#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:36:18 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1184 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000600.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_1000600 loop_ _publ_author_name 'Prewitt, C. T.' 'Buerger, M. J.' _publ_section_title ; The crystal structure of cahnite, Ca2BAsO4(OH)4 ; _journal_name_full 'American Mineralogist' _journal_page_first 1077 _journal_page_last 1085 _journal_volume 46 _journal_year 1961 _chemical_compound_source R110095 _chemical_formula_sum 'As B Ca2 O8' _chemical_name_mineral Cahnite _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.11 _cell_length_b 7.11 _cell_length_c 6.20 _cell_volume 313.423 _exptl_crystal_density_diffrn 3.114 _cod_database_code 9000094 _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 R110095.rod _rod_data_source.block 3500000 _rod_database.code 1000600 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 9000094 COD http://www.crystallography.net/cod/9000094.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 101.2458 0.0000000E+00 101.7280 3.0060001E-03 102.2101 0.1115800 102.6922 0.4734270 103.1743 0.6515660 103.6564 0.6288680 104.1385 0.6681670 104.6207 0.7990150 105.1028 0.9974900 105.5849 1.230648 106.0670 1.578571 106.5491 2.022829 107.0313 2.303549 107.5134 2.345638 107.9955 2.255159 108.4776 1.976833 108.9597 1.440304 109.4418 0.9377420 109.9240 0.5976730 110.4061 0.3690070 110.8882 0.1866700 111.3703 2.8549001E-02 111.8524 8.8492997E-02 112.3345 8.5975997E-02 112.8167 0.2052210 113.2988 0.4608960 113.7809 0.6088910 114.2630 0.6576600 114.7451 0.6402990 115.2272 0.5798760 115.7094 0.4825400 116.1915 0.5008070 116.6736 0.8298300 117.1557 1.049736 117.6378 0.9947110 118.1199 0.7687400 118.6021 0.5132430 119.0842 0.3553370 119.5663 0.3540860 120.0484 0.3683340 120.5305 0.3886910 121.0126 0.4453720 121.4948 0.5810260 121.9769 0.8068310 122.4590 1.025755 122.9411 1.197506 123.4232 1.321682 123.9053 1.321180 124.3875 1.069851 124.8696 0.6678030 125.3517 0.3969610 125.8338 0.3198050 126.3159 0.3480910 126.7980 0.4397280 127.2802 0.5784020 127.7623 0.6907690 128.2444 0.7072390 128.7265 0.6182940 129.2086 0.5358720 129.6907 0.4855270 130.1729 0.4311750 130.6550 0.3424420 131.1371 0.2222250 131.6192 0.1094020 132.1013 6.9094002E-02 132.5834 0.1775130 133.0656 0.2032360 133.5477 8.4905997E-02 134.0298 6.7886002E-02 134.5119 0.1795390 134.9940 0.2228980 135.4761 0.2123550 135.9583 0.1775840 136.4404 9.2724003E-02 136.9225 1.3470000E-02 137.4046 2.5043000E-02 137.8867 6.2801003E-02 138.3688 0.1752700 138.8510 0.4133970 139.3331 0.7141880 139.8152 0.8708320 140.2973 0.8623960 140.7794 0.7846430 141.2615 0.6101910 141.7437 0.3737980 142.2258 0.2323170 142.7079 0.3044850 143.1900 0.5138320 143.6721 0.6793590 144.1542 0.7843070 144.6364 0.8666460 145.1185 0.9536500 145.6006 1.019335 146.0827 1.110577 146.5648 1.309525 147.0469 1.545938 147.5291 1.754833 148.0112 1.930702 148.4933 2.100487 148.9754 2.326660 149.4575 2.597330 149.9396 2.843616 150.4218 3.057690 150.9039 3.255171 151.3860 3.449598 151.8681 3.629843 152.3502 3.821592 152.8323 4.214661 153.3145 5.117283 153.7966 5.937710 154.2787 6.513683 154.7608 6.917709 155.2429 7.331734 155.7250 7.922066 156.2072 8.718529 156.6893 9.196636 157.1714 9.056395 157.6535 8.941032 158.1356 9.176414 158.6177 9.721306 159.0999 10.31551 159.5820 10.65018 160.0641 10.67406 160.5462 10.82542 161.0283 11.21178 161.5104 11.64401 161.9926 12.02356 162.4747 12.33366 162.9568 12.50998 163.4389 12.40180 163.9210 12.02742 164.4031 11.77160 164.8853 11.78550 165.3674 11.93146 165.8495 11.98435 166.3316 11.86895 166.8137 11.78494 167.2958 11.93260 167.7780 12.26867 168.2601 12.66999 168.7422 12.92085 169.2243 13.14918 169.7064 13.89043 170.1885 15.41843 170.6707 17.26893 171.1528 19.23620 171.6349 21.25657 172.1170 23.12559 172.5991 24.80980 173.0812 26.33065 173.5634 27.19810 174.0455 27.12455 174.5276 26.52110 175.0097 25.39938 175.4918 23.83300 175.9739 22.01429 176.4561 20.11525 176.9382 18.05208 177.4203 16.15606 177.9024 14.42338 178.3845 12.83938 178.8666 11.44519 179.3488 10.23094 179.8309 9.110407 180.3130 7.977022 180.7951 6.754492 181.2772 5.741955 181.7593 4.927731 182.2415 4.294840 182.7236 3.901371 183.2057 3.732533 183.6878 3.619287 184.1699 3.305532 184.6520 2.631447 185.1342 2.109329 185.6163 1.872147 186.0984 1.749479 186.5805 1.551884 187.0626 1.218185 187.5447 0.8259300 188.0269 0.4927040 188.5090 0.1972560 188.9911 8.0099999E-04 189.4732 2.0931000E-02 189.9553 5.1823001E-02 190.4374 8.7915003E-02 190.9196 3.6865000E-02 191.4017 4.3113999E-02 191.8838 7.5920001E-02 192.3659 6.7309998E-02 192.8480 2.4507999E-02 193.3301 8.6712003E-02 193.8123 0.2415940 194.2944 0.3495430 194.7765 0.3885900 195.2586 0.3565100 195.7407 0.2339530 196.2228 1.9590000E-02 196.7050 0.1444000 197.1871 0.1279130 197.6692 5.9992000E-02 198.1513 0.2234150 198.6334 0.2719360 199.1155 0.3318290 199.5977 0.5288410 200.0798 0.8591380 200.5619 1.158974 201.0440 1.256945 201.5261 1.126196 202.0082 0.9698100 202.4904 0.7012020 202.9725 0.4932820 203.4546 0.4536290 203.9367 0.5870690 204.4188 0.8070660 204.9009 1.006239 205.3831 1.162611 205.8652 1.367754 206.3473 1.739044 206.8294 2.071619 207.3115 2.204397 207.7936 2.132608 208.2758 2.002144 208.7579 2.015238 209.2400 2.225363 209.7221 2.477314 210.2042 2.837990 210.6863 3.186203 211.1685 3.385077 211.6506 3.432642 212.1327 3.495251 212.6148 3.830601 213.0969 4.645424 213.5790 5.303253 214.0612 5.700228 214.5433 6.015827 215.0254 6.403849 215.5075 6.894836 215.9896 7.412754 216.4717 7.852161 216.9539 8.210043 217.4360 8.468998 217.9181 8.680267 218.4002 8.768002 218.8823 8.640598 219.3644 8.275116 219.8466 7.753262 220.3287 7.154745 220.8108 6.458138 221.2929 5.792702 221.7750 5.227720 222.2571 4.683031 222.7393 4.041300 223.2214 3.268419 223.7035 2.462353 224.1856 1.665007 224.6677 0.8706300 225.1498 0.3888020 225.6320 0.5413990 226.1141 0.9980070 226.5962 1.196978 227.0783 0.9976330 227.5604 0.6885740 228.0425 0.5558280 228.5247 0.5614010 229.0068 0.5654530 229.4889 0.4821780 229.9710 0.3632550 230.4531 0.3437040 230.9352 0.4880050 231.4174 0.6227110 231.8995 0.5857050 232.3816 0.4305080 232.8637 0.3001710 233.3458 0.2741200 233.8279 0.3270450 234.3101 0.3809950 234.7922 0.4430600 235.2743 0.4888440 235.7564 0.5179520 236.2385 0.5239980 236.7206 0.4931390 237.2028 0.4253040 237.6849 0.3149700 238.1670 0.1219840 238.6491 0.2421380 239.1312 0.5545080 239.6133 0.7671640 240.0955 0.8724730 240.5776 0.8490010 241.0597 0.6457900 241.5418 0.3127560 242.0239 9.6593998E-02 242.5060 4.5389000E-02 242.9882 5.8589999E-02 243.4703 0.1490900 243.9524 0.2687050 244.4345 0.3532140 244.9166 0.3672710 245.3987 0.3194480 245.8809 0.2495920 246.3630 0.1844600 246.8451 6.0593002E-02 247.3272 0.1999650 247.8093 0.5183850 248.2914 0.7766740 248.7736 0.9055670 249.2557 0.9379520 249.7378 1.018003 250.2199 1.143137 250.7020 1.339510 251.1841 1.738342 251.6663 2.166660 252.1484 2.382935 252.6305 2.267225 253.1126 1.951982 253.5947 1.857985 254.0768 2.275637 254.5590 2.565205 255.0411 2.623154 255.5232 2.585997 256.0053 2.568844 256.4874 2.621405 256.9695 2.747721 257.4517 2.958822 257.9338 3.397593 258.4159 3.751987 258.8980 3.965919 259.3801 4.116344 259.8622 4.235197 260.3444 4.338652 260.8265 4.527756 261.3086 5.006613 261.7907 6.132477 262.2728 6.994846 262.7549 7.241961 263.2371 7.389008 263.7192 7.992069 264.2013 9.192739 264.6834 10.65632 265.1655 11.89238 265.6476 12.76973 266.1298 13.71154 266.6119 14.85141 267.0940 15.99496 267.5761 16.94636 268.0582 17.67402 268.5403 18.30071 269.0225 19.03472 269.5046 19.98709 269.9867 20.33526 270.4688 19.71272 270.9509 18.69303 271.4330 17.69931 271.9152 16.79674 272.3973 15.93746 272.8794 15.08277 273.3615 14.23203 273.8436 13.41951 274.3257 12.44526 274.8079 11.64521 275.2900 11.35044 275.7721 11.55516 276.2542 11.94479 276.7363 12.32048 277.2184 12.68518 277.7006 13.07844 278.1827 13.39252 278.6648 13.81837 279.1469 14.54087 279.6290 15.52969 280.1111 16.54576 280.5933 17.42592 281.0754 18.23876 281.5575 19.21452 282.0396 20.39310 282.5217 21.68751 283.0038 23.12984 283.4860 24.67893 283.9681 26.14271 284.4502 27.49288 284.9323 28.63631 285.4144 29.48288 285.8965 30.09152 286.3787 30.30383 286.8608 29.90981 287.3429 29.01836 287.8250 28.02730 288.3071 27.09443 288.7892 26.04869 289.2714 24.61340 289.7535 22.75779 290.2356 20.90176 290.7177 19.10400 291.1998 17.45456 291.6819 16.22594 292.1641 15.60121 292.6462 15.12343 293.1283 14.22114 293.6104 12.97990 294.0925 11.91160 294.5746 11.23294 295.0568 10.86351 295.5389 10.67527 296.0210 10.68662 296.5031 10.75875 296.9852 10.73175 297.4673 10.67270 297.9495 10.80037 298.4316 11.25726 298.9137 11.93283 299.3958 12.65574 299.8779 13.40563 300.3600 14.22934 300.8422 15.11621 301.3243 16.10345 301.8064 17.28482 302.2885 18.80991 302.7706 20.43816 303.2527 21.89838 303.7349 23.18871 304.2170 24.44812 304.6991 25.79181 305.1812 27.11795 305.6633 28.26328 306.1454 29.15806 306.6276 29.98435 307.1097 30.79465 307.5918 31.60354 308.0739 32.73377 308.5560 34.41617 309.0381 36.36699 309.5203 38.18922 310.0024 39.85439 310.4845 41.67330 310.9666 43.77945 311.4487 46.19036 311.9308 48.97508 312.4130 52.09721 312.8951 55.69367 313.3772 59.74670 313.8593 64.25820 314.3414 69.25083 314.8235 74.68600 315.3057 80.61623 315.7878 87.30190 316.2699 94.83614 316.7520 102.9059 317.2341 111.5515 317.7162 120.5040 318.1984 129.2778 318.6805 138.6231 319.1626 147.2301 319.6447 153.2023 320.1268 156.5448 320.6089 157.2468 321.0911 154.8801 321.5732 149.8176 322.0553 142.1044 322.5374 131.0904 323.0195 118.4482 323.5016 105.4390 323.9838 91.97532 324.4659 79.29958 324.9480 67.78282 325.4301 57.53105 325.9122 48.64309 326.3943 41.10842 326.8765 34.61384 327.3586 29.01197 327.8407 24.25591 328.3228 20.26582 328.8049 17.19106 329.2870 14.69837 329.7692 12.42209 330.2513 10.36145 330.7334 8.562920 331.2155 7.077736 331.6976 5.875780 332.1797 4.913435 332.6619 4.222378 333.1440 3.671745 333.6261 3.208038 334.1082 2.805649 334.5903 2.406479 335.0724 1.942429 335.5546 1.501207 336.0367 1.228800 336.5188 1.142788 337.0009 1.053984 337.4830 0.8517170 337.9651 0.5741730 338.4473 0.2869420 338.9294 4.3816000E-02 339.4115 0.3185390 339.8936 0.4292640 340.3757 0.3951440 340.8578 0.3504830 341.3400 0.3257050 341.8221 0.3357750 342.3042 0.4059220 342.7863 0.5474760 343.2684 0.6832080 343.7505 0.7713410 344.2327 0.8261090 344.7148 0.8938310 345.1969 1.001516 345.6790 1.077488 346.1611 0.9917760 346.6432 0.7730200 347.1254 0.6096150 347.6075 0.5618000 348.0896 0.5898990 348.5717 0.7110480 349.0538 0.9353900 349.5359 1.020792 350.0181 0.6884960 350.5002 5.2094001E-02 350.9823 0.3488120 351.4644 0.2449170 351.9465 0.1019820 352.4286 0.2614860 352.9108 0.6688920 353.3929 1.060913 353.8750 1.296785 354.3571 1.451694 354.8392 1.714487 355.3214 2.108526 355.8035 2.534361 356.2856 3.001118 356.7677 3.466663 357.2498 3.827103 357.7319 4.036959 358.2141 4.228048 358.6962 4.611696 359.1783 5.231012 359.6604 5.765667 360.1425 6.005009 360.6246 6.254793 361.1068 6.853811 361.5889 7.817482 362.0710 8.832760 362.5531 9.647102 363.0352 10.26014 363.5173 10.86855 363.9995 11.48178 364.4816 12.08491 364.9637 12.59527 365.4458 13.08314 365.9279 13.75079 366.4100 14.72683 366.8922 15.89600 367.3743 16.86399 367.8564 17.40910 368.3385 18.08185 368.8206 19.04989 369.3027 20.14074 369.7849 21.13752 370.2670 21.97966 370.7491 22.79628 371.2312 23.79220 371.7133 25.12084 372.1954 26.10866 372.6776 26.65036 373.1597 26.96892 373.6418 27.11345 374.1239 27.14386 374.6060 27.19532 375.0881 27.38699 375.5703 27.71135 376.0524 27.92296 376.5345 28.12732 377.0166 28.10703 377.4987 27.67581 377.9808 27.02255 378.4630 26.41157 378.9451 25.96469 379.4272 25.61736 379.9093 25.20490 380.3914 24.56419 380.8735 24.14244 381.3557 24.09405 381.8378 24.14629 382.3199 24.04081 382.8020 23.77514 383.2841 23.59522 383.7662 23.80445 384.2484 24.46874 384.7305 25.06536 385.2126 25.48655 385.6947 25.94485 386.1768 26.40450 386.6589 26.96042 387.1411 27.79422 387.6232 29.04711 388.1053 30.61462 388.5874 32.11957 389.0695 33.54786 389.5516 34.93130 390.0338 36.22462 390.5159 37.51964 390.9980 38.99802 391.4801 40.70493 391.9622 42.26107 392.4443 43.21510 392.9265 43.54022 393.4086 43.52753 393.8907 43.24459 394.3728 42.54737 394.8549 41.26092 395.3370 39.47609 395.8192 37.53391 396.3013 35.65551 396.7834 33.77631 397.2655 31.65750 397.7476 29.18390 398.2297 26.81777 398.7119 24.74092 399.1940 22.92540 399.6761 21.38991 400.1582 20.15862 400.6403 19.14893 401.1224 18.31865 401.6046 17.65896 402.0867 17.09224 402.5688 16.61664 403.0509 16.20153 403.5330 15.77881 404.0151 15.35209 404.4973 15.06372 404.9794 14.98737 405.4615 15.07332 405.9436 15.18068 406.4257 15.25618 406.9078 15.60225 407.3900 16.59570 407.8721 18.14839 408.3542 19.63308 408.8363 21.53251 409.3184 22.82106 409.8005 22.40766 410.2827 20.72565 410.7648 19.24459 411.2469 18.58760 411.7290 18.54130 412.2111 18.71206 412.6932 19.21678 413.1754 19.61148 413.6575 19.83949 414.1396 19.91095 414.6217 19.81222 415.1038 19.54925 415.5859 19.18892 416.0681 18.79867 416.5502 18.38327 417.0323 17.85892 417.5144 17.10578 417.9965 16.38707 418.4786 15.81321 418.9608 15.35262 419.4429 14.93402 419.9250 14.52388 420.4071 14.11665 420.8892 13.70756 421.3713 13.32532 421.8535 12.91036 422.3356 12.45844 422.8177 11.97428 423.2998 11.42454 423.7819 10.81907 424.2640 10.25191 424.7462 9.849392 425.2283 9.637478 425.7104 9.345085 426.1925 8.778341 426.6746 8.324158 427.1567 8.148409 427.6389 8.173002 428.1210 8.259811 428.6031 8.321337 429.0852 8.348495 429.5673 8.408182 430.0494 8.572899 430.5316 8.627773 431.0137 8.326935 431.4958 8.002588 431.9779 7.883240 432.4600 7.979071 432.9421 8.130207 433.4243 8.203571 433.9064 8.242266 434.3885 8.399817 434.8706 8.715111 435.3527 9.030638 435.8348 9.207405 436.3170 9.336365 436.7991 9.574017 437.2812 9.987251 437.7633 10.47877 438.2454 10.99578 438.7275 11.52954 439.2097 11.95726 439.6918 12.12827 440.1739 12.31821 440.6560 13.02675 441.1381 14.29267 441.6202 15.48473 442.1024 16.36776 442.5845 17.12082 443.0666 17.93345 443.5487 18.81722 444.0308 19.68380 444.5129 20.49239 444.9951 21.21482 445.4772 21.70804 445.9593 21.91560 446.4414 22.01121 446.9235 22.11734 447.4056 22.12197 447.8878 21.84384 448.3699 21.22460 448.8520 20.37325 449.3341 19.42982 449.8162 18.34879 450.2983 17.25315 450.7805 16.05987 451.2626 14.93732 451.7447 13.97430 452.2268 13.15629 452.7089 12.41522 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