#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:21:36 +0300 (Thu, 24 May 2018) $ #$Revision: 672 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000196.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_1000196 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 other _raman_measurement_device.excitation_laser_wavelength 532 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 15 _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 1000196 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 145.0049 0.0000000E+00 145.4870 21.72266 145.9691 49.48730 146.4512 80.58203 146.9333 106.4473 147.4155 119.5684 147.8976 122.1426 148.3797 137.4482 148.8618 171.1582 149.3439 202.3525 149.8260 221.9336 150.3082 218.1396 150.7903 217.9746 151.2724 222.1611 151.7545 227.1943 152.2366 233.0586 152.7188 222.3203 153.2009 187.4932 153.6830 155.6836 154.1651 127.4141 154.6472 98.52051 155.1293 73.12305 155.6115 50.04004 156.0936 29.46582 156.5757 15.31152 157.0578 6.036133 157.5399 0.3857420 158.0220 1.812500 158.5042 2.536133 158.9863 6.005859 159.4684 14.63965 159.9505 13.80078 160.4326 11.40332 160.9147 47.44824 161.3969 74.13477 161.8790 71.23633 162.3611 66.93555 162.8432 78.69629 163.3253 113.2988 163.8074 148.1758 164.2896 170.0439 164.7717 185.2539 165.2538 205.1738 165.7359 241.8828 166.2180 281.3906 166.7001 312.6045 167.1823 329.7480 167.6644 342.6377 168.1465 357.0518 168.6286 374.5449 169.1107 395.4600 169.5928 433.1904 170.0750 475.2490 170.5571 505.8438 171.0392 511.1484 171.5213 505.4570 172.0034 506.8516 172.4855 515.1631 172.9677 522.5273 173.4498 518.4609 173.9319 501.0645 174.4140 477.4219 174.8961 448.2705 175.3782 419.7783 175.8604 397.9775 176.3425 382.0488 176.8246 368.3369 177.3067 355.6973 177.7888 343.1396 178.2709 329.1025 178.7531 312.4697 179.2352 294.2939 179.7173 274.8301 180.1994 254.1045 180.6815 235.4893 181.1636 222.6475 181.6458 214.4219 182.1279 208.0342 182.6100 204.7275 183.0921 201.7529 183.5742 191.6650 184.0563 174.2070 184.5385 156.8457 185.0206 149.4756 185.5027 149.7080 185.9848 146.4707 186.4669 134.9922 186.9490 117.1797 187.4312 96.14355 187.9133 71.15430 188.3954 49.26758 188.8775 43.31543 189.3596 51.29980 189.8417 53.98535 190.3239 39.83691 190.8060 13.18262 191.2881 3.487305 191.7702 9.011719 192.2523 8.394531 192.7344 6.054688 193.2166 1.934570 193.6987 0.4902340 194.1808 0.5859380 194.6629 4.841797 195.1450 9.586914 195.6271 15.69434 196.1093 20.02637 196.5914 16.18066 197.0735 3.445313 197.5556 7.784180 198.0377 13.22754 198.5198 12.91797 199.0020 8.924805 199.4841 0.1113280 199.9662 10.65039 200.4483 19.63965 200.9304 27.25391 201.4125 31.11523 201.8947 28.37891 202.3768 18.22656 202.8589 4.999023 203.3410 3.431641 203.8231 7.832031 204.3052 8.336914 204.7874 3.633789 205.2695 0.7773440 205.7516 2.938477 206.2337 10.46680 206.7158 21.44531 207.1979 37.78223 207.6801 55.82324 208.1622 67.27246 208.6443 70.62500 209.1264 72.07520 209.6085 74.87305 210.0906 80.02539 210.5728 81.52246 211.0549 77.79199 211.5370 71.63574 212.0191 69.99707 212.5012 75.42383 212.9833 79.50586 213.4655 77.54883 213.9476 67.58301 214.4297 59.38184 214.9118 53.73633 215.3939 49.77734 215.8760 45.09082 216.3581 38.13281 216.8403 33.45996 217.3224 34.11816 217.8045 44.30664 218.2866 49.93750 218.7687 47.61621 219.2508 40.20703 219.7330 36.43848 220.2151 38.11426 220.6972 39.61328 221.1793 37.41797 221.6614 28.12402 222.1435 23.90430 222.6257 27.96973 223.1078 36.19141 223.5899 36.64844 224.0720 24.60352 224.5541 12.53809 225.0362 6.357422 225.5184 8.997070 226.0005 10.76465 226.4826 11.27734 226.9647 11.18652 227.4468 12.65820 227.9289 18.21875 228.4111 21.89648 228.8932 20.07715 229.3753 7.928711 229.8574 2.680664 230.3395 7.796875 230.8216 19.26270 231.3038 25.70117 231.7859 22.79395 232.2680 21.05371 232.7501 25.50879 233.2322 39.25977 233.7143 51.81836 234.1965 62.35547 234.6786 71.79297 235.1607 82.95020 235.6428 96.15137 236.1249 110.2646 236.6070 124.7295 237.0892 139.3584 237.5713 154.2793 238.0534 168.8203 238.5355 183.6006 239.0176 201.0859 239.4997 226.0264 239.9819 247.2012 240.4640 258.2500 240.9461 251.3574 241.4282 253.6211 241.9103 269.7520 242.3924 293.6016 242.8746 310.3008 243.3567 316.4395 243.8388 320.8760 244.3209 327.1533 244.8030 336.0986 245.2851 345.0664 245.7673 356.1387 246.2494 366.5029 246.7315 369.5205 247.2136 361.1641 247.6957 352.2988 248.1778 347.8457 248.6600 351.2920 249.1421 347.3516 249.6242 333.9385 250.1063 315.3105 250.5884 298.9248 251.0705 285.4834 251.5527 273.0898 252.0348 261.0771 252.5169 249.3447 252.9990 236.9111 253.4811 223.5127 253.9632 209.3203 254.4454 195.0850 254.9275 181.2432 255.4096 167.4766 255.8917 152.5869 256.3738 135.3691 256.8560 122.9707 257.3381 116.6592 257.8202 113.3955 258.3023 109.4443 258.7844 105.1162 259.2665 99.96387 259.7487 94.08301 260.2308 87.79102 260.7129 82.11523 261.1950 75.91797 261.6771 70.29688 262.1592 67.24023 262.6414 67.28711 263.1235 68.44141 263.6056 70.60840 264.0877 73.99609 264.5698 75.52246 265.0519 73.74316 265.5341 72.14551 266.0162 76.21289 266.4983 89.18555 266.9804 97.33887 267.4625 95.15918 267.9446 82.91016 268.4268 79.01855 268.9089 86.73340 269.3910 97.01562 269.8731 99.23730 270.3552 90.16895 270.8373 86.42480 271.3195 94.68848 271.8016 112.8594 272.2837 118.0996 272.7658 106.5381 273.2479 90.80762 273.7300 81.89160 274.2122 80.33301 274.6943 82.68750 275.1764 89.69238 275.6585 100.1738 276.1406 107.7871 276.6227 112.3652 277.1049 114.9912 277.5870 115.1846 278.0691 112.4541 278.5512 114.0996 279.0333 122.9023 279.5154 136.0801 279.9976 144.7305 280.4797 148.7061 280.9618 148.8770 281.4439 144.5508 281.9260 135.5977 282.4081 127.5469 282.8903 120.2197 283.3724 115.0059 283.8545 117.1943 284.3366 127.5361 284.8187 137.2627 285.3008 140.0713 285.7830 136.5664 286.2651 132.2051 286.7472 126.0977 287.2293 121.8867 287.7114 128.1689 288.1935 144.8379 288.6757 161.7012 289.1578 172.8613 289.6399 179.1572 290.1220 184.4785 290.6041 189.1367 291.0862 192.5693 291.5684 193.6807 292.0505 192.5957 292.5326 190.6885 293.0147 189.8174 293.4968 188.7041 293.9789 182.7754 294.4611 171.4531 294.9432 158.6787 295.4253 148.0996 295.9074 139.7900 296.3895 133.8975 296.8716 132.9727 297.3538 134.0146 297.8359 129.7158 298.3180 119.7949 298.8001 110.3613 299.2822 106.9072 299.7643 108.3691 300.2465 112.1826 300.7286 120.5234 301.2107 128.6641 301.6928 128.6035 302.1749 120.8232 302.6570 112.9209 303.1392 111.7598 303.6213 114.4883 304.1034 116.1367 304.5855 114.5762 305.0676 112.3281 305.5497 113.0801 306.0319 116.0020 306.5140 117.0166 306.9961 110.2764 307.4782 101.1738 307.9603 96.56738 308.4424 100.0791 308.9246 104.5654 309.4067 102.7842 309.8888 96.90332 310.3709 93.42480 310.8530 97.29785 311.3351 103.9443 311.8173 109.8926 312.2994 115.7959 312.7815 119.1230 313.2636 115.4326 313.7457 108.5029 314.2278 104.8564 314.7100 111.2070 315.1921 119.2607 315.6742 124.2578 316.1563 125.5713 316.6384 125.3223 317.1205 123.3135 317.6027 120.5732 318.0848 118.4170 318.5669 121.1582 319.0490 121.0498 319.5311 112.4287 320.0132 94.56250 320.4954 80.84570 320.9775 77.94922 321.4596 79.38379 321.9417 79.69629 322.4238 75.82812 322.9059 72.59961 323.3881 72.12988 323.8702 74.05957 324.3523 74.27344 324.8344 69.17773 325.3165 64.37109 325.7986 63.12988 326.2808 69.63965 326.7629 75.58105 327.2450 81.31250 327.7271 86.38379 328.2092 88.99512 328.6913 87.39746 329.1735 84.88965 329.6556 82.48145 330.1377 78.60449 330.6198 77.83789 331.1019 83.58105 331.5840 91.24707 332.0662 91.76758 332.5483 78.77246 333.0304 67.44043 333.5125 63.15820 333.9946 67.44629 334.4767 70.16309 334.9589 71.49219 335.4410 70.92188 335.9231 67.38379 336.4052 59.75684 336.8873 52.34668 337.3694 46.58398 337.8515 42.40430 338.3336 35.87793 338.8158 24.88965 339.2979 16.52148 339.7800 20.15625 340.2621 38.71289 340.7442 49.41602 341.2263 46.74023 341.7085 34.38086 342.1906 22.59570 342.6727 10.63672 343.1548 3.560547 343.6369 7.826172 344.1190 22.39551 344.6012 31.27441 345.0833 31.57129 345.5654 27.36230 346.0475 25.04199 346.5296 24.53223 347.0117 25.74219 347.4939 30.11133 347.9760 36.14062 348.4581 37.90820 348.9402 34.15723 349.4223 31.66406 349.9044 42.16211 350.3866 61.34766 350.8687 74.62402 351.3508 73.01758 351.8329 63.41211 352.3150 55.48438 352.7971 49.21777 353.2793 44.38965 353.7614 40.50977 354.2435 37.92969 354.7256 37.20703 355.2077 38.80469 355.6898 41.85156 356.1720 48.07715 356.6541 56.01172 357.1362 59.53516 357.6183 49.05566 358.1004 35.83691 358.5826 30.83496 359.0647 38.96387 359.5468 47.98828 360.0289 54.24414 360.5110 56.62695 360.9931 53.00977 361.4753 33.32910 361.9574 14.86719 362.4395 7.864258 362.9216 15.12891 363.4037 21.73145 363.8858 25.34277 364.3680 25.39258 364.8501 21.26953 365.3322 7.555664 365.8143 4.560547 366.2964 11.82812 366.7785 14.18848 367.2607 15.99414 367.7428 20.09570 368.2249 21.94336 368.7070 18.55664 369.1891 0.1259770 369.6712 10.27344 370.1534 6.877930 370.6355 5.290039 371.1176 10.27930 371.5997 5.295898 372.0818 2.713867 372.5639 11.93164 373.0461 24.43555 373.5282 29.98535 374.0103 26.19336 374.4924 17.40625 374.9745 9.874023 375.4566 3.339844 375.9388 1.174805 376.4209 3.271484 376.9030 2.891602 377.3851 9.3750000E-02 377.8672 6.609375 378.3493 12.10645 378.8315 9.499023 379.3136 1.272461 379.7957 6.138672 380.2778 1.9531000E-02 380.7599 11.37695 381.2420 12.07227 381.7242 2.029297 382.2063 7.276367 382.6884 7.042969 383.1705 0.2099610 383.6526 4.583008 384.1347 3.465820 384.6169 3.755859 385.0990 19.29980 385.5811 44.71777 386.0632 62.23926 386.5453 57.69531 387.0274 43.10547 387.5096 32.97949 387.9917 27.62891 388.4738 26.57227 388.9559 34.22070 389.4380 45.15430 389.9201 51.54688 390.4023 46.46387 390.8844 40.31543 391.3665 42.19922 391.8486 49.80273 392.3307 54.11035 392.8128 44.24902 393.2950 33.83008 393.7771 33.45117 394.2592 49.74512 394.7413 62.75977 395.2234 62.29785 395.7055 53.99316 396.1877 47.74023 396.6698 48.81348 397.1519 49.66602 397.6340 47.75879 398.1161 42.72070 398.5982 38.66406 399.0804 35.88281 399.5625 34.08203 400.0446 33.39160 400.5267 38.69141 401.0088 38.19336 401.4909 27.33105 401.9731 9.859375 402.4552 1.072266 402.9373 5.119141 403.4194 11.44629 403.9015 14.59180 404.3836 12.72168 404.8658 15.29199 405.3479 24.15234 405.8300 34.63379 406.3121 38.49414 406.7942 34.24414 407.2763 32.92773 407.7585 39.60840 408.2406 52.12793 408.7227 58.09668 409.2048 56.87500 409.6869 53.26367 410.1690 51.29102 410.6512 50.56738 411.1333 48.54199 411.6154 43.41797 412.0975 39.42090 412.5796 46.52344 413.0617 62.09277 413.5439 73.00000 414.0260 68.30859 414.5081 55.90430 414.9902 46.02148 415.4723 39.33887 415.9544 36.31543 416.4366 41.93555 416.9187 50.67383 417.4008 54.16016 417.8829 43.88477 418.3650 32.10742 418.8471 25.42578 419.3293 23.49414 419.8114 23.14844 420.2935 24.66113 420.7756 26.24023 421.2577 26.53906 421.7398 24.15039 422.2220 22.96777 422.7041 24.74414 423.1862 28.16992 423.6683 30.72656 424.1504 30.57910 424.6325 31.04590 425.1147 34.06055 425.5968 40.37305 426.0789 42.33301 426.5610 38.56543 427.0431 32.26270 427.5252 24.51172 428.0074 11.93262 428.4895 5.847656 428.9716 8.956055 429.4537 18.96094 429.9358 29.45801 430.4179 41.64258 430.9001 49.51172 431.3822 48.87207 431.8643 39.55664 432.3464 28.80273 432.8285 15.29395 433.3106 4.732422 433.7928 7.630859 434.2749 22.09473 434.7570 31.92969 435.2391 30.19141 435.7212 22.41602 436.2033 19.98535 436.6855 22.40918 437.1676 23.86035 437.6497 18.50000 438.1318 10.25195 438.6139 4.906250 439.0960 3.935547 439.5782 4.014648 440.0603 0.9804690 440.5424 2.841797 441.0245 3.219727 441.5066 3.236328 441.9887 11.97363 442.4709 22.38672 442.9530 34.07324 443.4351 40.84277 443.9172 37.49902 444.3993 29.85547 444.8814 22.08984 445.3636 14.13086 445.8457 6.671875 446.3278 2.666016 446.8099 11.36523 447.2920 13.26855 447.7741 0.4003910 448.2563 10.63379 448.7384 14.72559 449.2205 11.18164 449.7026 7.530273 450.1847 4.390625 450.6668 0.7304690 451.1490 5.678711 451.6311 17.25293 452.1132 20.92090 452.5953 11.77832 453.0774 4.270508 453.5595 11.59082 454.0417 9.593750 454.5238 4.628906 455.0059 1.565430 455.4880 8.344727 455.9701 12.08984 456.4522 12.36816 456.9344 10.84961 457.4165 9.055664 457.8986 6.869141 458.3807 3.836914 458.8628 0.8261720 459.3449 5.813477 459.8271 9.721680 460.3092 12.64941 460.7913 15.18848 461.2734 17.07129 461.7555 18.81836 462.2376 21.55273 462.7198 26.02344 463.2019 28.95996 463.6840 26.09082 464.1661 21.64062 464.6482 20.73047 465.1303 30.01367 465.6125 37.15234 466.0946 37.42383 466.5767 31.58789 467.0588 27.69336 467.5409 27.89941 468.0230 28.79785 468.5052 29.00781 468.9873 28.43848 469.4694 27.65039 469.9515 26.37402 470.4336 25.31836 470.9157 25.81445 471.3979 28.73145 471.8800 30.53809 472.3621 29.55762 472.8442 26.94824 473.3263 28.68750 473.8084 35.33984 474.2906 41.77344 474.7727 44.57715 475.2548 43.93164 475.7369 39.98730 476.2190 31.69336 476.7011 23.86035 477.1833 23.50684 477.6654 28.34473 478.1475 32.03223 478.6296 31.77148 479.1117 29.28027 479.5938 24.79883 480.0760 18.89844 480.5581 15.44727 481.0402 19.09277 481.5223 24.61816 482.0044 27.73340 482.4865 27.05078 482.9687 25.86035 483.4508 24.76855 483.9329 23.98145 484.4150 23.85449 484.8971 24.69629 485.3792 25.80859 485.8614 26.91895 486.3435 28.00000 486.8256 29.72266 487.3077 32.86426 487.7898 35.65820 488.2719 36.84961 488.7541 35.34375 489.2362 35.84668 489.7183 38.76855 490.2004 43.19141 490.6825 48.65430 491.1646 55.44238 491.6468 59.10742 492.1289 57.03027 492.6110 51.43262 493.0931 49.26562 493.5752 50.42871 494.0573 51.04199 494.5395 46.98340 495.0216 40.51562 495.5037 36.09766 495.9858 34.44727 496.4679 34.42676 496.9500 35.96484 497.4322 38.55762 497.9143 41.18652 498.3964 42.37109 498.8785 44.62695 499.3606 52.89941 499.8427 64.94531 500.3249 70.03516 500.8070 57.78320 501.2891 43.06152 501.7712 33.00977 502.2533 27.95703 502.7354 28.74219 503.2176 43.31738 503.6997 59.46387 504.1818 63.89453 504.6639 47.38672 505.1460 36.23535 505.6281 36.46191 506.1103 44.81250 506.5924 49.83008 507.0745 50.80469 507.5566 49.88477 508.0387 48.18262 508.5208 45.56738 509.0030 39.43164 509.4851 28.61133 509.9672 19.42871 510.4493 20.88965 510.9314 30.69922 511.4135 39.89746 511.8957 48.08398 512.3778 51.41113 512.8599 40.96191 513.3420 21.20605 513.8242 5.447266 514.3063 3.273438 514.7884 6.161133 515.2705 8.667969 515.7526 10.47363 516.2347 10.17871 516.7169 4.429688 517.1990 2.052734 517.6811 5.834961 518.1632 6.118164 518.6453 4.502930 519.1274 9.6680000E-02 519.6096 5.692383 520.0917 10.39941 520.5738 13.70605 521.0559 16.14258 521.5380 17.39062 522.0201 17.56738 522.5023 19.34180 522.9844 23.11719 523.4665 27.82324 523.9486 33.47852 524.4307 40.00488 524.9128 44.37988 525.3950 46.10645 525.8771 46.54199 526.3592 46.51855 526.8413 46.42383 527.3234 47.97852 527.8055 54.17676 528.2877 59.87109 528.7698 57.15039 529.2519 47.99609 529.7340 40.68262 530.2161 41.25781 530.6982 44.60059 531.1804 47.68164 531.6625 50.59668 532.1446 50.89258 532.6267 45.81738 533.1088 38.94238 533.5909 33.66895 534.0731 29.69531 534.5552 28.53027 535.0373 32.42578 535.5194 39.12305 536.0015 42.43750 536.4836 40.59961 536.9658 38.73730 537.4479 38.19824 537.9300 38.84668 538.4121 41.20117 538.8942 45.60840 539.3763 50.39551 539.8585 54.95312 540.3406 58.77246 540.8227 58.10449 541.3048 50.92969 541.7869 44.63477 542.2690 53.12891 542.7512 70.01367 543.2333 79.14355 543.7154 65.01758 544.1975 47.84961 544.6796 45.29102 545.1617 54.54492 545.6439 63.17676 546.1260 67.14551 546.6081 67.55957 547.0902 64.24609 547.5723 56.08008 548.0544 49.28223 548.5366 44.66406 549.0187 41.86328 549.5008 40.56543 549.9829 41.19531 550.4650 43.02637 550.9471 47.88672 551.4293 52.97656 551.9114 50.50684 552.3935 38.78711 552.8756 27.71680 553.3577 19.99902 553.8398 15.99609 554.3220 19.95508 554.8041 32.21484 555.2862 42.58887 555.7683 39.93066 556.2504 30.27344 556.7325 26.38867 557.2147 30.79395 557.6968 36.20898 558.1789 36.19336 558.6610 33.30273 559.1431 31.31348 559.6252 33.93848 560.1074 35.15039 560.5895 29.91602 561.0716 20.95605 561.5537 17.16699 562.0358 24.75391 562.5179 33.48535 563.0001 40.43359 563.4822 45.69629 563.9643 49.36719 564.4464 50.57324 564.9285 51.09082 565.4106 52.41504 565.8928 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