#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:01:40 +0300 (Thu, 26 Apr 2018) $ #$Revision: 611 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100013.rod $ #------------------------------------------------------------------------------ # # 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_2100013 loop_ _publ_author_name 'Jumas, J. C.' 'Philippot, E.' 'Maurin, M.' _publ_section_title ; Structure du rhodostannite synthetique Locality: synthetic ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 2195 _journal_page_last 2197 _journal_paper_doi 10.1107/S0567740879008761 _journal_volume 35 _journal_year 1979 _chemical_compound_source R120139 _chemical_formula_sum 'Cu Fe0.5 S4 Sn1.5' _chemical_name_mineral Rhodostannite _space_group_IT_number 88 _symmetry_space_group_name_Hall 'I 4bw -1bw' _symmetry_space_group_name_H-M 'I 41/a :1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.305 _cell_length_b 7.305 _cell_length_c 10.330 _cell_volume 551.240 _exptl_crystal_density_diffrn 4.793 _cod_original_sg_symbol_H-M 'I 41/a' _cod_original_formula_sum 'Cu (Fe.5 Sn1.5) S4' _cod_database_code 9011211 _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 R120139.rod _rod_data_source.block 3500000 _rod_database.code 2100013 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 9011211 COD http://www.crystallography.net/cod/9011211.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 140.8576 0.0000000E+00 141.3397 4.5295998E-02 141.8218 6.7329998E-03 142.3039 7.8350000E-02 142.7860 0.4412650 143.2681 0.9317970 143.7503 1.233028 144.2324 1.467949 144.7145 1.278927 145.1966 1.021492 145.6787 0.7003440 146.1608 0.3933300 146.6430 0.1454770 147.1251 3.7907001E-02 147.6072 0.1150890 148.0893 8.2976997E-02 148.5714 0.3008800 149.0535 0.3705250 149.5357 0.2619090 150.0178 0.1061130 150.4999 0.1259650 150.9820 0.4830170 151.4641 0.6621320 151.9462 0.5145000 152.4284 0.2653350 152.9105 6.6334002E-02 153.3926 2.1503000E-02 153.8747 8.2050003E-03 154.3568 8.6220004E-02 154.8389 0.3637390 155.3211 0.6047400 155.8032 0.7808340 156.2853 0.9203110 156.7674 1.070679 157.2495 1.254932 157.7316 1.445789 158.2138 1.510117 158.6959 1.335323 159.1780 1.180038 159.6601 1.098713 160.1422 1.087429 160.6243 1.157539 161.1065 1.342365 161.5886 1.585545 162.0707 1.648476 162.5528 1.318027 163.0349 1.011898 163.5170 1.057186 163.9991 1.412991 164.4813 1.657070 164.9634 1.407459 165.4455 0.8911590 165.9276 0.6473770 166.4097 0.9156300 166.8918 1.333237 167.3740 1.470184 167.8561 1.271854 168.3382 1.052177 168.8203 1.000248 169.3024 1.035328 169.7845 1.074127 170.2667 1.112862 170.7488 1.121300 171.2309 0.9997860 171.7130 0.6253930 172.1951 0.3534890 172.6772 0.3798980 173.1594 0.5652120 173.6415 0.7011680 174.1236 0.6330830 174.6057 0.4194070 175.0878 0.4236760 175.5699 0.8529090 176.0521 1.287949 176.5342 1.700008 177.0163 2.034164 177.4984 2.191349 177.9805 2.172318 178.4626 1.842514 178.9448 1.693665 179.4269 2.006378 179.9090 2.415836 180.3911 2.670731 180.8732 2.798779 181.3553 2.905338 181.8375 2.992935 182.3196 3.015259 182.8017 3.132568 183.2838 3.319759 183.7659 3.495964 184.2480 3.738323 184.7301 4.013935 185.2123 4.303005 185.6944 4.687660 186.1765 5.191597 186.6586 5.498287 187.1407 5.526768 187.6228 5.424408 188.1050 5.242638 188.5871 4.996853 189.0692 4.795818 189.5513 4.777527 190.0334 4.936493 190.5155 5.030022 190.9977 4.975895 191.4798 4.869770 191.9619 4.803547 192.4440 4.782852 192.9261 4.829506 193.4082 5.104939 193.8904 5.510384 194.3725 5.672764 194.8546 5.194817 195.3367 4.442600 195.8188 4.182529 196.3009 4.626854 196.7831 5.242043 197.2652 5.739254 197.7473 6.108166 198.2294 6.273804 198.7115 6.050823 199.1936 5.549656 199.6758 5.361164 200.1579 5.678101 200.6400 6.079170 201.1221 6.425850 201.6042 6.679874 202.0863 6.744686 202.5685 6.443787 203.0506 5.811699 203.5327 5.472584 204.0148 5.811680 204.4969 6.055080 204.9790 5.809956 205.4612 5.215717 205.9433 4.651104 206.4254 4.437298 206.9075 4.600147 207.3896 4.606094 207.8717 4.300091 208.3539 3.968594 208.8360 3.689106 209.3181 3.460331 209.8002 3.254074 210.2823 3.057247 210.7644 2.884880 211.2466 2.592239 211.7287 2.015839 212.2108 1.486786 212.6929 1.189266 213.1750 1.074448 213.6571 0.9362030 214.1393 0.5602530 214.6214 0.1293910 215.1035 0.4958110 215.5856 0.2867550 216.0677 5.5836000E-02 216.5498 7.6114997E-02 217.0320 0.3420790 217.5141 0.7055850 217.9962 1.059147 218.4783 1.413094 218.9604 1.550640 219.4425 1.280113 219.9247 0.9769780 220.4068 0.8695110 220.8889 0.9619290 221.3710 1.126957 221.8531 1.272137 222.3352 1.393234 222.8174 1.469463 223.2995 1.480022 223.7816 1.462200 224.2637 1.462456 224.7458 1.478954 225.2279 1.434711 225.7100 1.224716 226.1922 0.8797570 226.6743 0.6473960 227.1564 0.6846280 227.6385 0.7524600 228.1206 0.6202160 228.6027 0.2736700 229.0849 0.1429710 229.5670 0.6400300 230.0491 1.119427 230.5312 1.312191 231.0133 0.8237230 231.4954 0.2200850 231.9776 0.1997380 232.4597 0.8328820 232.9418 1.556290 233.4239 2.029846 233.9060 2.362007 234.3881 2.706188 234.8703 3.091309 235.3524 3.512459 235.8345 3.966793 236.3166 4.459507 236.7987 4.976871 237.2808 5.524315 237.7630 6.090107 238.2451 6.667213 238.7272 7.248669 239.2093 7.848171 239.6914 8.471237 240.1735 9.103596 240.6557 9.819122 241.1378 10.69971 241.6199 11.65184 242.1020 12.57438 242.5841 13.41204 243.0662 14.26463 243.5484 15.31617 244.0305 16.62180 244.5126 17.97857 244.9947 19.30814 245.4768 20.66628 245.9589 22.11772 246.4410 23.69090 246.9232 25.31419 247.4053 26.92997 247.8874 28.63995 248.3695 30.06521 248.8516 30.95699 249.3337 31.68195 249.8159 32.54873 250.2980 33.64719 250.7801 34.77716 251.2622 35.65128 251.7443 36.33573 252.2264 36.55326 252.7086 36.01555 253.1907 35.26052 253.6728 34.63659 254.1549 34.24194 254.6370 33.97887 255.1191 33.69839 255.6013 33.37254 256.0834 33.09534 256.5655 32.93541 257.0476 32.76859 257.5297 32.44994 258.0118 31.98555 258.4940 31.55612 258.9761 31.40846 259.4582 31.62096 259.9403 31.94628 260.4224 32.53062 260.9045 33.09579 261.3867 33.47217 261.8688 33.64384 262.3509 33.68900 262.8330 33.68102 263.3151 33.57166 263.7972 33.59671 264.2794 33.88137 264.7615 34.16853 265.2436 34.33434 265.7257 34.36567 266.2078 34.29760 266.6899 34.15125 267.1721 33.90560 267.6542 33.72088 268.1363 33.58233 268.6184 33.50267 269.1005 33.54202 269.5826 33.66145 270.0648 33.72585 270.5469 33.60123 271.0290 33.27470 271.5111 33.18082 271.9932 33.44026 272.4753 33.73527 272.9575 33.96334 273.4396 34.16018 273.9217 34.37063 274.4038 34.61633 274.8859 34.87613 275.3680 35.03744 275.8501 35.00737 276.3322 34.99868 276.8144 35.15557 277.2965 35.42707 277.7786 35.62266 278.2607 35.60401 278.7428 35.44050 279.2249 35.48672 279.7071 35.90872 280.1892 36.30070 280.6713 36.54853 281.1534 36.70697 281.6355 36.90062 282.1176 37.20285 282.5998 37.49917 283.0819 37.47020 283.5640 37.04700 284.0461 36.53510 284.5282 35.89126 285.0103 35.19817 285.4925 34.61360 285.9746 34.20757 286.4567 33.89022 286.9388 33.45972 287.4209 32.82230 287.9030 32.34493 288.3852 32.40686 288.8673 32.53233 289.3494 32.10176 289.8315 30.96490 290.3136 29.48250 290.7957 27.97118 291.2779 26.39428 291.7600 25.17533 292.2421 24.58978 292.7242 24.24977 293.2063 23.75777 293.6884 23.06309 294.1706 22.42418 294.6527 22.15905 295.1348 22.26159 295.6169 22.01112 296.0990 21.11981 296.5811 20.05737 297.0633 19.10519 297.5454 18.29536 298.0275 17.68529 298.5096 17.36706 298.9917 17.30462 299.4738 17.17235 299.9560 16.87498 300.4381 16.59703 300.9202 16.41777 301.4023 16.34100 301.8844 16.38385 302.3665 16.58514 302.8487 16.89484 303.3308 17.15966 303.8129 17.39296 304.2950 17.57015 304.7771 17.61217 305.2592 17.58470 305.7414 17.67311 306.2235 17.97102 306.7056 18.37281 307.1877 18.64298 307.6698 18.71455 308.1519 18.92318 308.6341 19.45798 309.1162 20.18307 309.5983 20.86742 310.0804 21.44936 310.5625 21.98637 311.0446 22.54822 311.5268 23.13816 312.0089 23.70738 312.4910 24.22993 312.9731 24.73363 313.4552 25.34296 313.9373 26.08654 314.4195 26.62552 314.9016 26.55703 315.3837 25.91312 315.8658 25.37451 316.3479 25.13898 316.8300 24.92595 317.3121 24.55022 317.7943 23.99625 318.2764 23.22964 318.7585 22.15819 319.2406 20.85143 319.7227 19.66720 320.2048 18.61915 320.6870 17.66830 321.1691 16.84159 321.6512 16.10849 322.1333 15.32695 322.6154 14.40317 323.0975 13.43341 323.5797 12.70560 324.0618 12.34475 324.5439 11.90643 325.0260 11.06308 325.5081 10.05769 325.9902 9.392754 326.4724 9.271645 326.9545 9.359791 327.4366 9.099419 327.9187 8.416519 328.4008 7.885216 328.8829 7.663067 329.3651 7.624767 329.8472 7.649200 330.3293 7.720863 330.8114 7.826054 331.2935 7.921276 331.7756 7.996414 332.2578 8.218395 332.7399 8.681297 333.2220 9.247005 333.7041 9.790783 334.1862 10.29613 334.6683 10.86311 335.1505 11.61073 335.6326 12.51312 336.1147 13.25132 336.5968 13.55026 337.0789 13.97193 337.5610 14.80052 338.0432 15.93250 338.5253 17.13118 339.0074 18.30409 339.4895 19.48581 339.9716 20.72327 340.4537 21.97567 340.9359 23.32531 341.4180 24.75131 341.9001 26.28458 342.3822 28.01298 342.8643 29.94578 343.3464 31.90124 343.8286 33.64787 344.3107 35.09299 344.7928 36.63228 345.2749 38.35554 345.7570 40.07145 346.2391 41.63605 346.7213 43.03862 347.2034 44.38298 347.6855 45.75090 348.1676 47.14735 348.6497 48.36545 349.1318 49.52436 349.6140 50.43114 350.0961 50.89610 350.5782 51.04196 351.0603 51.16760 351.5424 51.46132 352.0245 51.80445 352.5067 51.70246 352.9888 50.86174 353.4709 49.95304 353.9530 49.16198 354.4351 48.31057 354.9172 47.10977 355.3994 45.46567 355.8815 43.64256 356.3636 42.09542 356.8457 41.09491 357.3278 39.81243 357.8099 38.11053 358.2920 36.27050 358.7741 34.39625 359.2563 32.53474 359.7384 30.80034 360.2205 29.31441 360.7026 28.12079 361.1847 26.87823 361.6668 25.46945 362.1490 24.10369 362.6311 22.90751 363.1132 21.80737 363.5953 20.65897 364.0774 19.35626 364.5595 17.94932 365.0417 16.64548 365.5238 15.47016 366.0059 14.38384 366.4880 13.41497 366.9701 12.52262 367.4522 11.64214 367.9344 10.76603 368.4165 9.965931 368.8986 9.382610 369.3807 9.177799 369.8628 8.782871 370.3449 7.938560 370.8271 7.121914 371.3092 6.611336 371.7913 6.381184 372.2734 6.195831 372.7555 5.852741 373.2376 5.358120 373.7198 4.872414 374.2019 4.305111 374.6840 3.871155 375.1661 3.778351 375.6482 3.825291 376.1303 3.678867 376.6125 3.135906 377.0946 2.407253 377.5767 1.973873 378.0588 1.938705 378.5409 1.912773 379.0230 1.848961 379.5052 1.714375 379.9873 1.424294 380.4694 0.9660950 380.9515 0.5423090 381.4336 0.4137460 381.9157 0.5713960 382.3979 0.6111640 382.8800 0.3879740 383.3621 0.1482660 383.8442 7.3833004E-02 384.3263 0.1307300 384.8084 0.1774100 385.2906 0.1269570 385.7727 1.7712001E-02 386.2548 5.9344999E-02 386.7369 8.3751999E-02 387.2190 0.1481930 387.7011 0.3699340 388.1833 0.6477470 388.6654 0.8293230 389.1475 0.8440820 389.6296 0.8323480 390.1117 0.9680230 390.5938 1.218994 391.0760 1.313517 391.5581 1.083643 392.0402 0.7551710 392.5223 0.6644210 393.0044 0.8272400 393.4865 0.9565720 393.9687 0.9249460 394.4508 0.7943710 394.9329 0.6268710 395.4150 0.4202330 395.8971 0.2953990 396.3792 0.3954660 396.8614 0.7009070 397.3435 0.9344120 397.8256 1.101377 398.3077 1.181858 398.7898 1.167797 399.2719 1.058189 399.7540 0.8133160 400.2361 0.3675290 400.7183 0.1545010 401.2004 0.3598840 401.6825 5.9237000E-02 402.1646 0.1708930 402.6467 0.1812800 403.1288 9.2430003E-02 403.6110 4.1746002E-02 404.0931 6.0054999E-02 404.5752 8.8636003E-02 405.0573 5.3927999E-02 405.5394 6.5733001E-02 406.0215 0.1415480 406.5037 0.1779120 406.9858 0.1734070 407.4679 7.3417999E-02 407.9500 7.0556998E-02 408.4321 0.1405030 408.9142 6.0917001E-02 409.3964 0.1435150 409.8785 0.3620130 410.3606 0.7311900 410.8427 0.9250350 411.3248 0.7840190 411.8069 0.5321270 412.2891 0.3722930 412.7712 0.3603020 413.2533 0.4317000 413.7354 0.5226500 414.2175 0.6633450 414.6996 0.7005770 415.1818 0.4513110 415.6639 0.2681120 416.1460 0.3849330 416.6281 0.6841510 417.1102 0.8509650 417.5923 0.6241320 418.0745 0.1743220 418.5566 0.1441500 419.0387 0.8071370 419.5208 1.280581 420.0029 1.079992 420.4850 0.6928830 420.9672 0.5884170 421.4493 0.8840010 421.9314 1.277206 422.4135 1.500937 422.8956 1.556419 423.3777 1.465200 423.8599 1.153477 424.3420 0.7974590 424.8241 0.4342080 425.3062 0.1146870 425.7883 3.6412999E-02 426.2704 0.5073030 426.7526 1.165546 427.2347 1.437532 427.7168 1.302082 428.1989 1.128721 428.6810 1.094940 429.1631 1.158316 429.6453 1.209490 430.1274 1.241507 430.6095 1.276302 431.0916 1.332434 431.5737 1.397484 432.0558 1.428202 432.5380 1.404198 433.0201 1.418116 433.5022 1.622375 433.9843 2.060276 434.4664 2.283110 434.9485 2.098095 435.4307 1.844763 435.9128 1.732801 436.3949 1.748610 436.8770 1.800900 437.3591 1.842373 437.8412 1.869204 438.3234 1.866215 438.8055 1.744205 439.2876 1.708080 439.7697 1.903297 440.2518 2.117033 440.7339 2.081993 441.2160 1.777409 441.6982 1.479795 442.1803 1.540026 442.6624 2.042234 443.1445 2.286652 443.6266 1.961571 444.1087 1.697794 444.5909 1.764156 445.0730 2.008051 445.5551 2.140099 446.0372 1.995951 446.5193 1.723423 447.0014 1.682018 447.4836 1.983013 447.9657 2.180351 448.4478 2.177113 448.9299 2.052145 449.4120 1.784904 449.8941 1.417341 450.3763 1.140104 450.8584 1.177092 451.3405 1.437300 451.8226 1.507067 452.3047 1.301794 452.7868 1.122377 453.2690 1.203871 453.7511 1.405994 454.2332 1.524662 454.7153 1.483431 455.1974 1.387125 455.6795 1.305359 456.1617 1.258957 456.6438 1.271307 457.1259 1.352551 457.6080 1.440386 458.0901 1.425146 458.5722 1.311365 459.0544 1.244545 459.5365 1.290344 460.0186 1.345221 460.5007 1.303556 460.9828 1.194468 461.4649 1.184254 461.9471 1.406590 462.4292 1.767288 462.9113 1.879587 463.3934 1.488436 463.8755 1.209723 464.3576 1.155231 464.8398 1.215366 465.3219 1.312431 465.8040 1.410654 466.2861 1.457827 466.7682 1.390934 467.2503 1.199022 467.7325 1.067890 468.2146 0.9752920 468.6967 0.9611910 469.1788 1.081398 469.6609 1.270590 470.1430 1.458214 470.6252 1.621784 471.1073 1.729023 471.5894 1.697264 472.0715 1.490965 472.5536 1.304384 473.0357 1.146275 473.5179 1.019350 474.0000 0.9517350 474.4821 0.9390770 474.9642 0.9377310 475.4463 0.8934970 475.9284 0.8319380 476.4106 0.8856030 476.8927 1.108774 477.3748 1.275351 477.8569 1.204401 478.3390 1.046125 478.8211 1.094936 479.3033 1.469954 479.7854 1.705988 480.2675 1.413157 480.7496 0.8573280 481.2317 0.5348090 481.7138 0.5347900 482.1959 0.6340900 482.6780 0.6447260 483.1602 0.5635620 483.6423 0.4977260 484.1244 0.4349140 484.6065 0.4518740 485.0886 0.6549930 485.5707 0.9229850 486.0529 1.046803 486.5350 0.9520400 487.0171 0.7294240 487.4992 0.5098020 487.9813 0.2338490 488.4634 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