#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:20:57 +0300 (Thu, 24 May 2018) $
#$Revision: 662 $
#$URL: svn://172.16.1.111/rod/cif/2/30/00/2300004.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_2300004
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        R050253
_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            R050253.rod
_rod_data_source.block           3500000
_rod_database.code               2300004
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
156.7627 0.0000000E+00
157.2449 1.622314
157.7270 0.3685300
158.2091 15.65198
158.6912 44.69202
159.1733 82.13831
159.6554 124.4037
160.1376 177.0474
160.6197 227.1188
161.1018 272.0320
161.5839 311.9790
162.0660 340.2224
162.5481 355.2448
163.0303 356.8848
163.5124 344.9846
163.9945 310.1594
164.4766 268.8154
164.9587 226.7246
165.4408 183.1819
165.9230 147.1692
166.4051 120.4144
166.8872 103.7378
167.3693 98.47266
167.8514 108.5396
168.3335 127.8065
168.8157 153.5073
169.2978 186.5491
169.7799 220.2384
170.2620 254.4501
170.7441 286.2156
171.2262 309.3229
171.7084 317.0311
172.1905 316.5789
172.6726 313.8722
173.1547 308.8842
173.6368 305.9611
174.1189 306.6040
174.6011 311.4373
175.0832 322.8193
175.5653 343.6453
176.0474 370.8506
176.5295 400.3774
177.0116 431.0045
177.4938 465.3918
177.9759 507.6511
178.4580 556.8069
178.9401 607.6873
179.4222 657.0566
179.9043 706.4287
180.3865 758.5771
180.8686 815.4753
181.3507 873.1309
181.8328 926.4915
182.3149 975.6516
182.7970 1020.938
183.2792 1064.954
183.7613 1105.827
184.2434 1138.474
184.7255 1163.249
185.2076 1178.090
185.6897 1179.492
186.1718 1167.698
186.6540 1146.117
187.1361 1115.761
187.6182 1077.123
188.1003 1032.547
188.5824 981.9370
189.0645 928.4174
189.5467 876.1232
190.0288 823.1544
190.5109 772.8171
190.9930 726.8872
191.4751 684.5323
191.9572 645.5604
192.4394 609.9398
192.9215 578.0488
193.4036 552.5255
193.8857 533.0695
194.3678 515.6807
194.8499 498.9828
195.3321 483.9851
195.8142 470.9258
196.2963 459.6868
196.7784 450.7777
197.2605 445.3053
197.7426 443.4716
198.2248 444.8601
198.7069 449.8810
199.1890 458.6186
199.6711 468.7946
200.1532 479.4337
200.6353 491.0656
201.1175 506.3850
201.5996 525.1105
202.0817 548.2238
202.5638 576.7487
203.0459 610.5048
203.5280 648.8979
204.0102 691.7308
204.4923 739.0429
204.9744 792.0375
205.4565 851.9830
205.9386 914.2501
206.4207 976.1226
206.9029 1037.967
207.3850 1095.553
207.8671 1152.238
208.3492 1205.505
208.8313 1232.971
209.3134 1234.018
209.7956 1210.872
210.2777 1162.766
210.7598 1086.376
211.2419 998.6604
211.7240 899.0453
212.2061 788.8295
212.6883 683.4986
213.1704 581.7036
213.6525 486.6414
214.1346 402.4889
214.6167 331.2501
215.0988 269.3132
215.5810 216.7528
216.0631 173.6301
216.5452 135.6678
217.0273 103.0898
217.5094 75.10797
217.9915 51.66174
218.4737 33.17780
218.9558 17.36694
219.4379 4.551880
219.9200 5.550781
220.4021 14.68744
220.8842 22.83240
221.3664 29.90588
221.8485 35.60626
222.3306 39.88702
222.8127 43.19006
223.2948 45.40259
223.7769 46.63806
224.2591 46.96844
224.7412 46.39227
225.2233 44.98187
225.7054 42.64819
226.1875 38.58832
226.6696 35.37292
227.1518 33.71631
227.6339 33.53375
228.1160 32.32385
228.5981 29.70325
229.0802 26.52087
229.5623 23.56567
230.0445 21.55908
230.5266 18.25409
231.0087 12.98352
231.4908 5.893311
231.9729 0.8479610
232.4550 7.185608
232.9372 13.22595
233.4193 18.85846
233.9014 23.31439
234.3835 28.97260
234.8656 36.53882
235.3477 45.76257
235.8299 54.49994
236.3120 62.87787
236.7941 70.68280
237.2762 77.59619
237.7583 82.72107
238.2404 88.81262
238.7226 96.43103
239.2047 105.4136
239.6868 114.0916
240.1689 122.0285
240.6510 130.2615
241.1331 139.5672
241.6153 150.4982
242.0974 161.2504
242.5795 171.1241
243.0616 180.5305
243.5437 191.7974
244.0258 205.2723
244.5080 220.1981
244.9901 236.0054
245.4722 252.0771
245.9543 270.3864
246.4364 291.5012
246.9185 314.9846
247.4007 338.9034
247.8828 362.4473
248.3649 387.3321
248.8470 414.4125
249.3291 444.8614
249.8112 475.6207
250.2934 509.1005
250.7755 542.5775
251.2576 566.7581
251.7397 580.9229
252.2218 586.6357
252.7039 584.2665
253.1861 572.6672
253.6682 555.5017
254.1503 530.8580
254.6324 501.1199
255.1145 472.9454
255.5966 445.3913
256.0788 421.1024
256.5609 401.5840
257.0430 387.0746
257.5251 376.3536
258.0072 369.8490
258.4893 366.9388
258.9715 366.0883
259.4536 367.1746
259.9357 370.5835
260.4178 376.6136
260.8999 385.4932
261.3820 395.9061
261.8642 407.9486
262.3463 421.4333
262.8284 436.0118
263.3105 450.8412
263.7926 468.6159
264.2747 490.8576
264.7569 518.6165
265.2390 545.1879
265.7211 570.1389
266.2032 594.6389
266.6853 621.2867
267.1674 650.8768
267.6496 679.9075
268.1317 707.2845
268.6138 733.5046
269.0959 755.8480
269.5780 774.3517
270.0602 788.9587
270.5423 798.8655
271.0244 803.3528
271.5065 805.8339
271.9886 806.5156
272.4707 805.5453
272.9529 805.9578
273.4350 807.6832
273.9171 810.6518
274.3992 814.7134
274.8813 819.6086
275.3634 827.0142
275.8456 837.4888
276.3277 850.8147
276.8098 865.6024
277.2919 881.5172
277.7740 899.2071
278.2561 919.4340
278.7382 942.1573
279.2203 967.3422
279.7025 994.6302
280.1846 1024.432
280.6667 1059.299
281.1488 1099.548
281.6309 1143.767
282.1130 1189.950
282.5952 1238.105
283.0773 1293.399
283.5594 1356.530
284.0415 1427.749
284.5236 1505.894
285.0057 1591.149
285.4879 1683.491
285.9700 1784.384
286.4521 1893.436
286.9342 2006.551
287.4163 2125.367
287.8984 2244.684
288.3806 2357.583
288.8627 2464.629
289.3448 2554.363
289.8269 2625.807
290.3090 2676.399
290.7911 2692.076
291.2733 2672.881
291.7554 2617.139
292.2375 2516.494
292.7196 2372.910
293.2017 2210.745
293.6838 2029.713
294.1660 1837.508
294.6481 1655.386
295.1302 1484.925
295.6123 1326.751
296.0944 1181.028
296.5765 1048.816
297.0587 932.2347
297.5408 833.4119
298.0229 749.0284
298.5050 675.1448
298.9871 611.4213
299.4692 554.7670
299.9514 504.4222
300.4335 459.5616
300.9156 420.3146
301.3977 387.3027
301.8798 358.8391
302.3619 333.3381
302.8441 310.5905
303.3262 290.5826
303.8083 273.3928
304.2904 258.8386
304.7725 245.8195
305.2546 234.0408
305.7368 224.0280
306.2189 217.2179
306.7010 213.0475
307.1831 209.1936
307.6652 203.7018
308.1473 197.9474
308.6295 193.4380
309.1116 190.4956
309.5937 188.9543
310.0758 189.4014
310.5579 191.2205
311.0400 192.9473
311.5222 193.4383
312.0043 193.6586
312.4864 194.2642
312.9685 195.3334
313.4506 196.8541
313.9327 199.9409
314.4149 203.3476
314.8970 205.1926
315.3791 202.1612
315.8612 199.3107
316.3433 199.7379
316.8254 203.6478
317.3076 208.3299
317.7897 212.8009
318.2718 217.4207
318.7539 222.6095
319.2360 227.7186
319.7181 234.2784
320.2003 242.8869
320.6824 253.4784
321.1645 265.3653
321.6466 277.2285
322.1287 290.7870
322.6108 307.1978
323.0930 326.8217
323.5751 349.4436
324.0572 375.4780
324.5393 404.4777
325.0214 435.6793
325.5035 471.5310
325.9857 507.5852
326.4678 542.1273
326.9499 576.7531
327.4320 606.9014
327.9141 636.0023
328.3962 660.0529
328.8784 671.5708
329.3605 671.4684
329.8426 657.9352
330.3247 628.6376
330.8068 579.3698
331.2889 528.4008
331.7711 472.2611
332.2532 416.2141
332.7353 366.3914
333.2174 323.5991
333.6995 285.0300
334.1816 250.3416
334.6638 219.3463
335.1459 193.5222
335.6280 174.5732
336.1101 158.9703
336.5922 143.9576
337.0743 128.7311
337.5565 116.0638
338.0386 106.6257
338.5207 99.95337
339.0028 93.72339
339.4849 87.83514
339.9670 82.57935
340.4492 77.74670
340.9313 73.18848
341.4134 71.14349
341.8955 72.71143
342.3776 75.63501
342.8597 74.92072
343.3419 70.14441
343.8240 65.36188
344.3061 62.31854
344.7882 60.99341
345.2703 61.12402
345.7524 63.04327
346.2346 65.23193
346.7167 65.55322
347.1988 64.17688
347.6809 62.80365
348.1630 62.21906
348.6451 61.99963
349.1273 61.31915
349.6094 60.18951
350.0915 57.91174
350.5736 52.89496
351.0557 46.17200
351.5378 40.58496
352.0200 37.23218
352.5021 34.80914
352.9842 31.53540
353.4663 27.53656
353.9484 23.61438
354.4305 20.23395
354.9127 17.27869
355.3948 14.57703
355.8769 12.14209
356.3590 9.910217
356.8411 7.610413
357.3232 5.465637
357.8054 3.930725
358.2875 4.048462
358.7696 4.323486
359.2517 3.335876
359.7338 0.9223630
360.2159 1.236572
360.6981 1.875671
361.1802 1.855652
361.6623 2.137207
362.1444 3.068481
362.6265 4.358093
363.1086 6.418396
363.5908 9.019470
364.0729 10.58813
364.5550 10.35107
365.0371 9.068604
365.5192 7.082031
366.0013 2.817200
366.4835 0.2199710
366.9656 0.6445920
367.4477 3.056152
367.9298 5.264587
368.4119 7.869629
368.8940 9.744751
369.3762 10.30701
369.8583 8.983276
370.3404 7.755737
370.8225 6.289246
371.3046 4.907410
371.7867 4.254517
372.2689 5.186279
372.7510 6.087952
373.2331 6.778992
373.7152 7.194214
374.1973 6.628052
374.6794 4.563232
375.1616 2.255432
375.6437 0.5457760
376.1258 0.6411130
376.6079 0.9459230
377.0900 6.7688003E-02
377.5721 1.903931
378.0543 3.168335
378.5364 3.889343
379.0185 3.608765
379.5006 1.674316
379.9827 1.961609
380.4648 4.570374
380.9470 5.947998
381.4291 6.772034
381.9112 7.922668
382.3933 9.366333
382.8754 10.81927
383.3575 12.17255
383.8397 13.45312
384.3218 14.55310
384.8039 15.46808
385.2860 16.63708
385.7681 18.28790
386.2502 20.48865
386.7324 23.56049
387.2145 28.00964
387.6966 32.62988
388.1787 35.66766
388.6608 37.55292
389.1429 39.84100
389.6251 43.19617
390.1072 47.53894
390.5893 52.89349
391.0714 59.33429
391.5535 66.18359
392.0356 72.85138
392.5178 79.58984
392.9999 86.87677
393.4820 94.32593
393.9641 102.8776
394.4462 113.4490
394.9283 125.8884
395.4105 138.1531
395.8926 148.9097
396.3747 159.5873
396.8568 171.2517
397.3389 185.4832
397.8210 198.8438
398.3032 211.6154
398.7853 223.1091
399.2674 231.5778
399.7495 235.8937
400.2316 237.9221
400.7137 237.8776
401.1959 235.0641
401.6780 232.5909
402.1601 229.9211
402.6422 227.9407
403.1243 227.5499
403.6064 228.5953
404.0885 231.5867
404.5706 236.6251
405.0528 243.7007
405.5349 253.0176
406.0170 265.4283
406.4991 277.9218
406.9812 289.1130
407.4633 299.2742
407.9455 306.0875
408.4276 309.6539
408.9097 309.3917
409.3918 303.2375
409.8739 291.1100
410.3560 278.0338
410.8382 264.3262
411.3203 251.3149
411.8024 244.0642
412.2845 242.7514
412.7666 245.1259
413.2487 249.5731
413.7309 256.0241
414.2130 264.3586
414.6951 275.3696
415.1772 287.2423
415.6593 300.2469
416.1414 313.0592
416.6236 319.5691
417.1057 317.7068
417.5878 306.9299
418.0699 284.8612
418.5520 249.3506
419.0341 211.6854
419.5163 175.4338
419.9984 141.4975
420.4805 112.0977
420.9626 87.53015
421.4447 67.15112
421.9268 51.87097
422.4090 41.29260
422.8911 31.66119
423.3732 21.19000
423.8553 11.87921
424.3374 4.685181
424.8195 0.2003170
425.3017 2.823181
425.7838 3.546387
426.2659 3.039673
426.7480 3.337463
427.2301 4.452942
427.7122 6.198181
428.1944 9.047607
428.6765 13.32996
429.1586 15.30688
429.6407 14.13226
430.1228 11.99847
430.6049 10.76086
431.0871 10.57562
431.5692 10.61664
432.0513 10.73749
432.5334 10.84436
433.0155 11.09784
433.4977 11.61670
433.9798 11.50580
434.4619 9.945251
434.9440 7.278870
435.4261 5.426025
435.9082 4.559875
436.3904 3.487671
436.8725 0.5844730
437.3546 3.857605
437.8367 8.559998
438.3188 12.65924
438.8009 16.89911
439.2831 22.27039
439.7652 28.74646
440.2473 35.93713
440.7294 44.71509
441.2115 53.60645
441.6936 60.69849
442.1758 64.98657
442.6579 69.86200
443.1400 77.29633
443.6221 86.53876
444.1042 96.62988
444.5863 108.0007
445.0685 119.2758
445.5506 129.4680
446.0327 138.6403
446.5148 149.0053
446.9969 161.0898
447.4790 174.2974
447.9612 188.2841
448.4433 201.9122
448.9254 217.7830
449.4075 235.6783
449.8896 255.7666
450.3717 278.4622
450.8539 304.2108
451.3360 331.3574
451.8181 359.7522
452.3002 389.6830
452.7823 418.8330
453.2644 447.5712
453.7466 475.7225
454.2287 504.2991
454.7108 533.5950
455.1929 559.3992
455.6750 582.0466
456.1571 599.9434
456.6393 610.7165
457.1214 614.4201
457.6035 610.5690
458.0856 596.0384
458.5677 574.3834
459.0498 551.4230
459.5320 527.2819
460.0141 505.4825
460.4962 487.6696
460.9783 474.4414
461.4604 467.0521
461.9425 465.8562
462.4247 470.5173
462.9068 482.0570
463.3889 499.4565
463.8710 519.8129
464.3531 542.6133
464.8352 567.1474
465.3174 592.3696
465.7995 617.7204
466.2816 646.2767
466.7637 678.6778
467.2458 714.4521
467.7279 753.1834
468.2101 793.7120
468.6922 838.5923
469.1743 887.3376
469.6564 940.2106
470.1385 999.2652
470.6206 1063.342
471.1028 1134.820
471.5849 1214.514
472.0670 1302.798
472.5491 1398.687
473.0312 1503.365
473.5133 1616.476
473.9955 1740.265
474.4776 1875.172
474.9597 2010.592
475.4418 2145.358
475.9239 2278.737
476.4060 2410.511
476.8882 2540.325
477.3703 2656.733
477.8524 2762.022
478.3345 2846.999
478.8166 2897.534
479.2987 2913.440
479.7809 2885.314
480.2630 2796.886
480.7451 2661.589
481.2272 2497.616
481.7093 2294.105
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