#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:42:30 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1246 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000656.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000656
loop_
_publ_author_name
'Bertolo, S.'
'Nimis, P.'
'Dal Negro, A.'
_publ_section_title
;
 Low-Ca augite from experimental alkali basalt at 18 kbar: Structural
 variation near the miscibility gap Atomic parameters from ICSD
;
_journal_name_full               'American Mineralogist'
_journal_page_first              668
_journal_page_last               674
_journal_volume                  79
_journal_year                    1994
_chemical_compound_source        R110063
_chemical_formula_sum            'Ca0.774 Fe0.11 Mg0.901 Na0.226 O6 Si2'
_chemical_name_mineral           Aegirine-augite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.60
_cell_angle_gamma                90
_cell_length_a                   9.689
_cell_length_b                   8.824
_cell_length_c                   5.280
_cell_volume                     430.287
_exptl_crystal_density_diffrn    3.341
_cod_original_formula_sum        '(Ca.774 Na.226) Mg.901 Fe.11 Si2 O6'
_cod_database_code               9001615
_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            R110063.rod
_rod_data_source.block           3500000
_rod_database.code               1000656
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 9001615 COD http://www.crystallography.net/cod/9001615.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
165.8495 0.0000000E+00
166.3316 4.7332998E-02
166.8137 0.1478580
167.2958 0.3535770
167.7780 1.118011
168.2601 1.131378
168.7422 0.6763310
169.2243 4.6813998E-02
169.7064 0.1700740
170.1885 0.7286070
170.6707 1.853119
171.1528 2.755066
171.6349 3.433960
172.1170 3.936890
172.5991 4.258087
173.0812 4.388031
173.5634 4.490448
174.0455 4.288330
174.5276 4.305084
175.0097 4.910431
175.4918 6.017395
175.9739 7.203766
176.4561 7.978058
176.9382 8.178467
177.4203 8.569855
177.9024 9.413086
178.3845 10.21454
178.8666 10.57645
179.3488 10.52750
179.8309 10.52231
180.3130 11.28687
180.7951 13.70737
181.2772 14.78882
181.7593 13.92053
182.2415 12.32190
182.7236 10.72049
183.2057 9.319763
183.6878 8.188324
184.1699 7.379303
184.6520 6.995300
185.1342 6.627930
185.6163 6.278717
186.0984 5.946625
186.5805 5.613037
187.0626 5.269562
187.5447 5.181152
188.0269 5.601074
188.5090 6.590240
188.9911 7.391022
189.4732 7.321838
189.9553 6.460388
190.4374 5.747528
190.9196 5.412292
191.4017 5.419708
191.8838 5.697662
192.3659 6.261719
192.8480 6.836090
193.3301 7.356323
193.8123 7.781586
194.2944 8.009125
194.7765 7.997284
195.2586 7.769257
195.7407 7.380920
196.2228 6.830139
196.7050 6.188446
197.1871 5.477509
197.6692 4.701843
198.1513 3.937561
198.6334 3.107330
199.1155 2.389130
199.5977 1.932068
200.0798 1.735443
200.5619 1.635254
201.0440 1.408722
201.5261 0.9910580
202.0082 0.8836060
202.4904 1.575928
202.9725 2.311920
203.4546 2.677490
203.9367 2.658020
204.4188 2.494263
204.9009 2.510986
205.3831 2.865906
205.8652 2.939850
206.3473 2.528290
206.8294 1.994049
207.3115 1.503357
207.7936 1.102051
208.2758 0.7668150
208.7579 0.4306340
209.2400 0.1187130
209.7221 0.1457820
210.2042 1.008545
210.6863 2.136597
211.1685 2.201782
211.6506 1.100067
212.1327 0.2740170
212.6148 0.6135560
213.0969 0.7347720
213.5790 1.817596
214.0612 3.088806
214.5433 3.864136
215.0254 3.766815
215.5075 3.113525
215.9896 2.406586
216.4717 2.344177
216.9539 3.184418
217.4360 4.087006
217.9181 4.769012
218.4002 5.612030
218.8823 7.008057
219.3644 9.012787
219.8466 11.04071
220.3287 11.44244
220.8108 10.22427
221.2929 9.372528
221.7750 9.294312
222.2571 9.659241
222.7393 9.826599
223.2214 9.664551
223.7035 9.675262
224.1856 10.35172
224.6677 11.67517
225.1498 12.87619
225.6320 13.58429
226.1141 13.95618
226.5962 14.39450
227.0783 15.03061
227.5604 15.47720
228.0425 15.02676
228.5247 13.92545
229.0068 13.34012
229.4889 14.23874
229.9710 15.92575
230.4531 16.79895
230.9352 16.48724
231.4174 15.78091
231.8995 15.19989
232.3816 14.71899
232.8637 14.28418
233.3458 13.91800
233.8279 13.58194
234.3101 13.11395
234.7922 12.39951
235.2743 11.75336
235.7564 11.38541
236.2385 11.20551
236.7206 11.04611
237.2028 10.95297
237.6849 10.81699
238.1670 10.05704
238.6491 7.992859
239.1312 6.341431
239.6133 5.995789
240.0955 6.446350
240.5776 6.817841
241.0597 6.558929
241.5418 5.822266
242.0239 5.338013
242.5060 5.093567
242.9882 5.169495
243.4703 5.844177
243.9524 6.765259
244.4345 7.403870
244.9166 7.412415
245.3987 6.955231
245.8809 6.812805
246.3630 7.176361
246.8451 7.644928
247.3272 8.312714
247.8093 8.982758
248.2914 9.343811
248.7736 9.198608
249.2557 8.736511
249.7378 8.738312
250.2199 9.678772
250.7020 10.52832
251.1841 11.13309
251.6663 11.58096
252.1484 12.00269
252.6305 12.46625
253.1126 12.89938
253.5947 13.07874
254.0768 12.91287
254.5590 12.56012
255.0411 11.95145
255.5232 11.19699
256.0053 10.45523
256.4874 9.790192
256.9695 9.066406
257.4517 7.954041
257.9338 5.537567
258.4159 3.848389
258.8980 3.315674
259.3801 3.324707
259.8622 3.350311
260.3444 3.210266
260.8265 2.821014
261.3086 1.991150
261.7907 0.1645810
262.2728 1.313629
262.7549 0.5173650
263.2371 0.8527830
263.7192 1.407623
264.2013 0.7814030
264.6834 0.4186400
265.1655 1.325836
265.6476 1.857849
266.1298 2.222565
266.6119 2.314514
267.0940 2.324371
267.5761 2.436035
268.0582 2.631989
268.5403 2.706299
269.0225 2.311768
269.5046 1.263428
269.9867 0.7919620
270.4688 1.202118
270.9509 1.876556
271.4330 2.467896
271.9152 2.930817
272.3973 3.381683
272.8794 4.097839
273.3615 5.078186
273.8436 5.008667
274.3257 2.714386
274.8079 0.1598210
275.2900 0.9459840
275.7721 0.5845030
276.2542 2.7191000E-02
276.7363 0.2948000
277.2184 1.241455
277.7006 1.568207
278.1827 0.3880620
278.6648 0.7075200
279.1469 0.2425230
279.6290 1.575623
280.1111 3.006958
280.5933 2.941315
281.0754 1.670502
281.5575 0.5021670
282.0396 0.9094540
282.5217 1.809357
283.0038 1.305023
283.4860 0.3087770
283.9681 1.445984
284.4502 1.234955
284.9323 0.2229310
285.4144 0.4024350
285.8965 0.6157230
286.3787 0.5454100
286.8608 0.2097470
287.3429 0.3638000
287.8250 1.123566
288.3071 2.157745
288.7892 3.225677
289.2714 3.962891
289.7535 4.338562
290.2356 4.688232
290.7177 5.321350
291.1998 6.052826
291.6819 6.221771
292.1641 5.315155
292.6462 4.557617
293.1283 5.574280
293.6104 8.134125
294.0925 10.54993
294.5746 12.17685
295.0568 13.20038
295.5389 13.85715
296.0210 14.01526
296.5031 14.28052
296.9852 15.25204
297.4673 16.75110
297.9495 18.39120
298.4316 20.03412
298.9137 21.74191
299.3958 23.68411
299.8779 25.93741
300.3600 28.06870
300.8422 29.34457
301.3243 30.36813
301.8064 32.22598
302.2885 35.50742
302.7706 39.39709
303.2527 43.00638
303.7349 46.32834
304.2170 49.66254
304.6991 53.00061
305.1812 56.52164
305.6633 60.42551
306.1454 64.71448
306.6276 69.42581
307.1097 74.87976
307.5918 81.00381
308.0739 86.69861
308.5560 91.36392
309.0381 95.56467
309.5203 100.0039
310.0024 104.7549
310.4845 109.3485
310.9666 113.3000
311.4487 116.7592
311.9308 120.4890
312.4130 124.8221
312.8951 129.1478
313.3772 132.6668
313.8593 135.5356
314.3414 138.7247
314.8235 142.6446
315.3057 147.2446
315.7878 152.4608
316.2699 158.2701
316.7520 164.6952
317.2341 171.6495
317.7162 179.1459
318.1984 187.4436
318.6805 196.7958
319.1626 206.8903
319.6447 217.4806
320.1268 228.8195
320.6089 239.6039
321.0911 249.5732
321.5732 258.3076
322.0553 265.0753
322.5374 269.7625
323.0195 272.3558
323.5016 273.2686
323.9838 272.5413
324.4659 268.3026
324.9480 258.6769
325.4301 245.6774
325.9122 231.9699
326.3943 217.5257
326.8765 202.7142
327.3586 187.1906
327.8407 171.2010
328.3228 156.6594
328.8049 144.2278
329.2870 133.1505
329.7692 122.6024
330.2513 112.5934
330.7334 103.2267
331.2155 94.59607
331.6976 86.72931
332.1797 79.61566
332.6619 73.15701
333.1440 67.63126
333.6261 63.72464
334.1082 60.97702
334.5903 58.49225
335.0724 55.72614
335.5546 53.22250
336.0367 51.79868
336.5188 51.48959
337.0009 51.58826
337.4830 51.81259
337.9651 52.08069
338.4473 52.22391
338.9294 51.99954
339.4115 52.00522
339.8936 52.83179
340.3757 54.36017
340.8578 55.83124
341.3400 56.83902
341.8221 57.74405
342.3042 59.11850
342.7863 60.96124
343.2684 63.19308
343.7505 66.09973
344.2327 69.37149
344.7148 72.08508
345.1969 73.80136
345.6790 75.56613
346.1611 78.80109
346.6432 83.26831
347.1254 87.81448
347.6075 91.91125
348.0896 96.03366
348.5717 100.6224
349.0538 105.7296
349.5359 111.4144
350.0181 117.8619
350.5002 125.0119
350.9823 132.3682
351.4644 139.6848
351.9465 147.3521
352.4286 155.7980
352.9108 164.8820
353.3929 174.0678
353.8750 182.9343
354.3571 191.8615
354.8392 201.9392
355.3214 213.8810
355.8035 225.1881
356.2856 235.3925
356.7677 244.2512
357.2498 251.3597
357.7319 256.6214
358.2141 260.0433
358.6962 261.5707
359.1783 261.2242
359.6604 258.9644
360.1425 254.9124
360.6246 248.8023
361.1068 239.8405
361.5889 228.0806
362.0710 215.3558
362.5531 202.8546
363.0352 190.6291
363.5173 179.9408
363.9995 171.3940
364.4816 163.5613
364.9637 155.6093
365.4458 147.8520
365.9279 141.1064
366.4100 135.8007
366.8922 131.7411
367.3743 128.4692
367.8564 125.6741
368.3385 124.0192
368.8206 124.0089
369.3027 125.0139
369.7849 126.3436
370.2670 127.7995
370.7491 129.5858
371.2312 131.9834
371.7133 135.1153
372.1954 138.7459
372.6776 143.2431
373.1597 147.9036
373.6418 152.1120
374.1239 155.9722
374.6060 160.1534
375.0881 165.3406
375.5703 171.4789
376.0524 177.2289
376.5345 181.1646
377.0166 186.3711
377.4987 193.8711
377.9808 203.0893
378.4630 213.0399
378.9451 223.2612
379.4272 233.9680
379.9093 245.5370
380.3914 257.3206
380.8735 271.4703
381.3557 288.6869
381.8378 307.5571
382.3199 327.0089
382.8020 346.9558
383.2841 367.9866
383.7662 390.6975
384.2484 415.2379
384.7305 440.6493
385.2126 466.7688
385.6947 494.1050
386.1768 524.5946
386.6589 556.4076
387.1411 586.6199
387.6232 614.0573
388.1053 637.9480
388.5874 655.7325
389.0695 668.8082
389.5516 672.2144
390.0338 665.8321
390.5159 650.4640
390.9980 625.5198
391.4801 590.8749
391.9622 550.3617
392.4443 507.1842
392.9265 460.9928
393.4086 415.9867
393.8907 371.2316
394.3728 329.5157
394.8549 292.6752
395.3370 260.4212
395.8192 231.4273
396.3013 205.0262
396.7834 181.1908
397.2655 160.0949
397.7476 141.9247
398.2297 126.1490
398.7119 113.2832
399.1940 102.3531
399.6761 92.42831
400.1582 83.34290
400.6403 75.03320
401.1224 67.43256
401.6046 60.49048
402.0867 54.46301
402.5688 49.74750
403.0509 45.65509
403.5330 41.15640
404.0151 36.22116
404.4973 31.91653
404.9794 28.95355
405.4615 26.85492
405.9436 24.89859
406.4257 23.04742
406.9078 21.07114
407.3900 18.64542
407.8721 15.91861
408.3542 13.59964
408.8363 11.68307
409.3184 10.24686
409.8005 9.659302
410.2827 9.675537
410.7648 9.449493
411.2469 8.574249
411.7290 7.317291
412.2111 6.229736
412.6932 5.182281
413.1754 4.590363
413.6575 4.924438
414.1396 5.502899
414.6217 5.773529
415.1038 5.597992
415.5859 4.835083
416.0681 3.161774
416.5502 0.3948360
417.0323 1.088837
417.5144 0.4159850
417.9965 0.4220890
418.4786 0.6745610
418.9608 0.4766540
419.4429 0.2870790
419.9250 0.3957520
420.4071 0.6963500
420.8892 0.8482060
421.3713 0.9106140
421.8535 0.7455140
422.3356 2.0812999E-02
422.8177 0.7448120
423.2998 1.082031
423.7819 0.9418950
424.2640 0.6006160
424.7462 0.3064580
425.2283 3.5858002E-02
425.7104 8.5235998E-02
426.1925 9.5825002E-02
426.6746 0.4046020
427.1567 1.047791
427.6389 1.663757
428.1210 1.589600
428.6031 0.3916930
429.0852 1.209473
429.5673 1.557281
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430.5316 0.8974000
431.0137 1.156128
431.4958 0.8499150
431.9779 0.2973630
432.4600 2.166229
432.9421 3.643341
433.4243 3.747864
433.9064 2.714172
434.3885 1.483154
434.8706 0.1640930
435.3527 1.382538
435.8348 1.272461
436.3170 0.4375310
436.7991 0.1708980
437.2812 0.3868100
437.7633 0.2113040
438.2454 0.7339480
438.7275 2.267609
439.2097 2.949127
439.6918 1.917267
440.1739 0.3623660
440.6560 0.2924800
441.1381 1.837036
441.6202 2.842285
442.1024 2.169678
442.5845 0.9452820
443.0666 0.4843440
443.5487 0.8835140
444.0308 1.459930
444.5129 1.747742
444.9951 1.757477
445.4772 1.650482
445.9593 1.317139
446.4414 1.011383
446.9235 0.7091060
447.4056 0.5109860
447.8878 0.6310120
448.3699 1.133942
448.8520 1.768982
449.3341 2.171936
449.8162 2.334808
450.2983 2.244385
450.7805 1.986053
451.2626 1.442017
451.7447 0.2292480
452.2268 1.342407
452.7089 2.500092
453.1910 2.677612
453.6732 2.133392
454.1553 1.951965
454.6374 2.307617
455.1195 2.750580
455.6016 3.523254
456.0837 4.141724
456.5659 4.045258
457.0480 3.193939
457.5301 2.249329
458.0122 1.907745
458.4943 2.156464
458.9764 2.398132
459.4586 2.450653
459.9407 2.761169
460.4228 3.758545
460.9049 5.107117
461.3870 6.250427
461.8691 7.099609
462.3513 7.492279
462.8334 6.962311
463.3155 5.555817
463.7976 4.493958
464.2797 4.255920
464.7618 4.410950
465.2440 4.389374
465.7261 4.184082
466.2082 4.106964
466.6903 4.395020
467.1724 4.795837
467.6545 5.078796
468.1367 5.210602
468.6188 5.030182
469.1009 4.327972
469.5830 3.253784
470.0651 2.545166
470.5472 2.068329
471.0294 2.063538
471.5115 3.118774
471.9936 4.460602
472.4757 4.998932
472.9578 4.492126
473.4399 3.704498
473.9221 3.635803
474.4042 4.578339
474.8863 4.484848
475.3684 2.060471
475.8505 0.1474150
476.3326 9.0346999E-02
476.8148 1.203583
477.2969 2.344284
477.7790 2.967575
478.2611 3.132645
478.7432 2.820999
479.2253 1.672012
479.7075 1.084381
480.1896 1.775940
480.6717 2.591599
481.1538 3.012177
481.6359 3.015930
482.1180 2.722672
482.6002 1.905762
483.0823 0.9370420
483.5644 1.065674
484.0465 2.649384
484.5286 4.001495
485.0107 4.304428
485.4929 3.969589
485.9750 3.279343
486.4571 2.105698
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