#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:42:58 +0300 (Thu, 26 Apr 2018) $ #$Revision: 524 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000076.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_1000076 loop_ _publ_author_name 'Konnert, J. A.' 'Evans, H. T.' _publ_section_title ; The crystal structure of erdite, NaFeS2*2H2O ; _journal_name_full 'American Mineralogist' _journal_page_first 516 _journal_page_last 521 _journal_volume 65 _journal_year 1980 _chemical_compound_source R070139 _chemical_formula_sum 'Fe H2 Na O2 S2' _chemical_name_mineral Erdite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 92.17 _cell_angle_gamma 90 _cell_length_a 10.693 _cell_length_b 9.115 _cell_length_c 5.507 _cell_volume 536.364 _exptl_crystal_density_diffrn 2.192 _cod_original_formula_sum 'Na Fe S2 (O2 H2)' _cod_database_code 9000772 _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 R070139.rod _rod_data_source.block 3500000 _rod_database.code 1000076 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 9000772 COD http://www.crystallography.net/cod/9000772.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 115.1836 0.0000000E+00 115.6658 1.666351 116.1479 4.036011 116.6300 5.294220 117.1121 5.256042 117.5942 3.659393 118.0763 2.232330 118.5584 0.6267700 119.0406 0.1605530 119.5227 0.7960210 120.0048 2.923035 120.4869 4.589081 120.9690 4.952820 121.4511 4.459564 121.9333 4.197571 122.4154 4.255432 122.8975 4.370483 123.3796 4.446564 123.8617 4.509003 124.3438 4.453308 124.8260 4.081726 125.3081 3.751587 125.7902 3.855896 126.2723 4.689484 126.7544 5.854095 127.2365 6.361572 127.7187 5.695282 128.2008 5.388824 128.6829 6.119751 129.1650 7.174164 129.6471 7.756897 130.1292 7.345459 130.6114 6.039093 131.0935 5.115723 131.5756 4.153473 132.0577 3.515930 132.5398 3.404510 133.0219 3.788849 133.5041 4.382507 133.9862 5.168884 134.4683 6.295868 134.9504 7.215942 135.4325 7.825378 135.9146 8.185028 136.3968 8.402832 136.8789 8.601288 137.3610 8.795807 137.8431 8.807861 138.3252 8.523102 138.8073 8.572296 139.2895 9.704041 139.7716 11.20865 140.2537 11.99652 140.7358 11.68533 141.2179 10.69955 141.7000 10.52618 142.1821 11.42151 142.6643 12.66763 143.1464 12.99896 143.6285 12.71808 144.1106 12.78052 144.5927 14.46017 145.0748 15.75043 145.5570 15.00763 146.0391 12.70557 146.5212 10.68323 147.0033 10.47455 147.4854 12.35037 147.9675 13.89084 148.4497 14.50702 148.9318 14.47812 149.4139 13.69470 149.8960 12.22989 150.3781 10.64072 150.8602 9.804718 151.3424 10.30231 151.8245 10.26764 152.3066 9.195313 152.7887 7.817596 153.2708 6.663818 153.7529 5.942993 154.2351 5.549042 154.7172 5.223785 155.1993 4.943207 155.6814 4.781006 156.1635 4.886719 156.6456 5.068390 157.1278 5.092010 157.6099 4.837799 158.0920 4.359833 158.5741 3.877625 159.0562 3.281708 159.5383 2.797638 160.0205 2.569183 160.5026 2.501587 160.9847 2.391388 161.4668 2.140015 161.9489 1.734009 162.4310 1.179382 162.9131 0.3474730 163.3953 0.4959110 163.8774 1.181793 164.3595 1.724396 164.8416 2.282745 165.3237 3.143799 165.8058 4.017242 166.2880 4.272736 166.7701 3.523346 167.2522 2.379852 167.7343 1.412994 168.2164 0.5827330 168.6985 0.1382750 169.1807 0.7570500 169.6628 1.736969 170.1449 2.150391 170.6270 1.375519 171.1091 2.2095000E-02 171.5912 0.7928770 172.0734 0.9422910 172.5555 0.3507690 173.0376 1.455231 173.5197 3.785706 174.0018 5.342682 174.4839 5.209686 174.9661 3.695984 175.4482 2.664001 175.9303 2.402069 176.4124 2.360382 176.8945 2.601959 177.3766 2.926178 177.8588 3.048187 178.3409 2.705536 178.8230 1.890717 179.3051 1.458588 179.7872 1.793945 180.2693 2.131042 180.7515 2.293274 181.2336 2.272369 181.7157 2.116577 182.1978 1.858551 182.6799 1.490845 183.1620 1.086334 183.6441 0.6296080 184.1263 0.1617130 184.6084 0.1642460 185.0905 0.4183960 185.5726 0.9584350 186.0547 2.232849 186.5368 4.400085 187.0190 5.691345 187.5011 5.440399 187.9832 4.819122 188.4653 4.586670 188.9474 4.833466 189.4296 5.384430 189.9117 6.009460 190.3938 6.750671 190.8759 8.173187 191.3580 10.90591 191.8401 14.08786 192.3223 16.87698 192.8044 19.20871 193.2865 20.98544 193.7686 21.58572 194.2507 21.40491 194.7328 21.70822 195.2150 22.98526 195.6971 24.98898 196.1792 27.27512 196.6613 29.85614 197.1434 32.63412 197.6255 35.31955 198.1077 38.08392 198.5898 41.39627 199.0719 45.69193 199.5540 50.80789 200.0361 55.94833 200.5182 60.93680 201.0004 66.23248 201.4825 71.83142 201.9646 77.82922 202.4467 84.36182 202.9288 91.27335 203.4109 98.64001 203.8930 107.6013 204.3752 118.9258 204.8573 131.2199 205.3394 143.7905 205.8215 156.7806 206.3036 170.7113 206.7857 185.8266 207.2679 202.0990 207.7500 220.1324 208.2321 239.7003 208.7142 261.4246 209.1963 285.5190 209.6784 311.9752 210.1606 340.6762 210.6427 371.5750 211.1248 404.4497 211.6069 439.9496 212.0890 478.6721 212.5711 519.0461 213.0533 561.6582 213.5354 605.6794 214.0175 649.9893 214.4996 694.0040 214.9817 738.6325 215.4638 775.7704 215.9460 808.4037 216.4281 833.1104 216.9102 849.1586 217.3923 856.0473 217.8744 852.8820 218.3565 838.4808 218.8387 811.6443 219.3208 777.4389 219.8029 733.3246 220.2850 684.7917 220.7671 632.8490 221.2492 578.4916 221.7314 525.4443 222.2135 476.5078 222.6956 432.3307 223.1777 392.2844 223.6598 356.9877 224.1419 325.2262 224.6240 296.1825 225.1062 269.7937 225.5883 246.9964 226.0704 229.3611 226.5525 216.6494 227.0346 204.3485 227.5167 191.4505 227.9989 179.3620 228.4810 169.6422 228.9631 162.4242 229.4452 156.6390 229.9273 151.9797 230.4094 148.2975 230.8916 145.0635 231.3737 142.4987 231.8558 140.1418 232.3379 137.4471 232.8200 134.4235 233.3021 131.6841 233.7843 130.2997 234.2664 129.2581 234.7485 126.8978 235.2306 122.3797 235.7127 116.7256 236.1948 111.0803 236.6770 105.3062 237.1591 100.0760 237.6412 96.52173 238.1233 93.41360 238.6054 89.16174 239.0875 82.74612 239.5697 75.76941 240.0518 70.92599 240.5339 68.71213 241.0160 67.02917 241.4981 65.21716 241.9802 63.43887 242.4624 61.81360 242.9445 60.35062 243.4266 59.16580 243.9087 58.47363 244.3908 58.33954 244.8729 58.54727 245.3550 59.12299 245.8372 59.93176 246.3193 60.82773 246.8014 61.75302 247.2835 62.87302 247.7656 64.61969 248.2477 67.43948 248.7299 69.78812 249.2120 70.64871 249.6941 71.41730 250.1762 73.32236 250.6583 76.71634 251.1404 80.75436 251.6226 84.15741 252.1047 86.99548 252.5868 88.90079 253.0689 88.88452 253.5510 88.71109 254.0331 89.34836 254.5153 91.14349 254.9974 94.22281 255.4795 99.10931 255.9616 107.2812 256.4437 114.0119 256.9258 118.1983 257.4080 121.9307 257.8901 126.4830 258.3722 132.1254 258.8543 138.4427 259.3364 144.8219 259.8185 150.8814 260.3007 158.0886 260.7828 167.1324 261.2649 176.5988 261.7470 185.5501 262.2291 193.9540 262.7112 202.2897 263.1934 211.0737 263.6755 220.1042 264.1576 230.5143 264.6397 242.6378 265.1218 255.5151 265.6039 268.2260 266.0861 280.9438 266.5682 294.8623 267.0503 311.3541 267.5324 330.9436 268.0145 349.5344 268.4966 365.3181 268.9788 382.0096 269.4609 401.1326 269.9430 422.6011 270.4251 445.6718 270.9072 469.8508 271.3893 495.0028 271.8715 521.2236 272.3536 549.0327 272.8357 577.0801 273.3178 604.5881 273.7999 631.7812 274.2820 659.1811 274.7642 687.0942 275.2463 715.5754 275.7284 744.7661 276.2105 777.5507 276.6926 807.9218 277.1747 833.5563 277.6568 855.3747 278.1389 875.6627 278.6211 895.9924 279.1032 915.4944 279.5853 929.8223 280.0674 939.0936 280.5495 944.4023 281.0316 945.8036 281.5138 943.3663 281.9959 937.0818 282.4780 926.8757 282.9601 913.1317 283.4422 896.5350 283.9243 876.2359 284.4065 855.0926 284.8886 833.9214 285.3707 812.1874 285.8528 788.8572 286.3349 763.4363 286.8170 737.0959 287.2992 711.3449 287.7813 685.9043 288.2634 661.7232 288.7455 640.1463 289.2276 619.7477 289.7097 599.0881 290.1919 577.8144 290.6740 555.9508 291.1561 532.9279 291.6382 508.6182 292.1203 485.4686 292.6024 464.3681 293.0846 444.1675 293.5667 423.4772 294.0488 402.0671 294.5309 381.6599 295.0130 364.2728 295.4951 349.9532 295.9773 334.4056 296.4594 315.9219 296.9415 297.2862 297.4236 280.5574 297.9057 265.8401 298.3878 252.1867 298.8700 239.1499 299.3521 226.7212 299.8342 214.4252 300.3163 201.6610 300.7984 189.6615 301.2805 179.3493 301.7627 170.4879 302.2448 161.7210 302.7269 152.1019 303.2090 142.2583 303.6911 133.9592 304.1732 127.8885 304.6554 122.0039 305.1375 115.0975 305.6196 107.6598 306.1017 101.0162 306.5838 95.77853 307.0659 91.37579 307.5481 86.75702 308.0302 81.81131 308.5123 77.09494 308.9944 73.09320 309.4765 69.38358 309.9586 65.17032 310.4408 60.17404 310.9229 55.05167 311.4050 50.71576 311.8871 47.12408 312.3692 43.90118 312.8513 41.31268 313.3335 38.90268 313.8156 35.89218 314.2977 32.14258 314.7798 28.68588 315.2619 26.73312 315.7440 26.15594 316.2262 24.88205 316.7083 22.14325 317.1904 19.07169 317.6725 16.57272 318.1546 14.65057 318.6367 12.91324 319.1188 11.06094 319.6010 9.209534 320.0831 7.755768 320.5652 6.783630 321.0473 6.098663 321.5294 5.895660 322.0115 5.970551 322.4937 5.426636 322.9758 3.549469 323.4579 1.169708 323.9400 0.6403500 324.4221 3.094116 324.9042 4.638672 325.3864 2.972229 325.8685 0.4053960 326.3506 2.640717 326.8327 2.770233 327.3148 1.782867 327.7969 1.090240 328.2791 0.7151490 328.7612 0.3982540 329.2433 0.3857120 329.7254 0.2721560 330.2075 0.5892640 330.6896 2.310944 331.1718 4.129303 331.6539 5.424316 332.1360 6.134003 332.6181 6.010712 333.1002 4.098877 333.5823 2.072021 334.0645 1.422913 334.5466 2.018738 335.0287 2.383453 335.5108 1.468903 335.9929 0.5863950 336.4750 2.481964 336.9572 4.510010 337.4393 6.133484 337.9214 7.244431 338.4035 7.792099 338.8856 7.455475 339.3677 5.916794 339.8499 3.802155 340.3320 2.906677 340.8141 3.961334 341.2962 4.709671 341.7783 4.394165 342.2604 3.659302 342.7426 3.345032 343.2247 3.690628 343.7068 4.393661 344.1889 5.156601 344.6710 6.304398 345.1531 6.298981 345.6353 3.573196 346.1174 0.7656560 346.5995 0.3972170 347.0816 2.379120 347.5637 4.337540 348.0458 4.058472 348.5280 1.392120 349.0101 0.5425720 349.4922 1.234573 349.9743 1.847366 350.4564 3.039871 350.9385 4.543823 351.4207 5.591003 351.9028 5.655579 352.3849 5.085632 352.8670 5.397339 353.3491 6.974915 353.8312 8.947769 354.3134 11.76225 354.7955 14.70268 355.2776 16.90097 355.7597 18.06044 356.2418 18.61055 356.7239 19.24097 357.2061 19.74968 357.6882 20.82169 358.1703 23.07887 358.6524 25.38144 359.1345 26.74115 359.6166 27.22177 360.0987 27.71982 360.5808 29.13097 361.0630 31.54730 361.5451 34.00218 362.0272 36.45425 362.5093 38.97629 362.9914 41.84671 363.4735 44.79434 363.9557 47.19608 364.4378 48.62347 364.9199 49.39259 365.4020 50.85997 365.8841 53.55423 366.3662 56.27554 366.8484 58.60297 367.3305 61.01750 367.8126 64.26724 368.2947 68.50012 368.7768 72.81145 369.2589 75.57693 369.7411 75.82037 370.2232 77.18884 370.7053 80.48798 371.1874 84.28766 371.6695 87.91537 372.1516 91.33698 372.6338 94.92372 373.1159 98.97978 373.5980 103.4887 374.0801 108.2332 374.5622 113.5675 375.0443 118.7040 375.5265 123.2940 376.0086 127.5570 376.4907 131.7357 376.9728 135.9086 377.4549 140.2249 377.9370 145.0720 378.4192 150.5857 378.9013 156.2533 379.3834 161.6821 379.8655 167.3633 380.3476 173.9236 380.8297 181.4697 381.3119 189.0523 381.7940 195.3917 382.2761 200.5397 382.7582 206.5498 383.2403 214.2528 383.7224 222.2267 384.2046 229.6995 384.6867 236.6963 385.1688 243.2507 385.6509 248.9623 386.1330 254.1583 386.6151 259.6034 387.0973 265.2463 387.5794 271.3069 388.0615 278.5923 388.5436 286.1906 389.0257 292.7242 389.5078 297.5934 389.9900 301.9640 390.4721 307.1590 390.9542 312.9803 391.4363 317.7225 391.9184 320.7745 392.4005 322.5092 392.8827 323.4138 393.3648 323.4829 393.8469 323.1746 394.3290 322.5246 394.8111 321.5907 395.2932 320.6804 395.7754 319.9249 396.2575 318.6248 396.7396 316.2930 397.2217 312.9134 397.7038 308.5369 398.1859 302.0498 398.6681 295.2321 399.1501 289.7904 399.6323 285.2703 400.1144 279.6128 400.5965 271.5584 401.0786 261.9419 401.5607 253.4228 402.0428 246.8443 402.5250 239.6421 403.0071 230.8413 403.4892 221.6992 403.9713 213.6377 404.4534 206.8162 404.9355 200.1179 405.4177 192.3040 405.8998 183.1602 406.3819 175.2878 406.8640 169.7946 407.3461 164.2231 407.8282 157.0173 408.3104 148.7175 408.7925 140.8721 409.2746 134.4353 409.7567 129.0498 410.2388 122.9084 410.7209 114.2443 411.2031 107.1963 411.6852 103.3295 412.1673 100.5215 412.6494 96.52425 413.1315 90.85269 413.6136 84.95677 414.0958 80.90747 414.5779 79.25491 415.0600 77.17035 415.5421 74.63510 416.0242 71.67593 416.5063 68.01781 416.9885 63.90990 417.4706 59.92599 417.9527 56.34145 418.4348 53.19443 418.9169 50.60641 419.3990 48.77745 419.8812 47.11005 420.3633 45.72116 420.8454 44.25249 421.3275 42.33849 421.8096 39.88890 422.2917 37.18825 422.7739 34.25732 423.2560 31.14754 423.7381 28.89749 424.2202 28.13188 424.7023 27.63219 425.1844 26.37483 425.6666 24.55652 426.1487 22.88216 426.6308 21.95662 427.1129 21.20061 427.5950 19.61926 428.0771 17.14462 428.5593 14.76134 429.0414 12.87418 429.5235 11.51598 430.0056 10.71829 430.4877 10.88707 430.9698 10.69519 431.4520 8.908447 431.9341 6.390656 432.4162 4.954224 432.8983 5.119202 433.3804 5.971848 433.8625 6.655426 434.3447 7.197174 434.8268 6.962357 435.3089 5.048477 435.7910 3.100372 436.2731 2.147934 436.7552 2.116425 437.2374 2.632980 437.7195 3.587387 438.2016 4.715454 438.6837 4.985489 439.1658 3.538193 439.6479 2.318649 440.1301 1.576660 440.6122 1.052567 441.0943 0.5080260 441.5764 0.1006620 442.0585 0.6809690 442.5406 1.164124 443.0227 1.602097 443.5049 1.565399 443.9870 0.7380830 444.4691 0.2485660 444.9512 1.499176 445.4333 2.720459 445.9154 3.480942 446.3976 3.539108 446.8797 3.080841 447.3618 2.404510 447.8439 1.289856 448.3260 0.6184690 448.8081 0.9633940 449.2903 1.505127 449.7724 1.712769 450.2545 1.576492 450.7366 1.483795 451.2187 1.937927 451.7008 2.715103 452.1830 2.710587 452.6651 1.482269 453.1472 0.5436400 453.6293 1.099594 454.1114 2.493530 454.5935 3.891815 455.0757 5.346176 455.5578 6.324936 456.0399 5.728256 456.5220 3.910431 457.0041 3.203781 457.4862 4.761032 457.9684 6.840393 458.4505 6.727142 458.9326 4.456711 459.4147 3.455612 459.8968 5.232117 460.3789 7.836243 460.8611 9.636093 461.3432 10.58636 461.8253 11.36880 462.3074 12.46095 462.7895 13.74452 463.2716 14.62057 463.7538 14.88113 464.2359 15.08640 464.7180 14.73291 465.2001 14.55164 465.6822 15.51970 466.1643 17.69922 466.6465 20.14656 467.1286 21.88205 467.6107 22.91037 468.0928 23.76550 468.5749 23.90269 469.0570 24.32245 469.5392 25.74727 470.0213 27.51228 470.5034 28.47144 470.9855 28.11638 471.4676 27.31065 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