#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:36:57 +0300 (Thu, 26 Apr 2018) $ #$Revision: 507 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000060.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_1000060 loop_ _publ_author_name 'Menchetti, S.' 'Sabelli, C.' _publ_section_title ; Peretaite, CaSb4O4(OH)2(SO4)2*2H2O: Its atomic arrangement and twinning ; _journal_name_full 'American Mineralogist' _journal_page_first 940 _journal_page_last 946 _journal_volume 65 _journal_year 1980 _chemical_compound_source R060459 _chemical_formula_sum 'Ca H6 O16 S2 Sb4' _chemical_name_mineral Peretaite _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 95.98 _cell_angle_gamma 90 _cell_length_a 24.665 _cell_length_b 5.6006 _cell_length_c 10.185 _cell_volume 1399.288 _exptl_crystal_density_diffrn 4.050 _cod_original_formula_sum 'Sb4 Ca S2 O16 H6' _cod_database_code 9000782 _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 R060459.rod _rod_data_source.block 3500000 _rod_database.code 1000060 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 9000782 COD http://www.crystallography.net/cod/9000782.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 162.9229 0.0000000E+00 163.4050 1.390991 163.8871 2.873474 164.3693 3.715454 164.8514 5.936218 165.3335 5.393982 165.8156 2.748535 166.2977 0.5385740 166.7798 0.5090330 167.2620 0.7470700 167.7441 0.7094120 168.2262 0.6462400 168.7083 0.4204710 169.1904 0.3465580 169.6725 1.510925 170.1547 3.250793 170.6368 6.102661 171.1189 9.701416 171.6010 12.73077 172.0831 14.31012 172.5652 15.15601 173.0474 16.80737 173.5295 19.37610 174.0116 22.50067 174.4937 26.05927 174.9758 30.05640 175.4579 34.06647 175.9401 38.43555 176.4222 42.41608 176.9043 44.97375 177.3864 45.58191 177.8685 45.56940 178.3506 46.78455 178.8328 49.67578 179.3149 52.18225 179.7970 52.74530 180.2791 53.00867 180.7612 54.45197 181.2433 57.68646 181.7255 62.08130 182.2076 66.37219 182.6897 70.64594 183.1718 74.60284 183.6539 77.43634 184.1360 80.26251 184.6181 84.29547 185.1003 90.16028 185.5824 97.39862 186.0645 104.2718 186.5466 109.2588 187.0287 115.9019 187.5108 125.4260 187.9930 136.5667 188.4751 147.7278 188.9572 157.9495 189.4393 167.5059 189.9214 177.8453 190.4035 190.3576 190.8857 202.0868 191.3678 212.3745 191.8499 221.4677 192.3320 230.0068 192.8141 238.4656 193.2962 246.6219 193.7784 252.6128 194.2605 257.7148 194.7426 260.0176 195.2247 258.0505 195.7068 252.6053 196.1889 245.8061 196.6711 238.7571 197.1532 231.3961 197.6353 223.5813 198.1174 214.6107 198.5995 205.8188 199.0816 197.3458 199.5638 189.3554 200.0459 183.0677 200.5280 179.4114 201.0101 178.1055 201.4922 177.5349 201.9743 177.0237 202.4565 177.8615 202.9386 181.1320 203.4207 186.8467 203.9028 194.3714 204.3849 203.7160 204.8670 214.7021 205.3492 227.0590 205.8313 240.8834 206.3134 255.8966 206.7955 271.8889 207.2776 289.0350 207.7597 306.3533 208.2419 324.2404 208.7240 341.7901 209.2061 357.7868 209.6882 371.6135 210.1703 384.2175 210.6524 397.4704 211.1346 412.0656 211.6167 425.2209 212.0988 435.3668 212.5809 444.0675 213.0630 452.8568 213.5451 462.3292 214.0273 472.0250 214.5094 480.7380 214.9915 487.5925 215.4736 495.0691 215.9557 504.1398 216.4378 513.7609 216.9200 522.8278 217.4021 530.7601 217.8842 538.2242 218.3663 546.9220 218.8484 557.1303 219.3305 568.3613 219.8127 580.0667 220.2948 592.8420 220.7769 607.3708 221.2590 624.1354 221.7411 642.4377 222.2232 660.4559 222.7054 677.3265 223.1875 695.2550 223.6696 715.0165 224.1517 735.3378 224.6338 755.3594 225.1159 774.7878 225.5980 792.9674 226.0802 807.9277 226.5623 822.5394 227.0444 830.2639 227.5265 830.7023 228.0086 823.7402 228.4907 808.8934 228.9729 785.9423 229.4550 755.8378 229.9371 720.7313 230.4192 678.7448 230.9013 635.4590 231.3834 589.8060 231.8656 543.7395 232.3477 499.9482 232.8298 459.3350 233.3119 421.7789 233.7940 387.3632 234.2761 356.0528 234.7583 327.8972 235.2404 303.1662 235.7225 281.2805 236.2046 261.3138 236.6867 242.9454 237.1688 226.3098 237.6510 211.7726 238.1331 199.5099 238.6152 187.7471 239.0973 175.5886 239.5794 163.5221 240.0615 152.5739 240.5437 142.8247 241.0258 134.5802 241.5079 128.6685 241.9900 125.0427 242.4721 121.3752 242.9542 116.4995 243.4364 110.7403 243.9185 105.0330 244.4006 99.47946 244.8827 94.33679 245.3648 89.88907 245.8469 86.07150 246.3290 82.60345 246.8112 79.48566 247.2933 76.63986 247.7754 73.72562 248.2575 70.62952 248.7396 67.60486 249.2217 64.80792 249.7039 62.22028 250.1860 59.83246 250.6681 57.84961 251.1502 56.10449 251.6323 53.86432 252.1144 50.78705 252.5966 47.73962 253.0787 45.35812 253.5608 43.39993 254.0429 41.24774 254.5250 38.06204 255.0071 34.39752 255.4893 32.57187 255.9714 33.70984 256.4535 34.97455 256.9356 35.36890 257.4177 34.98624 257.8998 33.88348 258.3820 31.82660 258.8641 29.19653 259.3462 27.39197 259.8283 26.90234 260.3104 26.47858 260.7925 25.50400 261.2747 24.37665 261.7568 23.73352 262.2389 24.02042 262.7210 24.73480 263.2031 24.30408 263.6852 21.84723 264.1674 19.71835 264.6495 18.56085 265.1316 17.92743 265.6137 17.38300 266.0958 16.74585 266.5779 16.06650 267.0601 15.42899 267.5422 14.65240 268.0243 14.29938 268.5064 15.30212 268.9885 16.25739 269.4706 15.55951 269.9528 12.70337 270.4349 9.052155 270.9170 7.367767 271.3991 9.206207 271.8812 9.988495 272.3633 8.693085 272.8455 6.855499 273.3276 5.639679 273.8097 5.322449 274.2918 5.410950 274.7739 5.120422 275.2560 4.050476 275.7382 3.471375 276.2202 3.955933 276.7024 4.398041 277.1845 3.905640 277.6666 2.469727 278.1487 0.9030150 278.6308 0.2575070 279.1129 0.9717710 279.5951 1.079956 280.0772 1.115326 280.5593 2.392609 281.0414 0.1565550 281.5235 4.994720 282.0056 10.20145 282.4878 12.80396 282.9699 12.65027 283.4520 10.80927 283.9341 5.100250 284.4162 5.1146999E-02 284.8983 2.362061 285.3805 2.513977 285.8626 1.714050 286.3447 0.8281860 286.8268 0.1277470 287.3089 9.0942003E-02 287.7910 2.100494 288.2732 3.951782 288.7553 4.781281 289.2374 4.742920 289.7195 3.948730 290.2016 2.320953 290.6837 0.2965700 291.1659 0.4061580 291.6480 5.726501 292.1301 9.577362 292.6122 10.23492 293.0943 8.934387 293.5764 7.270233 294.0586 5.943420 294.5407 4.962097 295.0228 4.346985 295.5049 4.360626 295.9870 4.443787 296.4691 4.663055 296.9513 4.904236 297.4334 5.048004 297.9155 5.054199 298.3976 4.974213 298.8797 4.936890 299.3618 5.431122 299.8440 4.901459 300.3261 2.388245 300.8082 0.5205990 301.2903 2.341492 301.7724 2.882935 302.2545 3.308197 302.7367 5.018250 303.2188 8.404663 303.7009 11.70129 304.1830 15.49667 304.6651 18.75925 305.1472 20.25305 305.6294 20.31882 306.1115 20.77869 306.5936 23.26767 307.0757 27.93509 307.5578 32.17145 308.0399 35.73868 308.5221 39.20160 309.0042 42.89325 309.4863 46.69458 309.9684 50.02832 310.4505 52.33945 310.9326 54.00140 311.4148 57.64651 311.8969 64.74670 312.3790 71.81250 312.8611 77.48816 313.3432 82.67844 313.8253 88.94043 314.3075 96.97253 314.7896 106.3537 315.2717 116.1193 315.7538 126.5800 316.2359 137.0321 316.7180 147.2495 317.2001 157.5127 317.6823 168.0970 318.1644 179.1306 318.6465 190.5089 319.1286 202.1489 319.6107 214.1178 320.0928 226.0504 320.5750 238.1400 321.0571 250.1021 321.5392 261.6377 322.0213 272.7236 322.5034 283.8267 322.9855 295.3467 323.4677 307.4826 323.9498 319.1288 324.4319 329.1874 324.9140 339.8547 325.3961 352.7484 325.8782 367.3110 326.3604 381.7695 326.8425 394.7821 327.3246 406.5636 327.8067 419.8797 328.2888 435.9530 328.7709 451.9584 329.2531 467.1511 329.7352 481.7848 330.2173 496.3032 330.6994 510.9069 331.1815 525.5387 331.6636 540.1653 332.1458 555.7728 332.6279 570.0885 333.1100 583.2658 333.5921 594.9261 334.0742 605.4630 334.5563 614.6892 335.0385 620.9732 335.5206 621.9371 336.0027 616.9503 336.4848 606.9714 336.9669 591.1696 337.4490 571.6716 337.9312 548.7917 338.4133 523.1174 338.8954 496.4431 339.3775 470.3513 339.8596 444.8213 340.3417 417.2316 340.8239 383.5627 341.3060 352.3046 341.7881 327.2105 342.2702 306.6019 342.7523 287.2792 343.2344 267.4941 343.7166 247.6056 344.1987 229.2766 344.6808 212.4057 345.1629 197.3773 345.6450 184.9532 346.1271 174.0567 346.6093 163.4735 347.0914 152.8700 347.5735 142.8423 348.0556 134.8457 348.5377 130.7125 349.0198 125.1912 349.5020 116.0659 349.9841 106.8973 350.4662 100.7980 350.9483 97.88235 351.4304 95.70535 351.9125 91.46881 352.3947 84.65204 352.8768 79.12454 353.3589 75.45923 353.8410 72.42084 354.3231 69.95667 354.8052 67.78156 355.2874 65.43512 355.7695 62.59521 356.2516 59.36725 356.7337 56.27856 357.2158 53.47400 357.6979 50.59375 358.1800 47.38300 358.6621 44.33783 359.1443 41.87915 359.6264 40.13873 360.1085 38.90015 360.5906 37.88037 361.0727 37.38806 361.5548 36.28174 362.0370 33.95935 362.5191 31.40826 363.0012 29.06989 363.4833 27.05280 363.9654 25.45544 364.4475 24.53510 364.9297 24.35205 365.4118 23.80145 365.8939 22.59021 366.3760 21.30188 366.8581 19.82727 367.3402 18.46637 367.8224 17.87689 368.3045 18.74188 368.7866 20.39838 369.2687 20.76483 369.7508 19.22723 370.2329 17.73645 370.7151 17.37579 371.1972 17.18896 371.6793 16.02496 372.1614 13.45624 372.6435 10.69287 373.1256 9.166443 373.6078 8.922180 374.0899 9.364075 374.5720 11.44049 375.0541 13.18964 375.5362 12.79352 376.0183 10.44189 376.5005 8.253967 376.9826 7.860352 377.4647 8.776733 377.9468 9.104370 378.4289 8.370056 378.9110 7.848083 379.3932 8.776978 379.8753 10.48840 380.3574 11.73883 380.8395 12.19470 381.3216 11.96887 381.8037 10.83844 382.2859 8.771545 382.7680 7.259949 383.2501 7.198486 383.7322 7.950378 384.2143 8.402466 384.6964 8.436584 385.1786 8.524231 385.6607 9.000000 386.1428 9.737000 386.6249 10.42035 387.1070 10.99719 387.5891 11.45300 388.0713 11.83282 388.5534 12.14062 389.0355 12.05304 389.5176 10.65234 389.9997 9.358032 390.4818 9.771057 390.9640 11.90546 391.4461 14.48242 391.9282 16.72607 392.4103 18.68591 392.8924 20.69427 393.3745 23.03046 393.8567 25.10675 394.3388 26.08044 394.8209 26.69226 395.3030 28.51831 395.7851 32.24402 396.2672 36.92175 396.7494 40.97668 397.2315 44.28668 397.7136 47.18030 398.1957 49.25403 398.6778 51.19366 399.1599 53.63440 399.6420 56.58759 400.1241 59.58923 400.6063 62.22095 401.0884 64.48883 401.5705 66.86786 402.0526 69.14844 402.5347 71.76044 403.0168 75.02777 403.4990 78.68585 403.9811 82.27405 404.4632 85.55804 404.9453 88.71875 405.4274 92.14758 405.9095 95.60968 406.3917 99.78668 406.8738 105.1959 407.3559 110.8688 407.8380 115.7169 408.3201 119.8813 408.8022 124.8019 409.2844 132.2538 409.7665 142.4186 410.2486 151.6956 410.7307 158.9058 411.2128 166.4529 411.6949 174.9301 412.1771 184.2188 412.6592 194.3071 413.1413 205.3748 413.6234 216.5984 414.1055 226.3322 414.5876 234.6816 415.0698 241.3058 415.5519 246.4479 416.0340 249.5597 416.5161 249.3282 416.9982 245.8430 417.4803 241.9167 417.9625 239.6363 418.4446 238.9105 418.9267 239.1705 419.4088 240.8142 419.8909 242.6786 420.3730 243.7940 420.8552 244.5752 421.3373 245.8453 421.8194 247.6646 422.3015 250.3021 422.7836 254.4488 423.2657 260.0766 423.7479 265.4765 424.2300 269.6333 424.7121 273.5156 425.1942 278.7651 425.6763 285.6375 426.1584 292.4382 426.6406 298.3567 427.1227 303.7719 427.6048 309.3760 428.0869 315.3558 428.5690 321.1104 429.0511 326.2022 429.5333 330.5421 430.0154 333.9165 430.4975 336.6874 430.9796 338.1518 431.4617 337.8408 431.9438 335.9007 432.4260 332.6445 432.9081 328.1974 433.3902 322.6870 433.8723 316.4543 434.3544 310.4693 434.8365 301.9621 435.3187 289.7974 435.8008 275.7554 436.2829 261.0641 436.7650 246.0303 437.2471 230.5951 437.7292 214.5630 438.2114 197.8188 438.6935 182.6627 439.1756 170.4404 439.6577 158.3031 440.1398 145.4191 440.6219 132.3466 441.1040 119.8570 441.5862 108.3743 442.0683 97.98331 442.5504 89.09235 443.0325 82.28351 443.5146 74.57336 443.9967 63.85831 444.4789 53.90762 444.9610 47.02036 445.4431 42.86661 445.9252 39.49551 446.4073 35.74118 446.8894 31.68738 447.3716 27.65494 447.8537 23.57678 448.3358 19.74014 448.8179 16.17322 449.3000 12.92639 449.7821 10.03476 450.2643 7.460693 450.7464 5.303467 451.2285 3.777496 451.7106 2.883301 452.1927 2.369659 452.6748 2.254395 453.1570 2.001984 453.6391 0.9571530 454.1212 0.6677250 454.6033 2.077179 455.0854 3.195679 455.5675 3.889343 456.0497 4.002808 456.5318 3.633759 457.0139 3.009705 457.4960 2.070587 457.9781 0.9462590 458.4602 0.1585390 458.9424 7.5317003E-02 459.4245 0.4061280 459.9066 0.7719730 460.3887 1.069916 460.8708 1.364380 461.3529 1.807861 461.8351 2.500061 462.3172 3.443359 462.7993 4.556244 463.2814 5.561279 463.7635 6.165710 464.2456 7.150085 464.7278 9.132965 465.2099 11.50327 465.6920 13.33722 466.1741 14.27335 466.6562 14.75861 467.1383 15.57547 467.6205 16.89508 468.1026 18.05032 468.5847 18.40002 469.0668 19.15210 469.5489 21.30377 470.0310 24.35895 470.5132 26.91931 470.9953 27.99066 471.4774 28.11850 471.9595 28.72568 472.4416 29.97638 472.9237 31.11850 473.4059 31.56900 473.8880 31.99326 474.3701 33.20779 474.8522 35.33771 475.3343 37.12448 475.8164 37.16788 476.2986 36.31265 476.7807 36.91635 477.2628 39.50693 477.7449 42.11597 478.2270 43.42584 478.7091 43.48761 479.1913 42.81213 479.6734 41.07324 480.1555 38.99124 480.6376 36.49942 481.1197 33.97708 481.6018 32.43387 482.0839 32.25940 482.5660 32.40332 483.0482 31.41141 483.5303 29.01562 484.0124 26.26331 484.4945 22.40240 484.9766 18.91736 485.4587 16.99551 485.9409 16.08542 486.4230 14.56668 486.9051 11.42548 487.3872 7.659271 487.8693 6.401428 488.3514 9.925568 488.8336 11.65005 489.3157 9.580902 489.7978 7.049255 490.2799 6.759888 490.7620 8.409607 491.2441 9.395233 491.7263 7.050598 492.2084 2.351349 492.6905 0.2722780 493.1726 1.915070 493.6547 3.544647 494.1368 3.430847 494.6190 2.628448 495.1011 2.196960 495.5832 2.368805 496.0653 2.525391 496.5474 2.102264 497.0295 1.291962 497.5117 0.7489930 497.9938 0.6468200 498.4759 0.4438780 498.9580 0.6495060 499.4401 2.313019 499.9222 2.876343 500.4044 1.390808 500.8865 0.3335880 501.3686 1.463104 501.8507 2.146057 502.3328 2.781616 502.8149 3.515564 503.2971 3.983063 503.7792 3.614319 504.2613 2.083984 504.7434 0.8337400 505.2255 3.2318000E-02 505.7076 0.7514340 506.1898 1.466644 506.6719 2.119507 507.1540 2.498993 507.6361 2.477570 508.1182 2.310608 508.6003 2.728485 509.0825 4.296906 509.5646 4.930176 510.0467 3.529999 510.5288 1.913391 511.0109 0.9375920 511.4930 0.6161800 511.9752 0.6703190 512.4573 1.114899 512.9394 1.720856 513.4215 1.758575 513.9036 1.034882 514.3857 0.9140930 514.8679 2.299469 515.3500 4.291382 515.8321 5.995148 516.3142 7.500824 516.7963 7.817383 517.2784 5.292084 517.7606 1.895386 518.2427 0.7387390 518.7248 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