############################################################################## ### CIF submission form for powder diffraction data (IUCr journals) ### ### Version 11 February 2005 ### ############################################################################## # This is an electronic "form" for submitting powder diffraction data in CIF # format to an IUCr journal. The data for each powder profile should be sent # as a separate file consisting of one data block. The value of _pd_block_id # is used to associate each powder profile with a Rietveld refinement, since # it must match the value of _pd_block_diffractogram_id in the CIF used to # report the results of the refinement. The current version of the powder # CIF dictionary, which contains definitions of the terms starting _pd_, # may be obtained from http://www.iucr.org/iucr-top/cif/pd/index.html. # Note that the query marks '?' are significant as placeholders, and should # not be deleted where a data item is not given, UNLESS the accompanying data # name is also deleted. Lines should not exceed 80 characters in length. The # comments following a hash symbol '#' may be deleted if wished. data_I # #_pd_block_id srasapatitepd #---- raw/calc data loop ----- _pd_meas_2theta_range_min 6.01 _pd_meas_2theta_range_max 60.0 _pd_meas_2theta_range_inc 0.01 _pd_proc_2theta_range_min 6.00275 _pd_proc_2theta_range_max 59.99275 _pd_proc_2theta_range_inc 0.01 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 627.0 0.001595 566.96649 566.96857 608.0 0.001645 566.94495 566.94702 612.0 0.001634 566.92334 566.92542 600.0 0.001667 566.90173 566.90381 594.0 0.001684 566.88007 566.88214 596.0 0.001678 566.85834 566.86041 598.0 0.001672 566.83661 566.83868 579.0 0.001727 566.81482 566.81696 592.0 0.001689 566.79309 566.79517 602.0 0.001661 566.77130 566.77338 607.0 0.001647 566.74939 566.75146 566.0 0.001767 566.72748 566.72955 606.0 0.001650 566.70551 566.70758 621.0 0.001610 566.68353 566.68561 580.0 0.001724 566.66156 566.66364 611.0 0.001637 566.63953 566.64160 603.0 0.001658 566.61737 566.61945 596.0 0.001678 566.59528 566.59741 605.0 0.001653 566.57318 566.57526 607.0 0.001647 566.55103 566.55310 588.0 0.001701 566.52875 566.53082 622.0 0.001608 566.50653 566.50861 572.0 0.001748 566.48425 566.48633 583.0 0.001715 566.46198 566.46405 581.0 0.001721 566.43958 566.44165 575.0 0.001739 566.41711 566.41925 586.0 0.001706 566.39478 566.39685 595.0 0.001681 566.37231 566.37439 605.0 0.001653 566.34979 566.35187 583.0 0.001715 566.32721 566.32928 557.0 0.001795 566.30469 566.30682 604.0 0.001656 566.28210 566.28418 607.0 0.001647 566.25952 566.26160 581.0 0.001721 566.23682 566.23889 580.0 0.001724 566.21411 566.21619 601.0 0.001664 566.19135 566.19342 613.0 0.001631 566.16858 566.17065 592.0 0.001689 566.14575 566.14783 611.0 0.001637 566.12299 566.12506 576.0 0.001736 566.10004 566.86841 590.0 0.001695 566.07721 567.19873 570.0 0.001754 566.05420 568.87732 592.0 0.001689 566.03119 579.25177 629.0 0.001590 566.00824 620.84790 715.0 0.001399 565.98517 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491.12704 488.0 0.002049 490.76813 491.30707 474.0 0.002110 490.70163 491.66068 458.0 0.002183 490.63510 492.27975 481.0 0.002079 490.56854 493.28403 472.0 0.002119 490.50204 494.81815 492.0 0.002033 490.43546 497.03983 478.0 0.002092 490.36887 500.09879 467.0 0.002141 490.30225 504.10638 466.0 0.002146 490.23557 509.09933 491.0 0.002037 490.16898 515.00549 481.0 0.002079 490.10236 521.63574 505.0 0.001980 490.03561 528.61713 524.0 0.001908 489.96899 535.50342 552.0 0.001812 489.90219 541.76740 507.0 0.001972 489.83554 546.89972 531.0 0.001883 489.76877 550.58661 564.0 0.001773 489.70200 552.99963 556.0 0.001799 489.63522 554.41272 596.0 0.001678 489.56845 553.55005 536.0 0.001866 489.50168 548.51135 533.0 0.001876 489.43481 540.87683 499.0 0.002004 489.36795 533.25702 479.0 0.002088 489.30109 526.17297 491.0 0.002037 489.23428 519.45264 469.0 0.002132 489.16739 513.20721 477.0 0.002096 489.10046 507.64462 466.0 0.002146 489.03354 502.89957 507.0 0.001972 488.96655 499.01318 488.0 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718.65991 585.0 0.001709 483.08179 576.34119 505.0 0.001980 483.01352 516.74365 469.0 0.002132 482.94513 500.33231 481.0 0.002079 482.87686 494.30005 491.0 0.002037 482.80847 490.57700 464.0 0.002155 482.74002 487.98590 486.0 0.002058 482.67169 486.19574 452.0 0.002212 482.60324 484.98007 472.0 0.002119 482.53479 484.16452 460.0 0.002174 482.46637 483.61798 449.0 0.002227 482.39792 483.24597 476.0 0.002101 482.32947 482.98334 482.0 0.002075 482.26102 482.78851 437.0 0.002288 482.19250 482.63419 459.0 0.002179 482.12396 482.50443 446.0 0.002242 482.05542 482.38986 458.0 0.002183 481.98691 482.28500 437.0 0.002288 481.91833 482.18668 442.0 0.002262 481.84979 482.09314 455.0 0.002198 481.78122 481.78427 444.0 0.002252 481.71255 481.71561 466.0 0.002146 481.64401 481.64706 429.0 0.002331 481.57532 481.57837 448.0 0.002232 481.50665 481.50970 459.0 0.002179 481.43805 481.44110 459.0 0.002179 481.36935 481.37241 436.0 0.002294 481.30066 481.30374 480.0 0.002083 481.23199 481.23505 444.0 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295.71631 297.93317 303.0 0.003300 295.70831 298.54462 294.0 0.003401 295.70038 299.38980 292.0 0.003425 295.69244 300.62915 308.0 0.003247 295.68460 302.88660 295.0 0.003390 295.67676 309.45816 353.0 0.002833 295.66910 332.17807 395.0 0.002532 295.66141 388.80664 464.0 0.002155 295.65369 465.79700 506.0 0.001976 295.64615 485.26657 417.0 0.002398 295.63858 418.99420 349.0 0.002865 295.63110 349.31723 308.0 0.003247 295.62375 315.12048 288.0 0.003472 295.61630 304.38855 285.0 0.00351 295.60904 301.20349 302.0 0.003311 295.60175 299.77390 289.0 0.003460 295.59451 298.90524 301.0 0.003322 295.58740 298.34741 301.0 0.003322 295.58029 298.00647 287.0 0.003484 295.57327 297.84540 302.0 0.003311 295.56622 297.93872 293.0 0.003413 295.55927 298.80905 306.0 0.003268 295.55234 301.90649 313.0 0.003195 295.54550 308.21487 308.0 0.003247 295.53876 313.96179 289.0 0.003460 295.53201 311.77820 301.0 0.003322 295.52536 304.65927 284.0 0.00352 295.51868 299.53333 290.0 0.003448 295.51218 297.44507 302.0 0.003311 295.50558 296.77051 295.0 0.003390 295.49915 296.47580 300.0 0.003333 295.49274 296.28159 293.0 0.003413 295.48636 296.13654 293.0 0.003413 295.48010 296.02811 300.0 0.003333 295.47382 295.73352 296.0 0.003378 295.46768 295.69910 272.0 0.00368 295.46149 295.68747 267.0 0.00375 295.45538 295.69687 293.0 0.003413 295.44931 295.72522 285.0 0.00351 295.44336 295.77023 279.0 0.00358 295.43741 295.82812 290.0 0.003448 295.43161 295.89407 303.0 0.003300 295.42572 295.96210 289.0 0.003460 295.41992 296.02570 266.0 0.00376 295.41422 296.07846 286.0 0.003497 295.40857 296.11600 288.0 0.003472 295.40298 296.13620 290.0 0.003448 295.39746 296.14111 295.0 0.003390 295.39194 296.13629 301.0 0.003322 295.38651 296.11041 283.0 0.00353 295.38113 296.11761 272.0 0.00368 295.37576 296.14688 309.0 0.003236 295.37042 296.20767 285.0 0.00351 295.36523 296.30508 309.0 0.003236 295.36005 296.43799 284.0 0.00352 295.35495 296.59851 276.0 0.00362 295.34991 296.77240 316.0 0.003165 295.34488 296.94052 305.0 0.003279 295.33990 297.08191 306.0 0.003268 295.33499 297.17712 288.0 0.003472 295.33014 297.21173 284.0 0.00352 295.32535 297.17844 310.0 0.003226 295.32059 297.07864 284.0 0.00352 295.31583 296.92188 292.0 0.003425 295.31125 296.72391 279.0 0.00358 295.30670 297.18201 305.0 0.003279 295.30219 297.05093 301.0 0.003322 295.29770 296.95361 277.0 0.00361 295.29321 296.90884 311.0 0.003215 295.28885 296.93329 279.0 0.00358 295.28458 297.04315 282.0 0.00355 295.28033 297.25726 284.0 0.00352 295.27606 297.60284 282.0 0.00355 295.27200 298.12454 287.0 0.003484 295.26785 298.90085 301.0 0.003322 295.26382 300.09106 276.0 0.00362 295.25983 302.20932 313.0 0.003195 295.25598 307.90988 293.0 0.003413 295.25201 328.16467 400.0 0.002500 295.24820 385.14288 487.0 0.002053 295.24451 479.22174 539.0 0.001855 295.24075 533.54932 469.0 0.002132 295.23703 473.01489 377.0 0.002653 295.23349 379.94653 296.0 0.003378 295.22989 326.01294 303.0 0.003300 295.22647 307.31787 294.0 0.003401 295.22302 302.05307 283.0 0.00353 295.21960 300.03897 267.0 0.00375 295.21625 298.89056 291.0 0.003436 295.21295 298.13953 287.0 0.003484 295.20975 297.63321 287.0 0.003484 295.20663 297.29626 278.0 0.00360 295.20349 297.08984 296.0 0.003378 295.20044 297.00266 285.0 0.00351 295.19742 297.06555 285.0 0.00351 295.19443 297.50912 295.0 0.003390 295.19159 299.44788 296.0 0.003378 295.18872 305.71329 315.0 0.003175 295.18591 317.90729 322.0 0.003106 295.18323 328.34186 325.0 0.003077 295.18057 323.53931 282.0 0.00355 295.17798 310.27817 291.0 0.003436 295.17538 301.12219 286.0 0.003497 295.17291 297.57108 290.0 0.003448 295.17047 296.55090 289.0 0.003460 295.16803 296.19983 307.0 0.003257 295.16565 295.74149 302.0 0.003311 295.16336 295.65720 282.0 0.00355 295.16113 295.62036 308.0 0.003247 295.15894 295.71118 275.0 0.00364 295.15686 295.75021 297.0 0.003367 295.15469 295.81302 273.0 0.00366 295.15268 295.89362 272.0 0.00368 295.15076 295.98544 266.0 0.00376 295.14890 296.08163 285.0 0.00351 295.14697 296.07959 295.0 0.003390 295.14523 296.18182 304.0 0.003289 295.14349 296.28094 296.0 0.003378 295.14182 296.38983 287.0 0.003484 295.14023 296.54633 282.0 0.00355 295.13858 296.90512 303.0 0.003300 295.13705 298.22690 310.0 0.003226 295.13556 302.76886 318.0 0.003145 295.13422 312.79587 335.0 0.002985 295.13284 323.84985 309.0 0.003236 295.13156 322.91290 291.0 0.003436 295.13034 311.31213 293.0 0.003413 295.12912 301.73929 301.0 0.003322 295.12793 297.60263 287.0 0.003484 295.12686 296.38882 290.0 0.003448 295.12582 296.02811 287.0 0.003484 295.12485 295.88876 294.0 0.003401 295.12399 295.88718 281.0 0.00356 295.12317 296.01862 312.0 0.003205 295.12231 296.28375 301.0 0.003322 295.12155 296.59726 293.0 0.003413 295.12088 297.34317 309.0 0.003236 295.12024 300.25958 290.0 0.003448 295.11966 307.30325 302.0 0.003311 295.11914 315.83163 301.0 0.003322 295.11859 316.34512 299.0 0.003344 295.11829 308.07843 297.0 0.003367 295.11795 300.64819 285.0 0.00351 295.11758 297.31714 300.0 0.003333 295.11734 296.54153 295.0 0.003390 295.11716 296.67554 288.0 0.003472 295.11710 297.58533 294.0 0.003401 295.11691 299.24573 286.0 0.003497 295.11688 300.08118 286.0 0.003497 295.11703 298.72427 301.0 0.003322 295.11707 296.87381 289.0 0.003460 295.11725 295.83032 283.0 0.00353 295.11740 295.46417 271.0 0.00369 295.11761 295.35043 281.0 0.00356 295.11798 295.30026 289.0 0.003460 295.11835 295.26968 282.0 0.00355 295.11877 295.25040 281.0 0.00356 295.11923 295.23999 290.0 0.003448 295.11978 295.23877 286.0 0.003497 295.12039 295.24792 289.0 0.003460 295.12100 295.27032 285.0 0.00351 295.12167 295.30994 281.0 0.00356 295.12244 295.47607 287.0 0.003484 295.12323 295.57693 277.0 0.00361 295.12418 295.70935 276.0 0.00362 295.12509 295.87509 282.0 0.00355 295.12610 296.07281 288.0 0.003472 295.12708 296.29712 299.0 0.003344 295.12817 296.53973 272.0 0.00368 295.12933 296.79022 300.0 0.003333 295.13055 297.16782 277.0 0.00361 295.13177 297.42917 275.0 0.00364 295.13312 297.67899 299.0 0.003344 295.13446 298.03357 277.0 0.00361 295.13589 298.85693 293.0 0.003413 295.13742 301.76144 306.0 0.003268 295.13895 310.08618 311.0 0.003215 295.14059 324.18500 300.0 0.003333 295.14218 332.94272 298.0 0.003356 295.14389 324.31885 309.0 0.003236 295.14569 310.16995 297.0 0.003367 295.14752 301.97678 285.0 0.00351 295.14938 300.28387 283.0 0.00353 295.15137 303.97595 309.0 0.003236 295.15329 315.46982 321.0 0.003115 295.15536 332.48761 338.0 0.002959 295.15750 338.79391 317.0 0.003155 295.15961 325.31409 295.0 0.003390 295.16190 309.40521 301.0 0.003322 295.16415 301.17584 312.0 0.003205 295.16647 298.65552 297.0 0.003367 295.16888 298.17212 288.0 0.003472 295.17136 298.28125 288.0 0.003472 295.17383 298.70197 301.0 0.003322 295.17636 299.73792 299.0 0.003344 295.17899 302.86099 287.0 0.003484 295.18164 311.18701 302.0 0.003311 295.18433 325.05478 311.0 0.003215 295.18716 333.93109 320.0 0.003125 295.19000 326.11249 313.0 0.003195 295.19290 312.63589 277.0 0.00361 295.19580 304.40738 288.0 0.003472 295.19882 301.31277 289.0 0.003460 295.20193 300.20129 295.0 0.003390 295.20505 299.58240 282.0 0.00355 295.20819 299.33545 299.0 0.003344 295.21143 299.88922 282.0 0.00355 295.21478 301.30173 285.0 0.00351 295.21814 302.03424 284.0 0.00352 295.22147 300.41254 303.0 0.003300 295.22495 298.08746 291.0 0.003436 295.22852 296.63699 287.0 0.003484 295.23203 296.02426 262.0 0.00382 295.23575 295.75070 273.0 0.00366 295.23935 295.62180 289.0 0.003460 295.24316 295.60876 280.0 0.00357 295.24695 295.54849 274.0 0.00365 295.25076 295.56110 282.0 0.00355 295.25473 295.61365 293.0 0.003413 295.25867 295.70074 283.0 0.00353 295.26273 295.83328 290.0 0.003448 295.26688 296.01883 288.0 0.003472 295.27097 296.26385 294.0 0.003401 295.27518 296.57300 259.0 0.00386 295.27942 296.94827 273.0 0.00366 295.28378 297.39316 266.0 0.00376 295.28815 297.90662 286.0 0.003497 295.29257 298.88559 284.0 0.00352 295.29703 301.41293 296.0 0.003378 295.30157 307.20251 311.0 0.003215 295.30621 315.00507 310.0 0.003226 295.31088 317.29492 304.0 0.003289 295.31555 311.13458 317.0 0.003155 295.32040 304.61984 281.0 0.00356 295.32520 301.28885 281.0 0.00356 295.33008 299.52603 296.0 0.003378 295.33505 298.31107 286.0 0.003497 295.34006 297.59979 286.0 0.003497 295.34512 297.37354 299.0 0.003344 295.35022 297.28094 299.0 0.003344 295.35541 297.31522 270.0 0.00370 295.36060 297.43610 302.0 0.003311 295.36591 297.61203 258.0 0.00388 295.37128 297.80954 287.0 0.003484 295.37665 297.99677 284.0 0.00352 295.38211 298.14847 287.0 0.003484 295.38770 298.25113 280.0 0.00357 295.39322 298.30804 299.0 0.003344 295.39890 298.45984 279.0 0.00358 295.40457 298.63531 275.0 0.00364 295.41037 299.54016 281.0 0.00356 295.41614 303.17023 308.0 0.003247 295.42197 312.21652 341.0 0.002933 295.42795 324.03448 301.0 0.003322 295.43393 326.12549 322.0 0.003106 295.43994 315.22879 292.0 0.003425 295.44601 304.38232 273.0 0.00366 295.45218 299.21985 293.0 0.003413 295.45844 297.79639 283.0 0.00353 295.46475 297.70419 288.0 0.003472 295.47107 298.59866 289.0 0.003460 295.47736 302.18884 286.0 0.003497 295.48389 311.67615 320.0 0.003125 295.49033 325.97339 309.0 0.003236 295.49689 332.30679 293.0 0.003413 295.50351 322.00681 282.0 0.00355 295.51019 308.84796 281.0 0.00356 295.51694 301.83868 291.0 0.003436 295.52368 299.91394 276.0 0.00362 295.53055 299.59998 272.0 0.00368 295.53748 300.07214 283.0 0.00353 295.54446 301.96100 310.0 0.003226 295.55148 306.14279 306.0 0.003268 295.55856 311.04980 290.0 0.003448 295.56567 311.29587 296.0 0.003378 295.57285 307.29514 296.0 0.003378 295.58011 304.40543 276.0 0.00362 295.58743 303.03317 297.0 0.003367 295.59485 301.61923 290.0 0.003448 295.60223 300.76129 281.0 0.00356 295.60974 302.38684 315.0 0.003175 295.61725 310.80521 322.0 0.003106 295.62482 332.05655 370.0 0.002703 295.63248 360.38177 375.0 0.002667 295.64029 366.72128 339.0 0.002950 295.64798 341.77173 309.0 0.003236 295.65588 316.03940 283.0 0.00353 295.66376 303.41248 298.0 0.003356 295.67169 299.52310 282.0 0.00355 295.67972 298.67218 293.0 0.003413 295.68781 299.28934 282.0 0.00355 295.69589 302.81772 307.0 0.003257 295.70407 311.47302 330.0 0.003030 295.71234 322.15350 336.0 0.002976 295.72064 323.10843 300.0 0.003333 295.72894 312.76941 300.0 0.003333 295.73746 303.17831 272.0 0.00368 295.74588 298.70059 280.0 0.00357 295.75439 297.32571 281.0 0.00356 295.76300 296.92776 278.0 0.00360 295.77161 296.54025 284.0 0.00352 295.78043 296.48434 280.0 0.00357 295.78915 296.46490 271.0 0.00369 295.79797 296.46439 288.0 0.003472 295.80692 296.47330 268.0 0.00373 295.81573 296.48749 280.0 0.00357 295.82474 296.50775 296.0 0.003378 295.83386 296.53876 280.0 0.00357 295.84293 296.58835 308.0 0.003247 295.85211 296.57507 283.0 0.00353 295.86136 296.69916 273.0 0.00366 295.87070 296.87628 285.0 0.00351 295.87997 297.08093 288.0 0.003472 295.88940 297.31784 272.0 0.00368 295.89890 297.57220 265.0 0.00377 295.90848 297.82315 277.0 0.00361 295.91800 298.04626 270.0 0.00370 295.92767 298.21799 311.0 0.003215 295.93735 298.31998 289.0 0.003460 295.94714 298.34286 277.0 0.00361 295.95697 298.32788 281.0 0.00356 295.96683 298.22012 274.0 0.00365 295.97681 298.10651 266.0 0.00376 295.98676 298.15509 289.0 0.003460 295.99686 298.73911 269.0 0.00372 296.00696 300.06311 287.0 0.003484 296.01712 301.20166 286.0 0.003497 296.02740 300.54169 286.0 0.003497 296.03760 298.93256 290.0 0.003448 296.04810 297.88782 278.0 0.00360 296.05844 297.58676 277.0 0.00361 296.06885 297.67111 282.0 0.00355 296.07938 298.02228 274.0 0.00365 296.09003 299.09634 288.0 0.003472 296.10068 302.01923 283.0 0.00353 296.11139 307.02304 304.0 0.003289 296.12213 310.41898 280.0 0.00357 296.13297 307.60364 302.0 0.003311 296.14380 302.38120 284.0 0.00352 296.15479 299.03726 284.0 0.00352 296.16580 297.70584 284.0 0.00352 296.17685 297.37616 281.0 0.00356 296.18796 297.13947 289.0 0.003460 296.19916 296.98264 299.0 0.003344 296.21045 296.87860 287.0 0.003484 296.22165 296.82025 273.0 0.00366 296.23309 296.80408 288.0 0.003472 296.24451 296.82913 291.0 0.003436 296.25595 296.89841 282.0 0.00355 296.26749 297.02066 292.0 0.003425 296.27908 297.21634 283.0 0.00353 296.29071 297.53696 296.0 0.003378 296.30243 298.20139 292.0 0.003425 296.31427 300.28613 290.0 0.003448 296.32605 307.15073 313.0 0.003195 296.33795 322.72473 342.0 0.002924 296.34995 341.40967 350.0 0.002857 296.36188 342.80597 319.0 0.003135 296.37393 324.91367 309.0 0.003236 296.38605 308.47714 286.0 0.003497 296.39825 300.81805 276.0 0.00362 296.41058 298.45880 285.0 0.00351 296.42282 297.74203 292.0 0.003425 296.43521 297.41318 291.0 0.003436 296.44763 297.20959 282.0 0.00355 296.46011 297.07062 290.0 0.003448 296.47269 296.97159 292.0 0.003425 296.48523 296.89874 283.0 0.00353 296.49792 296.84445 278.0 0.00360 296.51068 296.80356 280.0 . . . _pd_meas_number_of_points 5400 _pd_proc_number_of_points 5400 # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./