#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:28:22 +0300 (Thu, 26 Apr 2018) $
#$Revision: 473 $
#$URL: svn://172.16.1.111/rod/cif/2/30/00/2300002.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_2300002
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        R060054
_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 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            R060054.rod
_rod_data_source.block           3500000
_rod_database.code               2300002
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
123.0269 0.0000000E+00
123.5090 1.079895
123.9911 2.027283
124.4732 3.021301
124.9554 2.901978
125.4375 1.097473
125.9196 0.2162480
126.4017 0.9331670
126.8838 0.8596190
127.3659 0.2439580
127.8481 1.441345
128.3302 2.821533
128.8123 4.217224
129.2944 5.410034
129.7765 6.298523
130.2586 7.143799
130.7408 8.599060
131.2229 10.79614
131.7050 12.26355
132.1871 11.49384
132.6692 9.258118
133.1513 8.504272
133.6335 10.50690
134.1156 14.03027
134.5977 17.73669
135.0798 21.61816
135.5619 25.46100
136.0440 28.89325
136.5262 31.80188
137.0083 35.18207
137.4904 39.26331
137.9725 43.93243
138.4546 49.48065
138.9367 55.99188
139.4189 62.63739
139.9010 67.63361
140.3831 69.35199
140.8652 72.26355
141.3473 77.19037
141.8294 83.32703
142.3116 89.90137
142.7937 96.57532
143.2758 103.3534
143.7579 110.5092
144.2400 118.5638
144.7221 126.4091
145.2043 133.6761
145.6864 140.6592
146.1685 147.7221
146.6506 155.1141
147.1327 162.8631
147.6148 171.3956
148.0970 181.7902
148.5791 191.7829
149.0612 199.7869
149.5433 206.1980
150.0254 213.3527
150.5075 223.2421
150.9896 235.7219
151.4718 247.2102
151.9539 256.5391
152.4360 265.4908
152.9181 276.0142
153.4002 288.3361
153.8823 300.9457
154.3645 312.2827
154.8466 322.9456
155.3287 333.8890
155.8108 345.7321
156.2929 358.0796
156.7750 370.0020
157.2572 381.2050
157.7393 392.5233
158.2214 404.8031
158.7035 417.5749
159.1856 429.7685
159.6677 440.6668
160.1499 450.2902
160.6320 459.3893
161.1141 467.8760
161.5962 475.7947
162.0783 483.4426
162.5604 490.6512
163.0426 496.8612
163.5247 501.5054
164.0068 504.3886
164.4889 506.5891
164.9710 507.9199
165.4531 508.8364
165.9353 509.6974
166.4174 510.4381
166.8995 510.6654
167.3816 509.9366
167.8637 508.3137
168.3458 505.2448
168.8280 499.8298
169.3101 493.8252
169.7922 488.8619
170.2743 484.8656
170.7564 481.0701
171.2385 476.1515
171.7207 469.5441
172.2028 462.2255
172.6849 452.2886
173.1670 441.0078
173.6491 430.5226
174.1312 421.7445
174.6133 413.9669
175.0955 405.4836
175.5776 395.5939
176.0597 386.6857
176.5418 379.8304
177.0239 374.1401
177.5060 367.6458
177.9882 359.5946
178.4703 351.3735
178.9524 344.2920
179.4345 338.0178
179.9166 331.7374
180.3987 325.7957
180.8809 320.3564
181.3630 314.5538
181.8451 308.0128
182.3272 301.1962
182.8093 294.3447
183.2914 287.4944
183.7736 281.0534
184.2557 275.6625
184.7378 271.5055
185.2199 267.0325
185.7020 261.4504
186.1841 255.6647
186.6663 250.0389
187.1484 244.6693
187.6305 239.7289
188.1126 235.5341
188.5947 232.4366
189.0768 229.2249
189.5590 225.9658
190.0411 222.4353
190.5232 218.3456
191.0053 213.6368
191.4874 208.6008
191.9695 203.7033
192.4517 198.7882
192.9338 194.3884
193.4159 190.9716
193.8980 187.7686
194.3801 184.0275
194.8622 179.4698
195.3443 174.4687
195.8265 169.8795
196.3086 166.4462
196.7907 162.5389
197.2728 157.5624
197.7549 152.2995
198.2370 147.7843
198.7192 144.4805
199.2013 141.7923
199.6834 138.1115
200.1655 132.7272
200.6476 127.4355
201.1297 122.7542
201.6119 118.3123
202.0940 113.4518
202.5761 107.8189
203.0582 101.8263
203.5403 96.63245
204.0224 92.43695
204.5046 88.39105
204.9867 84.22565
205.4688 79.99933
205.9509 75.77216
206.4330 71.46460
206.9151 67.36548
207.3973 64.06946
207.8794 61.90723
208.3615 59.62683
208.8436 56.34076
209.3257 52.23126
209.8078 48.26703
210.2900 44.71948
210.7721 41.62762
211.2542 39.08954
211.7363 37.28638
212.2184 35.34119
212.7005 32.11005
213.1827 27.57819
213.6648 24.11169
214.1469 23.68970
214.6290 23.78711
215.1111 21.86115
215.5932 17.39575
216.0754 12.92206
216.5575 11.81671
217.0396 14.85498
217.5217 16.09491
218.0038 12.09070
218.4859 6.975403
218.9680 3.133301
219.4502 1.060913
219.9323 0.2062380
220.4144 2.097229
220.8965 5.183533
221.3786 6.919861
221.8607 5.783569
222.3429 4.072998
222.8250 2.997864
223.3071 2.880615
223.7892 3.580139
224.2713 5.012390
224.7534 7.606750
225.2356 9.925720
225.7177 12.21265
226.1998 14.04926
226.6819 14.97473
227.1640 14.95459
227.6461 14.48334
228.1283 14.36017
228.6104 14.99707
229.0925 15.17206
229.5746 14.67438
230.0567 13.95044
230.5388 13.20416
231.0210 12.52643
231.5031 12.00818
231.9852 11.75464
232.4673 11.81262
232.9494 12.15344
233.4315 13.29553
233.9137 14.38171
234.3958 14.79700
234.8779 14.39050
235.3600 13.31580
235.8421 11.70410
236.3242 9.032837
236.8064 7.103882
237.2885 6.442871
237.7706 6.167847
238.2527 5.549072
238.7348 4.432373
239.2169 3.074463
239.6991 1.762817
240.1812 0.3905030
240.6633 0.5500490
241.1454 6.3842997E-02
241.6275 0.4995120
242.1096 1.345337
242.5918 5.791748
243.0739 10.76172
243.5560 13.77612
244.0381 14.63330
244.5202 15.62305
245.0023 16.80640
245.4845 18.30151
245.9666 20.31934
246.4487 22.90613
246.9308 25.66772
247.4129 28.26416
247.8950 30.71985
248.3772 33.05945
248.8593 34.76123
249.3414 36.60718
249.8235 39.82251
250.3056 44.67432
250.7877 49.39539
251.2699 52.06604
251.7520 53.30322
252.2341 55.08118
252.7162 58.21484
253.1983 61.89709
253.6804 64.84668
254.1626 66.85693
254.6447 69.27551
255.1268 73.48621
255.6089 78.73315
256.0910 83.78638
256.5731 88.26331
257.0552 92.47656
257.5374 96.95447
258.0195 101.8132
258.5016 106.3656
258.9837 109.9342
259.4658 113.0675
259.9479 116.3422
260.4301 119.7969
260.9122 123.6088
261.3943 128.2321
261.8764 133.9320
262.3585 139.3113
262.8406 142.9111
263.3228 146.2198
263.8049 150.7734
264.2870 157.2257
264.7691 164.1938
265.2512 169.6112
265.7333 173.1097
266.2155 176.9674
266.6976 182.6975
267.1797 188.6698
267.6618 193.5997
268.1439 197.1353
268.6260 200.2013
269.1082 203.8160
269.5903 208.0087
270.0724 212.6721
270.5545 218.2836
271.0366 224.0350
271.5187 229.4615
272.0009 234.4883
272.4830 239.3202
272.9651 244.3218
273.4472 249.5984
273.9293 254.2362
274.4114 257.4489
274.8936 260.6532
275.3757 264.4924
275.8578 268.9004
276.3399 273.4473
276.8220 277.7966
277.3041 281.9702
277.7863 286.0144
278.2684 290.6935
278.7505 294.4250
279.2326 296.3307
279.7147 296.8917
280.1968 297.2576
280.6790 298.4299
281.1611 300.4115
281.6432 301.4359
282.1253 300.3708
282.6074 299.2279
283.0895 299.1346
283.5717 299.4878
284.0538 299.0145
284.5359 296.8574
285.0180 293.1426
285.5001 288.6553
285.9822 282.8643
286.4644 276.7162
286.9465 270.0514
287.4286 263.3339
287.9107 257.2380
288.3928 252.1674
288.8749 247.8906
289.3571 243.4153
289.8392 238.7571
290.3213 233.7494
290.8034 227.7590
291.2855 221.5720
291.7676 216.1670
292.2498 212.0466
292.7319 208.8599
293.2140 205.7465
293.6961 203.6219
294.1782 200.1121
294.6603 193.1757
295.1425 185.7950
295.6246 180.9590
296.1067 179.5286
296.5888 179.7271
297.0709 178.3848
297.5530 174.1520
298.0351 170.7820
298.5172 168.0295
298.9994 166.1539
299.4815 165.6508
299.9636 166.4584
300.4457 167.7343
300.9278 168.4933
301.4099 168.6666
301.8921 168.5074
302.3742 167.3522
302.8563 166.4971
303.3384 166.8038
303.8205 168.1317
304.3026 169.6144
304.7848 170.3323
305.2669 170.1051
305.7490 171.2224
306.2311 175.4132
306.7132 179.1315
307.1953 180.8500
307.6775 181.1283
308.1596 181.1975
308.6417 181.8162
309.1238 183.0475
309.6059 185.5883
310.0880 190.7043
310.5702 195.8208
311.0523 200.8627
311.5344 205.5260
312.0165 209.5066
312.4986 212.6495
312.9807 215.0009
313.4629 216.7336
313.9450 216.4036
314.4271 217.3524
314.9092 220.5334
315.3913 224.6810
315.8734 228.6052
316.3556 231.8938
316.8377 234.8519
317.3198 238.0471
317.8019 241.6735
318.2840 245.1641
318.7661 249.0098
319.2483 252.4033
319.7304 254.3564
320.2125 254.9614
320.6946 255.5032
321.1767 257.5383
321.6588 261.5255
322.1410 265.2794
322.6231 269.2551
323.1052 272.6573
323.5873 274.9741
324.0694 276.3578
324.5515 277.3042
325.0337 278.2417
325.5158 279.1688
325.9979 279.6797
326.4800 278.9958
326.9621 278.7397
327.4442 279.3699
327.9264 280.7059
328.4085 282.5433
328.8906 284.8219
329.3727 287.2814
329.8548 288.8331
330.3369 288.8898
330.8191 288.6816
331.3012 287.8398
331.7833 287.0248
332.2654 287.0562
332.7475 288.2002
333.2296 289.8054
333.7118 290.7421
334.1939 291.2799
334.6760 290.4607
335.1581 286.4346
335.6402 282.5822
336.1223 281.9127
336.6045 284.4070
337.0866 287.1327
337.5687 286.5621
338.0508 281.7858
338.5329 278.0284
339.0150 273.8942
339.4972 272.0348
339.9793 276.5856
340.4614 284.6787
340.9435 289.0920
341.4256 283.5116
341.9077 269.0294
342.3898 259.1960
342.8719 257.8191
343.3541 257.0525
343.8362 255.5142
344.3183 253.5200
344.8004 251.8595
345.2825 250.9856
345.7646 250.1656
346.2468 247.2836
346.7289 240.6963
347.2110 235.0913
347.6931 231.2479
348.1752 228.3453
348.6573 226.1017
349.1395 224.3070
349.6216 222.2504
350.1037 218.5868
350.5858 212.5474
351.0679 207.9923
351.5500 206.7754
352.0322 205.7197
352.5143 203.3617
352.9964 199.7753
353.4785 195.8080
353.9606 192.0836
354.4427 188.6071
354.9249 185.2775
355.4070 182.5779
355.8891 179.3927
356.3712 174.6169
356.8533 169.2777
357.3354 165.1766
357.8176 163.5612
358.2997 163.1177
358.7818 160.4086
359.2639 154.2611
359.7460 148.7399
360.2281 145.4912
360.7103 143.1149
361.1924 140.2327
361.6745 136.4825
362.1566 132.9907
362.6387 131.5795
363.1208 132.4926
363.6030 132.2874
364.0851 129.8245
364.5672 126.3060
365.0493 122.2759
365.5314 117.8943
366.0135 113.5684
366.4957 109.5999
366.9778 106.0400
367.4599 102.7847
367.9420 99.33057
368.4241 97.07751
368.9063 97.61804
369.3884 99.63989
369.8705 100.9152
370.3526 100.4039
370.8347 98.98291
371.3168 97.89990
371.7990 97.22888
372.2811 96.39734
372.7632 95.12659
373.2453 93.60828
373.7274 91.99609
374.2095 90.19592
374.6917 88.43933
375.1738 87.20850
375.6559 86.29932
376.1380 84.52563
376.6201 81.00488
377.1022 77.45813
377.5844 76.18970
378.0665 76.89575
378.5486 76.72278
379.0307 73.96936
379.5128 70.01990
379.9949 66.83972
380.4771 64.56653
380.9592 62.86047
381.4413 61.47620
381.9234 60.52063
382.4055 60.25598
382.8876 61.78003
383.3698 63.00256
383.8519 62.51062
384.3340 60.52625
384.8161 57.69507
385.2982 53.96143
385.7803 50.04187
386.2624 47.79846
386.7445 47.65051
387.2267 47.42053
387.7088 46.42358
388.1909 45.04956
388.6730 43.71069
389.1551 42.48376
389.6372 41.61047
390.1194 41.48706
390.6015 42.31152
391.0836 42.38550
391.5657 41.00024
392.0478 39.49146
392.5299 38.69824
393.0121 38.51343
393.4942 38.31409
393.9763 37.63599
394.4584 36.69421
394.9405 36.65039
395.4226 37.30591
395.9048 39.01843
396.3869 43.27686
396.8690 48.05420
397.3511 50.68848
397.8332 50.39954
398.3153 48.81616
398.7975 48.41052
399.2796 49.61438
399.7617 50.96472
400.2438 52.52051
400.7259 54.15552
401.2080 56.29089
401.6902 58.54358
402.1723 59.73022
402.6544 58.72888
403.1365 55.79041
403.6186 54.03882
404.1007 54.60413
404.5829 55.08899
405.0650 55.10864
405.5471 54.80591
406.0292 54.42053
406.5113 54.04285
406.9934 53.47632
407.4756 52.38733
407.9577 50.78540
408.4398 48.59167
408.9219 45.45605
409.4040 41.98340
409.8861 38.54968
410.3683 35.09998
410.8504 31.23303
411.3325 26.03296
411.8146 19.88757
412.2967 16.20593
412.7788 16.50476
413.2610 16.68628
413.7431 14.76147
414.2252 11.69788
414.7073 8.779785
415.1894 6.408081
415.6715 4.376709
416.1537 2.460571
416.6358 0.6657710
417.1179 1.120117
417.6000 2.952515
418.0821 4.782715
418.5642 6.597900
419.0464 8.396484
419.5285 10.14636
420.0106 12.29565
420.4927 14.31616
420.9748 14.82312
421.4569 13.45801
421.9391 11.67517
422.4212 10.10205
422.9033 8.974121
423.3854 9.055786
423.8675 11.35645
424.3496 14.00537
424.8318 15.92676
425.3139 17.16272
425.7960 17.76416
426.2781 17.65039
426.7602 17.09644
427.2423 16.60730
427.7245 16.22876
428.2066 15.76477
428.6887 14.88330
429.1708 14.07495
429.6529 14.08459
430.1350 14.89209
430.6172 15.52002
431.0992 15.03479
431.5814 13.41541
432.0635 12.42590
432.5456 12.77747
433.0277 12.83044
433.5098 12.00269
433.9919 10.55054
434.4741 8.838257
434.9562 7.018555
435.4383 5.209106
435.9204 3.649292
436.4025 2.371338
436.8846 1.294678
437.3668 0.8488770
437.8489 0.2238770
438.3310 1.148804
438.8131 3.203491
439.2952 5.439087
439.7773 7.375488
440.2595 9.108154
440.7416 11.75427
441.2237 16.76746
441.7058 20.50232
442.1879 20.49719
442.6700 19.52808
443.1522 21.07568
443.6343 26.34229
444.1164 32.62378
444.5985 36.13000
445.0806 36.54419
445.5627 38.18945
446.0449 42.26831
446.5270 47.14307
447.0091 51.93066
447.4912 56.58923
447.9733 61.09656
448.4554 65.00574
448.9376 68.94775
449.4197 74.23059
449.9018 81.01123
450.3839 87.92773
450.8660 93.95105
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