#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:33:19 +0300 (Thu, 24 May 2018) $ #$Revision: 887 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000366.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_1000366 loop_ _publ_author_name 'Effenberger, H.' _publ_section_title ; Die kristallstruktur des minerals paralstonite, BaCa(CO3)2 Locality: Cave-in-Rock District, Illinois, USA ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 353 _journal_page_last 363 _journal_volume 1980 _journal_year 1980 _chemical_compound_source R050483 _chemical_formula_sum 'C2 Ba Ca O6' _chemical_name_mineral Paralstonite _space_group_IT_number 150 _symmetry_space_group_name_Hall 'P 3 2"' _symmetry_space_group_name_H-M 'P 3 2 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 8.692 _cell_length_b 8.692 _cell_length_c 6.148 _cell_volume 402.257 _exptl_crystal_density_diffrn 3.683 _cod_original_formula_sum 'Ba Ca C2 O6' _cod_database_code 9009294 _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 R050483.rod _rod_data_source.block 3500000 _rod_database.code 1000366 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 9009294 COD http://www.crystallography.net/cod/9009294.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 145.3697 0.0000000E+00 145.8518 11.84766 146.3340 29.69043 146.8161 49.48291 147.2982 70.95312 147.7803 92.69775 148.2624 111.7090 148.7445 131.5986 149.2267 152.4033 149.7088 167.7710 150.1909 177.3293 150.6730 182.0581 151.1551 181.2361 151.6372 176.3411 152.1194 173.0317 152.6015 170.5166 153.0836 162.2036 153.5657 143.6909 154.0478 121.0725 154.5299 98.16406 155.0121 76.98486 155.4942 58.36499 155.9763 42.32422 156.4584 29.09912 156.9405 18.51855 157.4226 9.473389 157.9048 2.315186 158.3869 3.119873 158.8690 7.334717 159.3511 10.25854 159.8332 11.16772 160.3153 9.403809 160.7975 4.918213 161.2796 1.491943 161.7617 9.851318 162.2438 19.79102 162.7259 29.41260 163.2081 37.71851 163.6902 46.44092 164.1723 57.03442 164.6544 69.59668 165.1365 83.10425 165.6186 97.16821 166.1008 112.6641 166.5829 125.6177 167.0650 132.8994 167.5471 139.0247 168.0292 146.4216 168.5113 155.8323 168.9935 166.4048 169.4756 176.8301 169.9577 188.1770 170.4398 196.9727 170.9219 204.2764 171.4040 209.0251 171.8862 209.9480 172.3683 206.6580 172.8504 200.3352 173.3325 193.6814 173.8146 187.9375 174.2967 180.4258 174.7789 170.1990 175.2610 158.2498 175.7431 145.5427 176.2252 132.2971 176.7073 118.8076 177.1894 106.0364 177.6716 93.39819 178.1537 82.10181 178.6358 73.09351 179.1179 65.52271 179.6000 57.29590 180.0821 47.09644 180.5643 36.07568 181.0464 28.03247 181.5285 23.63672 182.0106 20.32153 182.4927 17.04272 182.9748 13.92822 183.4570 11.27490 183.9391 9.180176 184.4212 7.724121 184.9033 6.885010 185.3854 7.169922 185.8675 7.389404 186.3497 6.284912 186.8318 3.708008 187.3139 1.135254 187.7960 0.9282230 188.2781 2.504639 188.7602 3.531982 189.2424 4.014648 189.7245 3.851074 190.2066 2.827393 190.6887 0.7385250 191.1708 1.484375 191.6530 3.499756 192.1351 5.474365 192.6172 7.432373 193.0993 9.365234 193.5814 11.53784 194.0635 14.48462 194.5457 18.65234 195.0278 22.86182 195.5099 27.57666 195.9920 31.88916 196.4741 34.91406 196.9562 36.24854 197.4384 36.14893 197.9205 35.26978 198.4026 33.10620 198.8847 30.78833 199.3668 28.71436 199.8489 26.54175 200.3311 23.79126 200.8132 20.17822 201.2953 15.90625 201.7774 11.89697 202.2595 6.958008 202.7416 3.591064 203.2238 9.570313 203.7059 16.90991 204.1880 24.58813 204.6701 32.08276 205.1522 39.47461 205.6343 47.21729 206.1165 55.94849 206.5986 64.20337 207.0807 71.31494 207.5628 77.75854 208.0449 84.63550 208.5270 92.74097 209.0092 101.3950 209.4913 107.5991 209.9734 110.3811 210.4555 112.3931 210.9376 114.8008 211.4197 117.3057 211.9019 119.0095 212.3840 119.6208 212.8661 118.8721 213.3482 116.2498 213.8303 110.7927 214.3124 105.1665 214.7946 101.2751 215.2767 98.71606 215.7588 95.38379 216.2409 89.88550 216.7230 83.34448 217.2052 77.65820 217.6873 73.16309 218.1694 69.48584 218.6515 66.80737 219.1336 65.17358 219.6157 63.12451 220.0979 59.39478 220.5800 55.34351 221.0621 52.53638 221.5442 51.28149 222.0263 50.58447 222.5084 49.34082 222.9906 47.41089 223.4727 46.16626 223.9548 47.30103 224.4369 48.52930 224.9190 47.89331 225.4011 44.93970 225.8833 41.36963 226.3654 38.81128 226.8475 37.15649 227.3296 37.18896 227.8117 41.73975 228.2938 46.33350 228.7760 47.69897 229.2581 45.26099 229.7402 41.60229 230.2223 40.11499 230.7044 41.31812 231.1865 43.03418 231.6687 45.77246 232.1508 48.41113 232.6329 50.09033 233.1150 50.72021 233.5971 51.02832 234.0792 52.08301 234.5614 54.33057 235.0435 56.27417 235.5256 58.18311 236.0077 59.63110 236.4898 60.07544 236.9719 59.57739 237.4541 58.86963 237.9362 58.82471 238.4183 59.14038 238.9004 60.94849 239.3825 65.47974 239.8646 70.35107 240.3468 74.01855 240.8289 76.27539 241.3110 77.88696 241.7931 79.81689 242.2752 82.25391 242.7573 84.47461 243.2395 86.38208 243.7216 88.17212 244.2037 89.94800 244.6858 91.70801 245.1679 93.44629 245.6501 95.27100 246.1322 97.45996 246.6143 98.22583 247.0964 96.29736 247.5785 94.10303 248.0606 93.67310 248.5428 94.98267 249.0249 96.09448 249.5070 95.07642 249.9891 91.51050 250.4712 88.23950 250.9533 85.81177 251.4355 83.26025 251.9176 79.72168 252.3997 75.26538 252.8818 70.78638 253.3639 67.04224 253.8460 64.07397 254.3282 61.14380 254.8103 57.84839 255.2924 54.88281 255.7745 53.35205 256.2566 53.03955 256.7387 51.89380 257.2209 48.11450 257.7030 42.09814 258.1851 37.16040 258.6672 33.15332 259.1493 30.32397 259.6314 29.37842 260.1136 30.09326 260.5957 30.72266 261.0778 30.22705 261.5599 28.87769 262.0420 27.74854 262.5241 26.74585 263.0063 26.07300 263.4884 26.05005 263.9705 26.60083 264.4526 27.03589 264.9347 26.87695 265.4168 26.51709 265.8990 26.79858 266.3811 28.12085 266.8632 29.28735 267.3453 29.11694 267.8274 27.81958 268.3095 27.10132 268.7917 27.99316 269.2738 29.44116 269.7559 29.92163 270.2380 29.26831 270.7201 28.68750 271.2022 29.27539 271.6844 30.85449 272.1665 31.87036 272.6486 31.84937 273.1307 31.20459 273.6128 30.18115 274.0949 28.78271 274.5771 27.79956 275.0592 27.81128 275.5413 28.72485 276.0234 29.99536 276.5055 31.83691 276.9876 33.60034 277.4698 34.82275 277.9519 35.55127 278.4340 36.08691 278.9161 36.64868 279.3982 37.15381 279.8803 37.38843 280.3625 37.30640 280.8446 36.96753 281.3267 35.91040 281.8088 34.63867 282.2909 34.37378 282.7730 36.63940 283.2552 40.35645 283.7373 41.87354 284.2194 40.33813 284.7015 38.21655 285.1836 36.38306 285.6658 34.87988 286.1479 33.72705 286.6300 32.99609 287.1121 32.50708 287.5942 31.98779 288.0764 31.32617 288.5585 30.60791 289.0406 30.08521 289.5227 29.66919 290.0048 29.22046 290.4869 28.78369 290.9691 28.26074 291.4512 27.50586 291.9333 26.48926 292.4154 25.56250 292.8975 25.23682 293.3796 24.82764 293.8618 23.59326 294.3439 21.34814 294.8260 19.00415 295.3081 18.07007 295.7902 19.08496 296.2723 18.96265 296.7545 15.18335 297.2366 11.55225 297.7187 10.38110 298.2008 11.79980 298.6829 14.29224 299.1650 16.55615 299.6472 18.59204 300.1293 20.15991 300.6114 21.54565 301.0935 21.97290 301.5756 20.72705 302.0577 18.17188 302.5399 15.42969 303.0220 13.38477 303.5041 11.99780 303.9862 11.01562 304.4683 10.71069 304.9504 10.42920 305.4326 10.01392 305.9147 9.565430 306.3968 9.269775 306.8789 9.258545 307.3610 9.376465 307.8431 9.187744 308.3253 8.328125 308.8074 7.888672 309.2895 8.118164 309.7716 8.858154 310.2537 10.19482 310.7358 12.27466 311.2180 14.37427 311.7001 14.76392 312.1822 12.60840 312.6643 10.48169 313.1464 8.493896 313.6285 6.917969 314.1107 5.992432 314.5928 5.767090 315.0749 6.042480 315.5570 6.696045 316.0391 7.947998 316.5212 8.760254 317.0034 8.820313 317.4855 8.581055 317.9676 8.239014 318.4497 7.847900 318.9318 7.361328 319.4139 6.830811 319.8961 6.297607 320.3782 5.538818 320.8603 3.735352 321.3424 2.495361 321.8245 2.785645 322.3066 4.202637 322.7888 5.726563 323.2709 6.786377 323.7530 7.346436 324.2351 7.020752 324.7172 4.902588 325.1993 3.086670 325.6815 2.590576 326.1636 2.682861 326.6457 2.064941 327.1278 0.1496580 327.6099 2.773926 328.0920 2.574707 328.5742 2.209717 329.0563 6.007568 329.5384 7.569580 330.0205 7.699463 330.5026 6.752930 330.9847 4.837158 331.4669 2.592529 331.9490 0.8505860 332.4311 0.3461910 332.9132 1.185303 333.3953 1.468506 333.8774 1.513428 334.3596 1.161377 334.8417 0.5942380 335.3238 0.5043950 335.8059 2.203125 336.2880 5.750000 336.7701 7.104004 337.2523 4.861816 337.7344 1.708496 338.2165 1.943604 338.6986 5.520508 339.1807 7.911133 339.6628 8.391113 340.1450 7.163086 340.6271 4.602539 341.1092 0.8237300 341.5913 4.544189 342.0735 3.830566 342.5556 1.002686 343.0377 1.335693 343.5198 2.324463 344.0019 2.134766 344.4840 0.4123540 344.9662 3.608398 345.4483 5.854248 345.9304 2.423584 346.4125 1.728027 346.8946 2.654541 347.3767 0.2558590 347.8589 3.667480 348.3410 4.210449 348.8231 1.944092 349.3052 0.1130370 349.7873 1.553711 350.2694 2.652344 350.7516 3.559570 351.2337 4.231689 351.7158 4.624268 352.1979 4.714355 352.6800 4.559570 353.1621 4.159912 353.6443 3.395996 354.1264 2.388184 354.6085 0.9912110 355.0906 0.4975590 355.5727 1.590088 356.0548 2.069092 356.5370 2.087402 357.0191 1.931885 357.5012 1.680908 357.9833 1.041748 358.4654 0.9765630 358.9475 3.010986 359.4297 3.225830 359.9118 1.132813 360.3939 1.172363 360.8760 2.333984 361.3581 2.436523 361.8402 1.763672 362.3224 0.1884770 362.8045 1.993896 363.2866 1.772461 363.7687 0.2446290 364.2508 1.738281 364.7329 1.452148 365.2151 0.1862790 365.6972 0.6557620 366.1793 0.8745120 366.6614 1.172852 367.1435 2.454590 367.6256 4.255127 368.1078 5.110352 368.5899 4.040527 369.0720 2.622314 369.5541 2.015381 370.0362 2.206543 370.5183 2.991943 371.0005 4.519775 371.4826 6.343262 371.9647 7.413574 372.4468 7.592529 372.9289 7.632568 373.4110 8.097412 373.8932 8.522461 374.3753 7.779541 374.8574 5.435791 375.3395 2.883301 375.8216 2.052490 376.3037 3.181641 376.7859 3.861328 377.2680 3.198242 377.7501 2.422119 378.2322 2.622803 378.7143 3.802002 379.1964 5.358398 379.6786 7.107178 380.1607 8.876953 380.6428 9.020264 381.1249 5.749512 381.6070 3.072266 382.0891 2.782959 382.5713 4.035400 383.0534 5.176025 383.5355 5.493408 384.0176 5.440186 384.4997 5.998047 384.9818 8.028564 385.4640 9.200928 385.9461 8.959961 386.4282 8.320801 386.9103 8.099365 387.3924 8.388672 387.8745 8.643799 388.3567 8.249268 388.8388 7.057617 389.3209 6.304688 389.8030 6.506836 390.2851 6.534180 390.7672 5.460449 391.2494 3.912109 391.7315 3.247803 392.2136 4.334229 392.6957 6.637207 393.1778 8.094482 393.6599 8.142578 394.1421 7.850098 394.6242 6.865967 395.1063 6.087158 395.5884 6.571045 396.0706 8.364258 396.5527 10.19263 397.0348 10.14038 397.5169 7.411621 397.9990 5.956787 398.4811 7.267090 398.9633 8.501465 399.4454 8.221191 399.9275 6.966553 400.4096 6.039063 400.8917 6.382568 401.3738 7.555664 401.8560 7.705566 402.3381 6.286133 402.8202 4.749268 403.3023 3.465088 403.7844 2.636230 404.2665 2.321289 404.7487 2.499268 405.2308 2.705322 405.7129 2.226563 406.1950 1.121826 406.6771 0.2192380 407.1592 0.7990720 407.6414 1.132324 408.1235 0.4484860 408.6056 3.489990 409.0877 5.578369 409.5698 4.480957 410.0519 1.565430 410.5341 0.1945800 411.0162 0.8034670 411.4983 1.575928 411.9804 1.428223 412.4625 0.6945800 412.9446 0.2092290 413.4268 1.589600 413.9089 2.492188 414.3910 1.920898 414.8731 0.1066890 415.3552 1.862549 415.8373 3.756104 416.3195 5.578857 416.8016 7.364990 417.2837 9.190918 417.7658 10.42700 418.2479 10.84497 418.7300 10.55444 419.2122 9.391846 419.6943 7.433594 420.1764 5.648438 420.6585 4.648438 421.1406 4.401855 421.6227 4.695801 422.1049 5.789795 422.5870 7.112549 423.0691 8.769531 423.5512 10.44141 424.0333 11.58862 424.5154 12.00586 424.9976 11.87061 425.4797 11.47705 425.9618 11.01685 426.4439 9.825439 426.9260 6.609131 427.4081 3.688965 427.8903 3.283936 428.3724 5.048584 428.8545 6.639160 429.3366 6.045166 429.8187 3.396484 430.3008 1.605469 430.7830 0.8027340 431.2651 0.8408200 431.7472 2.609375 432.2293 4.869873 432.7114 5.940674 433.1935 5.223145 433.6757 3.906982 434.1578 4.109375 434.6399 6.280273 435.1220 8.194092 435.6041 9.900635 436.0862 11.06128 436.5684 11.11816 437.0505 10.35718 437.5326 9.756348 438.0147 10.08618 438.4968 11.05444 438.9789 11.65356 439.4611 11.76147 439.9432 11.75757 440.4253 11.74268 440.9074 11.75586 441.3895 11.88794 441.8716 12.18359 442.3538 12.51001 442.8359 12.69019 443.3180 12.78564 443.8001 13.15503 444.2822 13.93115 444.7643 14.90698 445.2465 16.31152 445.7286 17.92896 446.2107 18.43433 446.6928 16.47388 447.1749 13.90747 447.6570 12.72070 448.1392 12.82910 448.6213 12.97241 449.1034 12.44019 449.5855 11.52368 450.0677 11.05127 450.5498 10.91772 451.0319 11.26562 451.5140 12.97510 451.9961 14.80054 452.4782 14.85010 452.9604 12.88794 453.4425 10.76587 453.9246 10.47070 454.4067 12.25317 454.8888 13.23535 455.3709 12.87939 455.8531 12.47095 456.3352 12.56836 456.8173 12.91797 457.2994 13.00586 457.7815 12.60278 458.2636 11.95435 458.7458 11.51904 459.2279 11.23950 459.7100 11.36597 460.1921 12.30078 460.6742 13.24854 461.1563 13.64941 461.6385 13.59619 462.1206 13.59888 462.6027 14.05884 463.0848 14.90747 463.5669 15.83789 464.0490 17.03662 464.5312 17.74780 465.0133 17.45337 465.4954 16.72070 465.9775 16.20410 466.4596 16.04883 466.9417 15.70654 467.4239 14.13867 467.9060 11.63623 468.3881 10.74854 468.8702 12.61084 469.3523 14.89844 469.8344 15.76709 470.3166 15.47388 470.7987 14.58008 471.2808 13.27734 471.7629 11.40967 472.2450 8.102539 472.7271 3.947266 473.2093 1.659668 473.6914 2.613037 474.1735 5.503174 474.6556 8.136475 475.1377 10.84985 475.6198 12.28955 476.1020 11.10449 476.5841 9.337891 477.0662 8.816406 477.5483 9.687988 478.0304 10.92041 478.5125 11.72437 478.9947 12.17651 479.4768 12.38794 479.9589 12.21582 480.4410 11.95361 480.9231 11.03809 481.4052 10.30859 481.8874 11.08350 482.3695 13.47363 482.8516 15.81641 483.3337 15.74438 483.8158 12.79321 484.2979 11.27808 484.7801 12.69727 485.2622 13.90503 485.7443 13.38989 486.2264 12.12231 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