.5079 8.009357 241.9900 8.099007 242.4721 7.822472 242.9542 7.027527 243.4364 5.957695 243.9185 5.143497 244.4006 4.706356 244.8827 4.412243 245.3648 4.063644 245.8469 3.666183 246.3290 3.265190 246.8112 2.805340 247.2933 2.347885 247.7754 2.086632 248.2575 2.104229 248.7396 2.253593 249.2217 2.468369 249.7039 2.720715 250.1860 2.911087 250.6681 3.048927 251.1502 3.093575 251.6323 2.842300 252.1144 2.079140 252.5966 1.364014 253.0787 1.021656 253.5608 0.9609950 254.0429 0.9878310 254.5250 1.027370 255.0071 1.082973 255.4893 1.143509 255.9714 1.146561 256.4535 1.263916 256.9356 1.725578 257.4177 2.309246 257.8998 2.617542 258.3820 2.302628 258.8641 1.601227 259.3462 1.480183 259.8283 2.531467 260.3104 3.243603 260.7925 2.986851 261.2747 2.166397 261.7568 1.298233 262.2389 0.6349300 262.7210 0.2225990 263.2031 0.1731300 263.6852 0.6857030 264.1674 1.234138 264.6495 1.911339 265.1316 2.467495 265.6137 2.572151 266.0958 2.064888 266.5779 1.205475 267.0601 0.5907290 267.5422 0.2431450 268.0243 0.1540680 268.5064 0.3912090 268.9885 0.7967410 269.4706 1.323418 269.9528 1.935158 270.4349 2.427689 270.9170 2.328197 271.3991 1.172684 271.8812 0.5868760 272.3633 1.124893 272.8455 1.826416 273.3276 1.907551 273.8097 1.209522 274.2918 0.1943050 274.7739 0.4773030 275.2560 0.8205950 275.7382 0.7332570 276.2202 0.2803990 276.7024 1.262058 277.1845 1.519142 277.6666 1.014221 278.1487 0.2673800 278.6308 8.7162003E-02 279.1129 9.5965996E-02 279.5951 0.1798590 280.0772 3.5296999E-02 280.5593 7.8056000E-02 281.0414 4.4209999E-03 281.5235 0.2409900 282.0056 0.5332600 282.4878 0.7512280 282.9699 0.8789710 283.4520 1.050949 283.9341 1.296116 284.4162 1.551285 284.8983 1.856636 285.3805 2.160748 285.8626 2.320980 286.3447 2.201031 286.8268 1.809963 287.3089 1.658421 287.7910 2.088715 288.2732 2.373684 288.7553 2.130901 289.2374 1.599468 289.7195 1.308590 290.2016 1.616936 290.6837 2.340405 291.1659 2.431080 291.6480 1.088387 292.1301 5.2361000E-02 292.6122 0.3120880 293.0943 0.2213400 293.5764 2.5474999E-02 294.0586 0.2943340 294.5407 0.6120000 295.0228 1.053562 295.5049 1.992901 295.9870 2.590656 296.4691 2.543465 296.9513 2.258339 297.4334 2.253025 297.9155 2.680779 298.3976 3.165955 298.8797 3.065361 299.3618 1.967300 299.8440 0.9974630 300.3261 5.8369000E-02 300.8082 0.8521730 301.2903 0.9957120 301.7724 0.4599380 302.2545 0.3501890 302.7367 1.005051 303.2188 1.531300 303.7009 1.679066 304.1830 1.032684 304.6651 0.3787990 305.1472 0.2712100 305.6294 0.6772120 306.1115 1.170353 306.5936 1.386566 307.0757 1.307480 307.5578 1.286007 308.0399 1.280983 308.5221 1.359764 309.0042 1.602642 309.4863 1.957867 309.9684 2.309711 310.4505 2.597923 310.9326 2.813404 311.4148 2.862179 311.8969 2.496868 312.3790 2.276825 312.8611 2.518021 313.3432 2.959480 313.8253 3.142792 314.3075 2.845066 314.7896 2.272591 315.2717 1.944782 315.7538 1.878960 316.2359 2.033989 316.7180 2.162464 317.2001 2.619392 317.6823 3.814884 318.1644 5.864464 318.6465 8.557133 319.1286 11.59269 319.6107 14.95797 320.0928 18.78244 320.5750 23.56241 321.0571 28.46294 321.5392 33.46798 322.0213 38.26271 322.5034 41.55406 322.9855 41.79956 323.4677 38.43095 323.9498 35.90316 324.4319 34.13722 324.9140 33.11824 325.3961 32.83197 325.8782 33.28381 326.3604 34.57983 326.8425 36.83350 327.3246 39.90633 327.8067 42.81260 328.2888 45.43983 328.7709 48.06218 329.2531 50.89666 329.7352 53.73682 330.2173 56.12546 330.6994 57.81079 331.1815 59.18349 331.6636 61.32916 332.1458 64.38440 332.6279 68.11144 333.1100 72.10683 333.5921 76.97290 334.0742 83.30021 334.5563 91.18111 335.0385 100.5391 335.5206 111.2060 336.0027 123.3989 336.4848 136.7217 336.9669 152.3345 337.4490 168.1612 337.9312 188.1465 338.4133 209.2058 338.8954 218.9848 339.3775 204.7477 339.8596 164.2412 340.3417 127.2585 340.8239 89.70148 341.3060 59.23108 341.7881 40.44234 342.2702 30.74619 342.7523 25.39522 343.2344 21.67566 343.7166 19.46494 344.1987 18.08773 344.6808 18.81914 345.1629 18.89606 345.6450 17.95955 346.1271 16.27562 346.6093 13.93285 347.0914 11.03009 347.5735 8.016464 348.0556 5.791740 348.5377 4.649132 349.0198 3.828197 349.5020 3.457840 349.9841 3.256184 350.4662 3.035683 350.9483 2.779163 351.4304 2.606487 351.9125 2.676018 352.3947 3.023537 352.8768 3.455261 353.3589 4.092709 353.8410 4.694050 354.3231 4.958508 354.8052 5.116268 355.2874 5.649319 355.7695 6.904259 356.2516 8.778633 356.7337 10.75980 357.2158 13.33271 357.6979 15.30296 358.1800 16.32523 358.6621 16.70521 359.1443 16.80857 359.6264 16.80647 360.1085 16.64948 360.5906 16.15038 361.0727 14.98223 361.5548 14.33831 362.0370 14.43693 362.5191 14.97469 363.0012 15.90418 363.4833 17.16254 363.9654 18.53178 364.4475 19.78781 364.9297 20.91830 365.4118 22.14147 365.8939 23.53801 366.3760 24.94322 366.8581 26.06947 367.3402 27.15695 367.8224 28.72974 368.3045 31.22601 368.7866 34.29351 369.2687 36.70352 369.7508 37.70583 370.2329 39.75701 370.7151 44.06017 371.1972 49.54409 371.6793 55.44374 372.1614 61.55734 372.6435 67.61423 373.1256 73.58806 373.6078 79.57216 374.0899 84.27548 374.5720 90.29343 375.0541 91.87837 375.5362 83.20905 376.0183 65.12329 376.5005 46.27894 376.9826 31.11094 377.4647 19.52817 377.9468 11.37918 378.4289 7.413746 378.9110 5.290272 379.3932 4.073170 379.8753 3.454552 380.3574 2.898174 380.8395 2.186623 381.3216 1.510487 381.8037 1.197052 382.2859 0.7664856 382.7680 1.148548 383.2501 0.3814280 383.7322 0.5019530 384.2143 0.6019440 384.6964 0.3197820 385.1786 1.241570 385.6607 1.584515 386.1428 1.478889 386.6249 1.225094 387.1070 0.8428730 387.5891 0.4678380 388.0713 0.2544750 388.5534 0.1880870 389.0355 0.2220340 389.5176 0.4939190 389.9997 0.7748640 390.4818 0.7625050 390.9640 0.4620900 391.4461 0.2253840 391.9282 0.3366580 392.4103 0.7100330 392.8924 0.8645590 393.3745 0.5314640 393.8567 0.2921710 394.3388 0.5521620 394.8209 1.046680 395.3030 1.222755 395.7851 0.8535960 396.2672 1.018456 396.7494 0.2598570 397.2315 0.6207960 397.7136 0.6156200 398.1957 0.1957400 398.6778 1.090778 399.1599 1.477657 399.6420 1.307320 400.1241 0.8424340 400.6063 0.2712550 401.0884 0.4186020 401.5705 0.8444250 402.0526 0.9278790 402.5347 0.8779220 403.0168 0.6941180 403.4990 0.4309580 403.9811 0.1778530 404.4632 2.0290000E-02 404.9453 0.2205540 405.4274 0.6025350 405.9095 1.623978 406.3917 2.012287 406.8738 1.220394 407.3559 0.2236860 407.8380 0.3622170 408.3201 0.4253650 408.8022 0.1215360 409.2844 0.5223960 409.7665 1.560848 410.2486 1.988094 410.7307 1.012123 411.2128 0.2660410 411.6949 0.4027710 412.1771 1.050060 412.6592 1.577923 413.1413 1.664482 413.6234 1.503700 414.1055 1.481968 414.5876 1.585869 415.0698 1.874382 415.5519 2.674824 416.0340 3.454044 416.5161 3.807087 416.9982 3.700699 417.4803 3.447948 417.9625 3.303814 418.4446 3.246426 418.9267 3.091160 419.4088 2.724239 419.8909 2.448433 420.3730 2.507355 420.8552 2.788109 421.3373 3.081051 421.8194 3.360065 422.3015 3.575470 422.7836 3.637245 423.2657 3.547184 423.7479 3.454018 424.2300 3.374397 424.7121 3.365597 425.1942 3.514141 425.6763 3.843246 426.1584 4.198917 426.6406 4.629631 427.1227 5.012619 427.6048 5.049522 428.0869 4.664452 428.5690 4.288040 429.0511 4.303238 429.5333 4.733360 430.0154 5.248074 430.4975 6.227325 430.9796 6.932667 431.4617 6.803257 431.9438 6.063873 432.4260 5.307804 432.9081 4.819962 433.3902 4.434559 433.8723 3.799755 434.3544 2.380302 434.8365 1.636818 435.3187 2.205463 435.8008 3.076267 436.2829 3.408020 436.7650 3.125023 437.2471 2.675827 437.7292 2.488758 438.2114 2.573822 438.6935 2.458027 439.1756 1.699059 439.6577 1.236267 440.1398 1.555210 440.6219 2.207016 441.1040 2.548531 441.5862 2.281487 442.0683 1.750401 442.5504 1.596039 443.0325 1.910442 443.5146 2.175465 443.9967 2.279469 444.4789 2.381523 444.9610 2.726109 445.4431 3.185219 445.9252 3.287979 446.4073 2.468773 446.8894 1.049271 447.3716 0.3085290 447.8537 0.4005360 448.3358 0.7948070 448.8179 1.568085 449.3000 2.387459 449.7821 2.832809 450.2643 2.751698 450.7464 2.609409 451.2285 2.905441 451.7106 3.524208 452.1927 3.849072 452.6748 3.693913 453.1570 3.343475 453.6391 2.981941 454.1212 2.629967 454.6033 2.437103 455.0854 2.640015 455.5675 2.889397 456.0497 2.796535 456.5318 2.399761 457.0139 2.193596 457.4960 2.461922 457.9781 3.006943 458.4602 3.385254 458.9424 3.665730 459.4245 3.645748 459.9066 2.977760 460.3887 2.168678 460.8708 1.801708 461.3529 1.947956 461.8351 2.189201 462.3172 2.087669 462.7993 1.613869 463.2814 1.546799 463.7635 2.361546 464.2456 3.006401 464.7278 3.097950 465.2099 2.904160 465.6920 2.809978 466.1741 2.985687 466.6562 3.263622 467.1383 3.305637 467.6205 2.997299 468.1026 2.827263 468.5847 2.902962 469.0668 2.969624 469.5489 2.840977 470.0310 2.591713 470.5132 2.445580 470.9953 2.584976 471.4774 2.875820 471.9595 2.949394 472.4416 2.741520 472.9237 2.567062 473.4059 2.486507 473.8880 2.516125 474.3701 2.742916 474.8522 3.188972 475.3343 3.549633 475.8164 3.518421 476.2986 3.264221 476.7807 3.302891 477.2628 3.779697 477.7449 4.053242 478.2270 3.433220 478.7091 2.182499 479.1913 1.443623 479.6734 1.549488 480.1555 1.870525 480.6376 2.178234 481.1197 2.457607 481.6018 2.694996 482.0839 2.889980 482.5660 2.988602 483.0482 2.893841 483.5303 2.519325 484.0124 2.265396 484.4945 2.038197 484.9766 2.009872 485.4587 2.554394 485.9409 3.370995 486.4230 3.712799 486.9051 3.131840 487.3872 1.991688 487.8693 1.386082 488.3514 1.793579 488.8336 1.825020 489.3157 0.8861310 489.7978 1.3332000E-02 490.2799 0.1421320 490.7620 0.4670640 491.2441 1.303127 491.7263 2.105148 492.2084 2.785931 492.6905 2.825073 493.1726 1.916813 493.6547 1.103958 494.1368 0.8305170 494.6190 0.8653070 495.1011 1.068245 495.5832 1.447823 496.0653 1.733746 496.5474 1.494411 497.0295 0.9891360 497.5117 1.143661 497.9938 2.255795 498.4759 3.354229 498.9580 3.620258 499.4401 3.165188 499.9222 2.695713 500.4044 2.158962 500.8865 1.712078 501.3686 1.520916 501.8507 1.465031 502.3328 1.230423 502.8149 0.7007520 503.2971 0.1810230 503.7792 0.1242260 504.2613 0.6975630 504.7434 1.154636 505.2255 1.615284 505.7076 1.858082 506.1898 1.647228 506.6719 1.152813 507.1540 0.6993790 507.6361 0.4568370 508.1182 0.3642540 508.6003 0.2679560 509.0825 0.1003340 509.5646 0.1118890 510.0467 0.4947660 510.5288 0.9188040 511.0109 1.213165 511.4930 1.388584 511.9752 1.556667 512.4573 1.902336 512.9394 2.215813 513.4215 1.883129 513.9036 0.7690660 514.3857 0.1375810 514.8679 0.3509290 515.3500 0.2404900 515.8321 0.3204650 516.3142 0.6326980 516.7963 0.8316230 517.2784 0.7411310 517.7606 0.4656410 518.2427 0.6811057 518.7248 0.4102860 519.2069 0.7848280 519.6890 0.8887410 520.1711 0.7816730 520.6533 0.7573620 521.1354 1.006165 521.6175 1.073383 522.0996 0.7072750 522.5817 0.2266960 523.0638 5.4660002E-03 523.5460 4.1747998E-02 524.0281 7.5668000E-02 524.5102 0.2447810 524.9923 0.9004940 525.4744 0.9319500 525.9565 1.240134 526.4387 1.384026 526.9208 1.652500 527.4029 1.616341 527.8850 1.849194 528.3671 2.462044 528.8492 2.910381 529.3314 2.387577 529.8135 1.038822 530.2956 0.3124960 530.7777 0.4118160 531.2598 0.8863220 531.7419 1.865456 532.2241 2.946774 532.7062 3.406876 533.1883 2.865799 533.6704 2.188862 534.1525 1.885960 534.6346 1.894859 535.1168 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