#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:49:07 +0300 (Thu, 24 May 2018) $
#$Revision: 797 $
#$URL: svn://172.16.1.111/rod/cif/2/30/00/2300007.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300007
loop_
_publ_author_name
'Gualtieri, A. F.'
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality:
 Baveno, Novara, Italy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_compound_source        R100169
_chemical_formula_sum            'Al1.02 Ca0.02 Na0.98 O8 Si2.98'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                94.2451
_cell_angle_beta                 116.600
_cell_angle_gamma                87.800
_cell_length_a                   8.14588
_cell_length_b                   12.7973
_cell_length_c                   7.15775
_cell_volume                     665.342
_exptl_crystal_density_diffrn    2.621
_cod_original_formula_sum        '(Na.98 Ca.02) (Si2.98 Al1.02) O8'
_cod_database_code               9009663
_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            R100169.rod
_rod_data_source.block           3500000
_rod_database.code               2300007
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 9009663 COD http://www.crystallography.net/cod/9009663.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
137.8005 0.0000000E+00
138.2826 7.489166
138.7648 10.34327
139.2469 3.087227
139.7290 2.940048
140.2111 3.698441
140.6932 0.6107940
141.1753 9.135406
141.6575 21.20950
142.1396 37.60147
142.6217 55.18787
143.1038 73.05330
143.5859 91.27203
144.0681 110.9254
144.5502 133.4667
145.0323 156.1790
145.5144 176.5580
145.9965 194.2373
146.4786 209.6128
146.9608 221.4493
147.4429 228.4471
147.9250 238.3327
148.4071 250.7369
148.8892 266.1649
149.3713 284.9449
149.8535 306.7064
150.3356 332.4937
150.8177 363.0400
151.2998 400.3173
151.7819 437.9477
152.2640 475.1365
152.7462 512.8781
153.2283 552.1830
153.7104 592.9185
154.1925 635.3911
154.6746 679.6065
155.1567 725.2374
155.6389 772.0636
156.1210 819.9247
156.6031 869.1263
157.0852 920.9185
157.5673 975.9570
158.0495 1033.099
158.5316 1092.917
159.0137 1160.082
159.4958 1222.780
159.9779 1280.240
160.4600 1331.696
160.9422 1374.651
161.4243 1412.054
161.9064 1438.369
162.3885 1450.011
162.8706 1448.189
163.3527 1429.243
163.8349 1386.415
164.3170 1322.949
164.7991 1254.373
165.2812 1181.783
165.7633 1110.038
166.2454 1043.431
166.7276 980.6232
167.2097 925.7355
167.6918 880.8734
168.1739 846.1280
168.6560 818.7239
169.1381 799.1425
169.6203 785.0904
170.1024 766.7728
170.5845 750.0538
171.0666 735.7042
171.5487 721.8887
172.0309 708.6007
172.5130 694.6458
172.9951 677.3773
173.4772 659.1875
173.9593 643.7722
174.4414 633.7325
174.9236 626.5068
175.4057 618.6793
175.8878 610.0767
176.3699 604.4907
176.8520 606.6907
177.3341 614.1764
177.8163 621.6024
178.2984 625.7137
178.7805 628.6616
179.2626 633.6636
179.7447 640.8547
180.2268 650.0740
180.7090 660.6100
181.1911 672.3352
181.6732 684.9087
182.1553 699.2354
182.6374 713.8607
183.1195 725.7956
183.6017 735.6113
184.0838 743.3005
184.5659 749.1782
185.0480 752.6239
185.5301 753.0272
186.0123 750.7705
186.4944 744.7863
186.9765 731.4926
187.4586 710.2774
187.9407 684.5972
188.4228 658.5314
188.9050 632.1381
189.3871 604.6355
189.8692 575.0612
190.3513 544.0980
190.8334 514.1064
191.3155 485.1042
191.7977 457.7871
192.2798 433.4221
192.7619 411.9925
193.2440 392.4320
193.7261 373.7464
194.2082 356.1317
194.6904 341.0561
195.1725 328.7800
195.6546 317.7093
196.1367 308.2156
196.6188 300.3074
197.1009 293.4129
197.5831 287.0564
198.0652 281.2977
198.5473 277.0911
199.0294 274.3900
199.5115 273.1662
199.9937 273.2965
200.4758 274.6723
200.9579 277.7623
201.4400 283.1749
201.9221 291.0504
202.4042 298.8853
202.8864 306.0729
203.3685 313.5805
203.8506 323.9167
204.3327 337.3188
204.8148 352.0715
205.2969 367.6512
205.7791 384.3003
206.2612 400.1511
206.7433 415.4624
207.2254 429.6515
207.7075 441.6441
208.1896 452.0432
208.6718 458.6143
209.1539 461.0039
209.6360 460.0074
210.1181 450.7603
210.6002 432.0959
211.0823 405.6239
211.5645 374.9433
212.0466 338.5017
212.5287 301.2397
213.0108 265.5013
213.4929 230.8841
213.9750 198.3530
214.4572 167.2710
214.9393 138.6228
215.4214 114.7059
215.9035 96.34055
216.3856 80.83569
216.8678 67.19519
217.3499 55.30267
217.8320 45.05359
218.3141 36.81906
218.7962 30.15515
219.2783 23.83298
219.7605 17.86691
220.2426 12.28558
220.7247 7.165375
221.2068 2.561798
221.6889 1.718597
222.1710 5.630432
222.6532 9.223785
223.1353 12.54547
223.6174 15.70932
224.0995 18.46176
224.5816 20.64969
225.0637 22.16891
225.5459 23.44012
226.0280 24.51773
226.5101 25.34949
226.9922 25.63684
227.4743 24.87012
227.9564 24.36221
228.4386 24.94000
228.9207 27.52866
229.4028 28.97211
229.8849 29.22818
230.3670 28.32843
230.8492 26.15192
231.3313 21.82581
231.8134 17.57986
232.2955 14.52060
232.7776 13.64117
233.2597 11.68298
233.7419 8.141296
234.2240 3.624115
234.7061 0.1034850
235.1882 2.409363
235.6703 4.892181
236.1524 8.277679
236.6346 12.85474
237.1167 17.75272
237.5988 23.46143
238.0809 29.32785
238.5630 33.76788
239.0451 35.72791
239.5273 37.77014
240.0094 40.73199
240.4915 44.20959
240.9736 49.84439
241.4557 58.74622
241.9378 69.32391
242.4200 78.14798
242.9021 84.20013
243.3842 90.22437
243.8663 97.12561
244.3484 104.7731
244.8306 113.7128
245.3127 123.8097
245.7948 135.1768
246.2769 148.1399
246.7590 163.1931
247.2411 178.7437
247.7233 194.1085
248.2054 208.9042
248.6875 225.1669
249.1696 243.6481
249.6517 262.9370
250.1338 280.8932
250.6160 298.3271
251.0981 313.1477
251.5802 325.5337
252.0623 336.8465
252.5444 339.0143
253.0265 330.2142
253.5087 313.7662
253.9908 294.0600
254.4729 269.7501
254.9550 244.5597
255.4371 218.2653
255.9192 190.2205
256.4014 168.2557
256.8835 153.4308
257.3656 143.6414
257.8477 135.9444
258.3298 129.9510
258.8120 126.9324
259.2941 127.4553
259.7762 131.6649
260.2583 137.3627
260.7404 145.2486
261.2225 153.8013
261.7047 161.1500
262.1868 165.9081
262.6689 173.1979
263.1510 184.7361
263.6331 200.2944
264.1152 215.5671
264.5974 230.3091
265.0795 244.9940
265.5616 259.2290
266.0437 272.3959
266.5258 288.0756
267.0079 307.9089
267.4901 331.3236
267.9722 351.7947
268.4543 369.7260
268.9364 384.3851
269.4185 395.0117
269.9006 401.2138
270.3828 405.1276
270.8649 406.9929
271.3470 406.8387
271.8291 404.5458
272.3112 399.5042
272.7933 393.7831
273.2755 388.7344
273.7576 384.3210
274.2397 380.4256
274.7218 376.5488
275.2039 373.4733
275.6860 373.6446
276.1682 377.2664
276.6503 383.3615
277.1324 391.4020
277.6145 401.3085
278.0966 413.3891
278.5787 427.8030
279.0609 444.2045
279.5430 461.6101
280.0251 479.6023
280.5072 500.3986
280.9893 526.0325
281.4715 556.2679
281.9536 586.5946
282.4357 616.2661
282.9178 647.1875
283.3999 682.2357
283.8820 721.4191
284.3642 764.6020
284.8463 811.9293
285.3284 863.5970
285.8105 918.7620
286.2926 977.9550
286.7747 1039.360
287.2569 1102.183
287.7390 1166.302
288.2211 1227.693
288.7032 1287.767
289.1853 1344.318
289.6674 1389.973
290.1496 1425.616
290.6317 1446.273
291.1138 1447.743
291.5959 1429.947
292.0780 1392.134
292.5602 1330.710
293.0423 1250.180
293.5244 1157.560
294.0065 1052.756
294.4886 947.3170
294.9707 848.4827
295.4529 756.0461
295.9350 671.3169
296.4171 593.6070
296.8992 523.3888
297.3813 463.0584
297.8634 412.6569
298.3456 368.9400
298.8277 331.2849
299.3098 298.8694
299.7919 270.3957
300.2740 246.1638
300.7561 225.1593
301.2383 207.1431
301.7204 191.7751
302.2025 178.7997
302.6846 168.3353
303.1667 160.0243
303.6488 153.2203
304.1310 147.8596
304.6131 143.6601
305.0952 141.0370
305.5773 139.5834
306.0594 138.2325
306.5415 136.3962
307.0237 134.2849
307.5058 131.6404
307.9879 128.2890
308.4700 126.0833
308.9521 127.5882
309.4343 131.0100
309.9164 133.1634
310.3985 132.4063
310.8806 130.1693
311.3627 127.2859
311.8448 123.7379
312.3270 120.1765
312.8091 116.9732
313.2912 113.8543
313.7733 110.4026
314.2554 106.8014
314.7375 102.9564
315.2197 98.51218
315.7018 93.54083
316.1839 89.24960
316.6660 86.20001
317.1481 83.95038
317.6302 82.17578
318.1124 80.57022
318.5945 79.83475
319.0766 80.16357
319.5587 81.55594
320.0408 83.96591
320.5229 88.05838
321.0051 92.62344
321.4872 96.96643
321.9693 100.6460
322.4514 104.7466
322.9335 108.5047
323.4156 112.8781
323.8978 119.7377
324.3799 132.1395
324.8620 144.7331
325.3441 155.3532
325.8262 162.6560
326.3083 171.4257
326.7905 184.0625
327.2726 197.7472
327.7547 208.8486
328.2368 218.5157
328.7189 224.3939
329.2010 226.3414
329.6832 224.4787
330.1653 217.3783
330.6474 202.9340
331.1295 184.7821
331.6116 165.4203
332.0938 142.8694
332.5759 122.1537
333.0580 104.0366
333.5401 88.28448
334.0222 74.45462
334.5043 62.60394
334.9865 52.41846
335.4686 43.59842
335.9507 36.05295
336.4328 30.20999
336.9149 26.64362
337.3970 24.44803
337.8792 21.09952
338.3613 15.83380
338.8434 11.42932
339.3255 9.542450
339.8076 10.65903
340.2898 10.35315
340.7719 8.160034
341.2540 5.350372
341.7361 3.784027
342.2182 3.593506
342.7003 3.705383
343.1825 3.899231
343.6646 4.121521
344.1467 3.905701
344.6288 3.154236
345.1109 2.433350
345.5930 2.468658
346.0752 3.167450
346.5573 3.533020
347.0394 3.126831
347.5215 2.402130
348.0036 2.355103
348.4857 2.978241
348.9679 3.919525
349.4500 5.458160
349.9321 7.147186
350.4142 7.563599
350.8963 6.237610
351.3784 4.248962
351.8606 2.702850
352.3427 1.627808
352.8248 1.099609
353.3069 1.997101
353.7890 3.160583
354.2711 2.668427
354.7533 0.1922910
355.2354 2.218231
355.7175 2.530884
356.1996 1.584778
356.6817 0.8435670
357.1638 1.186279
357.6460 1.774780
358.1281 1.960876
358.6102 1.765137
359.0923 1.573212
359.5744 1.226654
360.0565 1.155609
360.5387 1.870117
361.0208 4.830872
361.5029 6.955444
361.9850 6.032257
362.4671 3.020966
362.9492 0.8785100
363.4314 1.452118
363.9135 2.571411
364.3956 2.940308
364.8777 1.817291
365.3598 1.298676
365.8419 2.546387
366.3241 4.501923
366.8062 5.569214
367.2883 4.466614
367.7704 3.478760
368.2526 3.325684
368.7347 4.222412
369.2168 4.819794
369.6989 5.492371
370.1810 5.624298
370.6631 4.604462
371.1453 0.7206120
371.6274 1.732880
372.1095 1.718811
372.5916 0.3138120
373.0737 1.438507
373.5558 1.519684
374.0380 0.9096070
374.5201 0.3830260
375.0022 2.751831
375.4843 4.407898
375.9664 5.231110
376.4485 5.477905
376.9307 5.297150
377.4128 4.378937
377.8949 3.896332
378.3770 4.660126
378.8591 6.624512
379.3412 7.797333
379.8234 7.934662
380.3055 7.893768
380.7876 8.813721
381.2697 10.63077
381.7518 12.09488
382.2339 12.79343
382.7161 13.04108
383.1982 13.46719
383.6803 14.07901
384.1624 14.96579
384.6445 16.10229
385.1266 17.56143
385.6088 19.63727
386.0909 22.51233
386.5730 25.55560
387.0551 27.81332
387.5372 29.56421
388.0193 31.65717
388.5015 34.57776
388.9836 38.01822
389.4657 41.69171
389.9478 45.58252
390.4299 49.65875
390.9120 53.71606
391.3942 58.01205
391.8763 62.80994
392.3584 68.57028
392.8405 74.50647
393.3226 80.12057
393.8047 85.52917
394.2869 91.26401
394.7690 97.34619
395.2511 103.9471
395.7332 111.3136
396.2154 120.1257
396.6975 128.3282
397.1796 135.0575
397.6617 141.0584
398.1438 147.5535
398.6259 155.5625
399.1081 163.3069
399.5902 170.0211
400.0723 175.4330
400.5544 181.7206
401.0365 188.6569
401.5186 196.6639
402.0008 206.0039
402.4829 216.9813
402.9650 228.7383
403.4471 240.9677
403.9292 253.9770
404.4113 268.8379
404.8935 286.1491
405.3756 304.0761
405.8577 322.2925
406.3398 341.0137
406.8219 357.6934
407.3040 372.9357
407.7862 385.0163
408.2683 393.1098
408.7504 397.3817
409.2325 392.2937
409.7146 373.5752
410.1967 344.7290
410.6789 314.2098
411.1610 281.8748
411.6431 252.3206
412.1252 229.6693
412.6073 213.0139
413.0894 200.3232
413.5716 191.8359
414.0537 186.8696
414.5358 185.6387
415.0179 187.4272
415.5000 190.0952
415.9821 194.8868
416.4643 198.6917
416.9464 198.7057
417.4285 194.7325
417.9106 186.1376
418.3927 170.0719
418.8748 149.7326
419.3570 129.4265
419.8391 109.0475
420.3212 90.77063
420.8033 75.21857
421.2854 62.17249
421.7675 50.97958
422.2497 42.03531
422.7318 34.62836
423.2139 28.42093
423.6960 23.39133
424.1781 19.15594
424.6602 16.31552
425.1424 14.32010
425.6245 12.17749
426.1066 9.515350
426.5887 6.995270
427.0709 4.704193
427.5530 2.635406
428.0351 1.240356
428.5172 0.9472960
428.9993 1.078430
429.4814 0.8901980
429.9636 0.1174620
430.4457 0.7362980
430.9278 1.601593
431.4099 2.407837
431.8920 3.005829
432.3741 3.299500
432.8563 3.754791
433.3384 5.063171
433.8205 6.968994
434.3026 7.242645
434.7847 5.718567
435.2668 4.004974
435.7490 3.954163
436.2311 5.068756
436.7132 5.705963
437.1953 5.404358
437.6774 4.562531
438.1595 3.460083
438.6417 2.163940
439.1238 1.019409
439.6059 0.4894710
440.0880 0.1179200
440.5701 0.6556090
441.0522 1.966156
441.5344 3.224792
442.0165 3.695007
442.4986 4.014374
442.9807 4.961700
443.4628 7.560883
443.9449 10.07614
444.4271 11.62250
444.9092 12.39758
445.3913 13.58575
445.8734 15.79321
446.3555 18.20175
446.8376 20.40195
447.3198 22.26776
447.8019 24.10471
448.2840 25.54367
448.7661 27.09317
449.2482 29.49030
449.7303 33.08060
450.2125 36.89172
450.6946 40.71600
451.1767 44.59677
451.6588 48.79263
452.1409 53.23511
452.6230 58.23492
453.1052 64.24677
453.5873 71.45709
454.0694 77.76083
454.5515 82.68665
455.0337 87.26047
455.5158 93.01395
455.9979 99.95407
456.4800 107.4219
456.9621 115.6033
457.4442 124.0546
457.9264 131.3497
458.4085 137.5253
458.8906 144.5345
459.3727 153.5820
459.8548 164.5536
460.3369 177.0247
460.8191 190.9478
461.3012 206.6172
461.7833 223.6797
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