#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:45:47 +0300 (Thu, 26 Apr 2018) $
#$Revision: 569 $
#$URL: svn://172.16.1.111/rod/cif/2/30/00/2300003.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_2300003
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 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            R100169.rod
_rod_data_source.block           3500000
_rod_database.code               2300003
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
90.60547 0.0000000E+00
91.08759 15.92902
91.56970 32.28052
92.05182 36.32043
92.53394 35.00104
93.01605 32.04849
93.49817 29.85013
93.98029 28.27994
94.46240 26.09927
94.94452 22.79007
95.42664 20.19739
95.90874 18.84583
96.39086 19.14725
96.87298 18.86697
97.35509 16.68512
97.83721 12.67972
98.31933 9.060486
98.80145 5.774872
99.28356 3.324310
99.76568 2.064026
100.2478 2.030975
100.7299 2.755554
101.2120 3.168854
101.6941 1.627563
102.1763 1.762909
102.6584 4.419434
103.1405 8.707764
103.6226 14.16336
104.1047 20.15881
104.5868 26.99399
105.0690 38.49539
105.5511 54.78513
106.0332 71.48584
106.5153 86.16208
106.9974 99.77026
107.4795 113.3157
107.9617 129.5294
108.4438 147.7168
108.9259 163.2251
109.4080 176.0312
109.8901 186.7753
110.3722 196.7176
110.8544 206.8036
111.3365 212.7185
111.8186 212.1483
112.3007 206.1438
112.7828 195.6530
113.2649 180.1320
113.7471 159.8196
114.2292 138.7375
114.7113 114.5840
115.1934 91.66504
115.6755 70.69019
116.1576 52.14026
116.6397 36.73898
117.1219 25.68439
117.6040 20.59579
118.0861 15.04871
118.5682 7.874634
119.0503 1.135712
119.5324 4.033081
120.0146 7.331268
120.4967 9.135254
120.9788 9.995972
121.4609 9.015717
121.9430 8.356598
122.4251 8.632721
122.9073 9.040710
123.3894 8.568665
123.8715 6.772400
124.3536 4.112091
124.8357 1.793640
125.3178 0.2366940
125.8000 1.859558
126.2821 5.405060
126.7642 10.02924
127.2463 14.32950
127.7284 17.84488
128.2105 20.47546
128.6927 22.11542
129.1748 21.97467
129.6569 22.18286
130.1390 25.20322
130.6211 31.51147
131.1032 37.74588
131.5854 41.75375
132.0675 45.16833
132.5496 49.40762
133.0317 54.94611
133.5138 61.66144
133.9959 69.41171
134.4781 78.78967
134.9602 88.39819
135.4423 97.05859
135.9244 105.8248
136.4065 116.0247
136.8886 128.5389
137.3708 143.3464
137.8529 158.9398
138.3350 173.3143
138.8171 190.6402
139.2992 212.0188
139.7813 237.2649
140.2635 265.9163
140.7456 297.6208
141.2277 332.8334
141.7098 368.7614
142.1919 408.7608
142.6740 446.5796
143.1561 481.1750
143.6383 511.4663
144.1204 533.8506
144.6025 544.0866
145.0846 540.1061
145.5667 530.2918
146.0488 510.9467
146.5310 487.6689
147.0131 465.1956
147.4952 443.8030
147.9773 425.8728
148.4594 415.7671
148.9415 411.4433
149.4237 410.8344
149.9058 414.9614
150.3879 422.4007
150.8700 428.9792
151.3521 433.1661
151.8342 437.7121
152.3164 444.0772
152.7985 452.3040
153.2806 463.0591
153.7627 476.2045
154.2448 491.7090
154.7269 511.8280
155.2091 538.5638
155.6912 569.2489
156.1733 603.0622
156.6554 639.8938
157.1375 679.1861
157.6196 721.0779
158.1018 767.2287
158.5839 811.0936
159.0660 856.9756
159.5481 897.8698
160.0302 930.2446
160.5123 952.8373
160.9945 965.2223
161.4766 966.3997
161.9587 952.1634
162.4408 930.7802
162.9229 898.6588
163.4050 861.9391
163.8871 824.5835
164.3693 788.2150
164.8514 754.9736
165.3335 730.3663
165.8156 716.2760
166.2977 708.3916
166.7798 708.0128
167.2620 713.2610
167.7441 722.0223
168.2262 733.8774
168.7083 747.4553
169.1904 759.0729
169.6725 769.9316
170.1547 777.6108
170.6368 779.7327
171.1189 777.5046
171.6010 774.7050
172.0831 771.9853
172.5652 770.6718
173.0474 772.3088
173.5295 776.6614
174.0116 784.0692
174.4937 795.0853
174.9758 809.8791
175.4579 827.6245
175.9401 848.9829
176.4222 872.8581
176.9043 897.7671
177.3864 923.2762
177.8685 950.3316
178.3506 980.7061
178.8328 1015.321
179.3149 1050.665
179.7970 1087.307
180.2791 1123.293
180.7612 1156.796
181.2433 1187.492
181.7255 1215.301
182.2076 1240.672
182.6897 1266.282
183.1718 1283.263
183.6539 1292.126
184.1360 1292.548
184.6181 1283.904
185.1003 1265.833
185.5824 1238.786
186.0645 1204.647
186.5466 1159.853
187.0287 1110.935
187.5108 1056.815
187.9930 1000.071
188.4751 943.2642
188.9572 887.9832
189.4393 834.3881
189.9214 784.1553
190.4035 737.6079
190.8857 694.1971
191.3678 653.8900
191.8499 616.8773
192.3320 583.3823
192.8141 553.6193
193.2962 527.4793
193.7784 504.1086
194.2605 482.8687
194.7426 464.2114
195.2247 448.2436
195.7068 434.9423
196.1889 424.2332
196.6711 416.2768
197.1532 410.9996
197.6353 407.0132
198.1174 403.0022
198.5995 401.2340
199.0816 402.9804
199.5638 408.1207
200.0459 415.7416
200.5280 425.4041
201.0101 437.5805
201.4922 452.0287
201.9743 468.0011
202.4565 487.0887
202.9386 511.0403
203.4207 539.9603
203.9028 571.5685
204.3849 606.4797
204.8670 642.7515
205.3492 677.9995
205.8313 713.9874
206.3134 745.9449
206.7955 769.0691
207.2776 784.0253
207.7597 786.8085
208.2419 773.6362
208.7240 747.9449
209.2061 710.0441
209.6882 658.2754
210.1703 597.9269
210.6524 536.6091
211.1346 472.8804
211.6167 413.1147
212.0988 358.2872
212.5809 308.5106
213.0630 263.8435
213.5451 224.6085
214.0273 190.4442
214.5094 161.0074
214.9915 137.5028
215.4736 117.1588
215.9557 99.49503
216.4378 83.93365
216.9200 69.79437
217.4021 56.86124
217.8842 45.21185
218.3663 35.28458
218.8484 27.91107
219.3305 21.31967
219.8127 15.18698
220.2948 9.658569
220.7769 4.950958
221.2590 1.163300
221.7411 1.889191
222.2232 4.743134
222.7054 7.164780
223.1875 9.655823
223.6696 12.57796
224.1517 15.47803
224.6338 17.89001
225.1159 19.62076
225.5980 20.66808
226.0802 20.99495
226.5623 19.97577
227.0444 18.94794
227.5265 18.00996
228.0086 17.11119
228.4907 16.30099
228.9729 15.62468
229.4550 14.84264
229.9371 13.31494
230.4192 11.08733
230.9013 8.128296
231.3834 3.594513
231.8656 1.494659
232.3477 5.527405
232.8298 7.809692
233.3119 9.083405
233.7940 10.91788
234.2761 13.36768
234.7583 16.05219
235.2404 18.92981
235.7225 21.97141
236.2046 25.09998
236.6867 28.26288
237.1688 31.62561
237.6510 35.65479
238.1331 40.40057
238.6152 45.12106
239.0973 48.87509
239.5794 52.47235
240.0615 57.63135
240.5437 64.94098
241.0258 73.79288
241.5079 83.54367
241.9900 94.14389
242.4721 105.2122
242.9542 115.8321
243.4364 126.7563
243.9185 139.6679
244.4006 154.3856
244.8827 172.3074
245.3648 194.5800
245.8469 220.8119
246.3290 249.8861
246.8112 281.8983
247.2933 316.2626
247.7754 352.6031
248.2575 392.6572
248.7396 431.3885
249.2217 468.1113
249.7039 501.5487
250.1860 525.8597
250.6681 538.9694
251.1502 540.6114
251.6323 529.1724
252.1144 501.5728
252.5966 464.6693
253.0787 419.5540
253.5608 369.5495
254.0429 321.4399
254.5250 278.4778
255.0071 240.5955
255.4893 207.0747
255.9714 177.7011
256.4535 154.0186
256.9356 136.5961
257.4177 124.1878
257.8998 114.7624
258.3820 107.4684
258.8641 102.3222
259.3462 99.44434
259.8283 99.18399
260.3104 100.9367
260.7925 104.6364
261.2747 109.7814
261.7568 115.5344
262.2389 121.3178
262.7210 127.8006
263.2031 137.0847
263.6852 149.9637
264.1674 164.6506
264.6495 180.5576
265.1316 197.7162
265.6137 216.2471
266.0958 236.2205
266.5779 257.2007
267.0601 278.3770
267.5422 300.9958
268.0243 321.2141
268.5064 338.5799
268.9885 353.7484
269.4706 367.1428
269.9528 378.9350
270.4349 389.0875
270.9170 397.4044
271.3991 403.0768
271.8812 408.2607
272.3633 412.0716
272.8455 416.1835
273.3276 421.8193
273.8097 429.2906
274.2918 438.0916
274.7739 447.1110
275.2560 454.3799
275.7382 466.5315
276.2202 484.2542
276.7024 505.1952
277.1845 527.8601
277.6666 552.1462
278.1487 578.8752
278.6308 608.8820
279.1129 641.6157
279.5951 679.7258
280.0772 721.7385
280.5593 769.1926
281.0414 822.7025
281.5235 882.4042
282.0056 948.0977
282.4878 1019.035
282.9699 1094.921
283.4520 1183.047
283.9341 1284.794
284.4162 1395.774
284.8983 1516.682
285.3805 1645.712
285.8626 1780.682
286.3447 1921.719
286.8268 2067.959
287.3089 2198.627
287.7910 2325.324
288.2732 2425.942
288.7553 2499.107
289.2374 2540.417
289.7195 2541.628
290.2016 2497.243
290.6837 2410.198
291.1659 2291.616
291.6480 2121.832
292.1301 1944.605
292.6122 1757.195
293.0943 1568.856
293.5764 1390.579
294.0586 1226.417
294.5407 1076.780
295.0228 942.1885
295.5049 825.1360
295.9870 721.5811
296.4691 634.2093
296.9513 559.1094
297.4334 492.7487
297.9155 434.1754
298.3976 382.8744
298.8797 338.3717
299.3618 303.2745
299.8440 271.4600
300.3261 243.0087
300.8082 217.9032
301.2903 196.1780
301.7724 177.8452
302.2545 162.1538
302.7367 148.2127
303.2188 136.2997
303.7009 126.1815
304.1830 117.8292
304.6651 110.7679
305.1472 104.9398
305.6294 100.3583
306.1115 96.90527
306.5936 94.45676
307.0757 92.90927
307.5578 91.56921
308.0399 90.02888
308.5221 89.43777
309.0042 90.77180
309.4863 93.36957
309.9684 95.76013
310.4505 97.05527
310.9326 97.27174
311.4148 96.67480
311.8969 94.52293
312.3790 92.74472
312.8611 91.52246
313.3432 90.88028
313.8253 90.97296
314.3075 91.92963
314.7896 93.62105
315.2717 95.69376
315.7538 98.06711
316.2359 101.1873
316.7180 104.7039
317.2001 108.9547
317.6823 114.1944
318.1644 120.5676
318.6465 128.3846
319.1286 138.0349
319.6107 149.2662
320.0928 163.7113
320.5750 182.1880
321.0571 203.2205
321.5392 225.1181
322.0213 247.9453
322.5034 273.9095
322.9855 304.8019
323.4677 341.1006
323.9498 382.5024
324.4319 432.0677
324.9140 483.1519
325.3961 536.6874
325.8782 589.6159
326.3604 636.1829
326.8425 673.2104
327.3246 700.0267
327.8067 708.5093
328.2888 698.1447
328.7709 673.2684
329.2531 629.3304
329.7352 572.5112
330.2173 510.5178
330.6994 446.5827
331.1815 383.1737
331.6636 326.5483
332.1458 277.4211
332.6279 235.0885
333.1100 201.4278
333.5921 173.8434
334.0742 150.2064
334.5563 129.9616
335.0385 112.6215
335.5206 97.75644
336.0027 85.89899
336.4848 75.46640
336.9669 66.38394
337.4490 58.49869
337.9312 51.74797
338.4133 46.06743
338.8954 41.48854
339.3775 38.14647
339.8596 36.15448
340.3417 33.89304
340.8239 30.44136
341.3060 27.70184
341.7881 26.60031
342.2702 26.71661
342.7523 27.19275
343.2344 27.51761
343.7166 27.73204
344.1987 28.03915
344.6808 28.14047
345.1629 28.71468
345.6450 30.50261
346.1271 32.51939
346.6093 33.75270
347.0914 33.81686
347.5735 32.90047
348.0556 31.28345
348.5377 28.30328
349.0198 25.79811
349.5020 24.52744
349.9841 23.11253
350.4662 20.30812
350.9483 16.19904
351.4304 12.03554
351.9125 9.206573
352.3947 7.896317
352.8768 6.739151
353.3589 6.038544
353.8410 5.192673
354.3231 3.749084
354.8052 1.998581
355.2874 0.5761410
355.7695 3.1143000E-02
356.2516 2.9000000E-04
356.7337 0.3915250
357.2158 1.731796
357.6979 2.781738
358.1800 3.238403
358.6621 3.348679
359.1443 3.274170
359.6264 3.083344
360.1085 2.997055
360.5906 3.602768
361.0727 5.549591
361.5548 6.457123
362.0370 4.844742
362.5191 3.127426
363.0012 3.133301
363.4833 4.824707
363.9654 6.504135
364.4475 6.025970
364.9297 3.160690
365.4118 2.069580
365.8939 4.478104
366.3760 6.843430
366.8581 7.899765
367.3402 7.859070
367.8224 7.196350
368.3045 5.949036
368.7866 4.454834
369.2687 3.868240
369.7508 4.775497
370.2329 5.215286
370.7151 4.126282
371.1972 2.517914
371.6793 1.255692
372.1614 0.5729830
372.6435 0.4866330
373.1256 1.408829
373.6078 3.454147
374.0899 4.593491
374.5720 3.849304
375.0541 2.433640
375.5362 1.120804
376.0183 5.5266999E-02
376.5005 1.097733
376.9826 1.789871
377.4647 2.267532
377.9468 2.926666
378.4289 3.893341
378.9110 4.817505
379.3932 5.094940
379.8753 5.111099
380.3574 5.806122
380.8395 8.128998
381.3216 10.71446
381.8037 11.68575
382.2859 11.00568
382.7680 10.40369
383.2501 10.48366
383.7322 11.20866
384.2143 12.42215
384.6964 14.18652
385.1786 16.19736
385.6607 18.25510
386.1428 20.41440
386.6249 22.92653
387.1070 25.96049
387.5891 29.01941
388.0713 31.36034
388.5534 33.06012
389.0355 35.12849
389.5176 37.68588
389.9997 40.75748
390.4818 44.52948
390.9640 48.97876
391.4461 53.46899
391.9282 57.35335
392.4103 60.97633
392.8924 66.00612
393.3745 73.00163
393.8567 80.65308
394.3388 88.38168
394.8209 96.40765
395.3030 105.4226
395.7851 115.9321
396.2672 126.5522
396.7494 134.9856
397.2315 140.8394
397.7136 145.0811
398.1957 148.0659
398.6778 149.2710
399.1599 147.7032
399.6420 143.6023
400.1241 138.5056
400.6063 133.4899
401.0884 128.4678
401.5705 126.1296
402.0526 127.2084
402.5347 129.7151
403.0168 133.0375
403.4990 137.4015
403.9811 143.5345
404.4632 151.7883
404.9453 161.2412
405.4274 169.8133
405.9095 178.6340
406.3917 184.2800
406.8738 187.8089
407.3559 187.7214
407.8380 181.9783
408.3201 170.9746
408.8022 157.6143
409.2844 144.1252
409.7665 130.4227
410.2486 118.9077
410.7307 109.8585
411.2128 102.9998
411.6949 98.24393
412.1771 95.60504
412.6592 95.28307
413.1413 97.53543
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