#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:59:16 +0300 (Thu, 24 May 2018) $
#$Revision: 843 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000330.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_1000330
loop_
_publ_author_name
'Redhammer, G. J.'
'Amthauer, G.'
'Roth, G.'
'Tippelt, G.'
'Lottermoser, W.'
_publ_section_title
;
 Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
 spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid
 solution Locality: synthetic Sample: Hd21, T = 298 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1271
_journal_page_last               1292
_journal_paper_doi               10.2138/am.2006.2173
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        R120144
_chemical_formula_sum            'Ca Fe O6 Si2'
_chemical_name_mineral           Hedenbergite
_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                 104.775
_cell_angle_gamma                90
_cell_length_a                   9.8450
_cell_length_b                   9.0293
_cell_length_c                   5.2450
_cell_volume                     450.830
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.655
_cod_original_formula_sum        'Ca Fe Si2 O6'
_cod_database_code               9010072
_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            R120144.rod
_rod_data_source.block           3500000
_rod_database.code               1000330
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 9010072 COD http://www.crystallography.net/cod/9010072.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
168.4288 0.0000000E+00
168.9109 9.4071001E-02
169.3930 2.0847000E-02
169.8751 0.1732030
170.3572 0.4533920
170.8394 0.3080660
171.3215 5.4306000E-02
171.8036 0.1035360
172.2857 8.4976003E-02
172.7678 6.9582000E-02
173.2499 0.3464060
173.7321 0.7582050
174.2142 1.206852
174.6963 1.626522
175.1784 2.026792
175.6605 2.434666
176.1426 2.735450
176.6248 3.088785
177.1069 3.726489
177.5890 4.694656
178.0711 5.860851
178.5532 7.141537
179.0353 8.525489
179.5175 9.922433
179.9996 11.50598
180.4817 13.04307
180.9638 14.12257
181.4459 14.69022
181.9280 14.80582
182.4102 14.30886
182.8923 13.30739
183.3744 12.42998
183.8565 12.01865
184.3386 12.04253
184.8207 12.39442
185.3029 13.02346
185.7850 14.05530
186.2671 15.65754
186.7492 17.83258
187.2313 20.67659
187.7134 24.14472
188.1956 28.31644
188.6777 33.42636
189.1598 39.64455
189.6419 46.74620
190.1240 54.45237
190.6061 62.88667
191.0883 71.44096
191.5704 80.67342
192.0525 90.34369
192.5346 97.38233
193.0167 101.5364
193.4988 102.4557
193.9810 98.20324
194.4631 88.40982
194.9452 76.90234
195.4273 65.52005
195.9094 54.26752
196.3915 44.79914
196.8737 37.55199
197.3558 32.19851
197.8379 27.63211
198.3200 23.87005
198.8021 20.80701
199.2842 18.50696
199.7664 16.96468
200.2485 15.68886
200.7306 14.59839
201.2127 13.75713
201.6948 13.17113
202.1769 12.85208
202.6591 12.65798
203.1412 12.42034
203.6233 12.17258
204.1054 12.16331
204.5875 12.44576
205.0696 13.01825
205.5518 13.70393
206.0339 14.43249
206.5160 15.26964
206.9981 16.33089
207.4802 17.60244
207.9623 19.00937
208.4445 20.40376
208.9266 21.82893
209.4087 24.07192
209.8908 27.20735
210.3729 30.89260
210.8550 34.92498
211.3372 39.38845
211.8193 43.84861
212.3014 48.40169
212.7835 53.01785
213.2656 56.75050
213.7477 59.77449
214.2299 61.71233
214.7120 62.20071
215.1941 61.40954
215.6762 58.71826
216.1583 53.46880
216.6404 45.54009
217.1226 38.31229
217.6047 31.68942
218.0868 25.85644
218.5689 20.96154
219.0510 17.04397
219.5331 13.92494
220.0153 11.62042
220.4974 10.18510
220.9795 8.849678
221.4616 7.559744
221.9437 6.410769
222.4258 5.529539
222.9080 5.037107
223.3901 4.560000
223.8722 3.985498
224.3543 3.278679
224.8364 2.733352
225.3185 2.397752
225.8007 2.182101
226.2828 2.001003
226.7649 1.847464
227.2470 1.677505
227.7291 1.481453
228.2112 1.251904
228.6934 1.014649
229.1755 0.7427460
229.6576 0.4820040
230.1397 0.3095500
230.6218 0.2570860
231.1039 0.2328360
231.5861 0.2306930
232.0682 0.2655040
232.5503 0.2165060
233.0324 3.4205999E-02
233.5145 0.1891980
233.9966 0.3379890
234.4788 0.3804290
234.9609 0.4037180
235.4430 0.4319680
235.9251 0.4700310
236.4072 0.4731500
236.8893 0.4031550
237.3715 0.3296380
237.8536 0.3484090
238.3357 0.5269830
238.8178 0.6790280
239.2999 0.7479630
239.7820 0.7189840
240.2642 0.7197510
240.7463 0.7612360
241.2284 0.8234460
241.7105 0.8885610
242.1926 0.9834140
242.6747 1.031443
243.1569 0.9961850
243.6390 0.8606580
244.1211 0.7835090
244.6032 0.7901540
245.0853 0.8313020
245.5674 0.8540150
246.0496 0.8665090
246.5317 0.8444990
247.0138 0.7751700
247.4959 0.6533040
247.9780 0.5306710
248.4601 0.3786630
248.9423 0.2514290
249.4244 0.2228220
249.9065 0.3684020
250.3886 0.4618260
250.8707 0.4420090
251.3528 0.3043290
251.8350 0.1708620
252.3171 2.5328999E-02
252.7992 9.6533000E-02
253.2813 0.1366540
253.7634 8.1399996E-03
254.2455 1.3579000E-02
254.7277 0.1534520
255.2098 0.5140340
255.6919 0.8221180
256.1740 1.012324
256.6561 1.230510
257.1382 1.619566
257.6204 2.239376
258.1025 2.884367
258.5846 3.465569
259.0667 3.998116
259.5488 4.794274
260.0309 5.877677
260.5131 7.163307
260.9952 8.562956
261.4773 10.09042
261.9594 11.73728
262.4415 13.57151
262.9236 15.56433
263.4058 17.27732
263.8879 18.81383
264.3700 19.92930
264.8521 20.52620
265.3342 20.69598
265.8163 19.97102
266.2985 18.02321
266.7806 15.10616
267.2627 12.55412
267.7448 10.37309
268.2269 8.579547
268.7090 7.241337
269.1912 6.424157
269.6733 5.726143
270.1554 5.085428
270.6375 4.528239
271.1196 4.199873
271.6017 4.138692
272.0839 4.198939
272.5660 4.293429
273.0481 4.422554
273.5302 4.591634
274.0123 4.821054
274.4944 5.080555
274.9766 5.273834
275.4587 5.381801
275.9408 5.496872
276.4229 5.713038
276.9050 6.052559
277.3871 6.223253
277.8693 6.174829
278.3514 5.981731
278.8335 5.802022
279.3156 5.638801
279.7977 5.463795
280.2798 5.269600
280.7620 5.057686
281.2441 4.779279
281.7262 4.405672
282.2083 4.011990
282.6904 3.712020
283.1725 3.504148
283.6547 3.409463
284.1368 3.454145
284.6189 3.631130
285.1010 3.872921
285.5831 4.182141
286.0652 4.543976
286.5474 4.880438
287.0295 5.195841
287.5116 5.709435
287.9937 6.585388
288.4758 7.777985
288.9579 8.911398
289.4401 9.973115
289.9222 11.10407
290.4043 12.47563
290.8864 14.06655
291.3685 15.77117
291.8506 17.60238
292.3328 19.52054
292.8149 21.45105
293.2970 23.43425
293.7791 25.07953
294.2612 25.96312
294.7433 26.16136
295.2255 25.92331
295.7076 25.30022
296.1897 24.28997
296.6718 22.80564
297.1539 20.86847
297.6360 18.83732
298.1182 16.92697
298.6003 15.15810
299.0824 13.52835
299.5645 11.97811
300.0466 10.62849
300.5287 9.638618
301.0109 9.008414
301.4930 8.690618
301.9751 8.723942
302.4572 9.026013
302.9393 9.464375
303.4214 10.02230
303.9036 10.70271
304.3857 11.48217
304.8678 12.37875
305.3499 13.47707
305.8320 14.76897
306.3141 16.30775
306.7963 18.17549
307.2784 20.47816
307.7605 22.86942
308.2426 25.05386
308.7247 27.12256
309.2068 29.28549
309.6890 32.09716
310.1711 34.79023
310.6532 36.68349
311.1353 37.66901
311.6174 37.99926
312.0995 37.86277
312.5817 37.16045
313.0638 35.73883
313.5459 33.06389
314.0280 29.98728
314.5101 26.97003
314.9922 24.05889
315.4744 21.16917
315.9565 18.09870
316.4386 15.09854
316.9207 12.49178
317.4028 10.40913
317.8849 8.678596
318.3671 7.292364
318.8492 6.227062
319.3313 5.332016
319.8134 4.553589
320.2955 3.921715
320.7776 3.467731
321.2598 3.323912
321.7419 3.216919
322.2240 2.999454
322.7061 2.729681
323.1882 2.713308
323.6703 3.219906
324.1525 3.851547
324.6346 4.383045
325.1167 4.658844
325.5988 5.019341
326.0809 5.432875
326.5630 5.946287
327.0452 6.691282
327.5273 7.848658
328.0094 9.081656
328.4915 10.27045
328.9736 11.32796
329.4557 12.50255
329.9379 13.73368
330.4200 15.10793
330.9021 16.74743
331.3842 18.77891
331.8663 20.91764
332.3484 23.04959
332.8306 25.06744
333.3127 27.50248
333.7948 30.32076
334.2769 33.60047
334.7590 37.41371
335.2411 41.90763
335.7233 46.66643
336.2054 51.52745
336.6875 56.55069
337.1696 62.06599
337.6517 68.20195
338.1339 74.56247
338.6160 80.75082
339.0981 86.77715
339.5802 92.81097
340.0623 98.94326
340.5444 105.0642
341.0266 110.5866
341.5087 115.6617
341.9908 119.7884
342.4729 122.5018
342.9550 123.7844
343.4371 124.8111
343.9193 125.6397
344.4014 126.2864
344.8835 126.9124
345.3656 127.5140
345.8477 127.5280
346.3298 127.1345
346.8120 126.0270
347.2941 122.7887
347.7762 117.2607
348.2583 110.1433
348.7404 101.7814
349.2225 92.38340
349.7047 82.79615
350.1868 72.73933
350.6689 63.00104
351.1510 54.91182
351.6331 48.49672
352.1152 43.05763
352.5974 38.15272
353.0795 33.79487
353.5616 30.00855
354.0437 26.79910
354.5258 24.17458
355.0079 22.23327
355.4901 20.91385
355.9722 19.89033
356.4543 18.96356
356.9364 18.23873
357.4185 17.81488
357.9006 17.73101
358.3828 17.88095
358.8649 18.17554
359.3470 18.65116
359.8291 19.38889
360.3112 20.41771
360.7933 21.72916
361.2755 23.35287
361.7576 25.31238
362.2397 27.46994
362.7218 29.69518
363.2039 32.10750
363.6860 34.84719
364.1682 38.09635
364.6503 41.57254
365.1324 45.18485
365.6145 48.94613
366.0966 52.68241
366.5787 56.80635
367.0609 60.61662
367.5430 63.66833
368.0251 66.47340
368.5072 67.88168
368.9893 67.48259
369.4714 65.57596
369.9536 63.09294
370.4357 59.91316
370.9178 56.28022
371.3999 52.20239
371.8820 47.19316
372.3641 42.89940
372.8463 39.46852
373.3284 36.69756
373.8105 34.25027
374.2926 32.09089
374.7747 30.33525
375.2568 29.00176
375.7390 28.08606
376.2211 27.59201
376.7032 27.59073
377.1853 27.86798
377.6674 28.13291
378.1495 28.32635
378.6317 28.99422
379.1138 30.31731
379.5959 32.15373
380.0780 34.13124
380.5601 36.24090
381.0422 38.46833
381.5244 40.76501
382.0065 43.17177
382.4886 45.83594
382.9707 48.85898
383.4528 51.95343
383.9349 54.89310
384.4171 57.64658
384.8992 60.01569
385.3813 62.18936
385.8634 63.86409
386.3455 64.55923
386.8276 64.25146
387.3098 63.10524
387.7919 61.09973
388.2740 58.34491
388.7561 55.05515
389.2382 51.00481
389.7203 46.70801
390.2025 42.48025
390.6846 38.37459
391.1667 34.54562
391.6488 31.11108
392.1309 28.02280
392.6130 25.25063
393.0952 22.89301
393.5773 20.70004
394.0594 18.56132
394.5415 16.53921
395.0236 14.74903
395.5057 13.27788
395.9879 11.99991
396.4700 10.88250
396.9521 9.931993
397.4342 9.081281
397.9163 8.377837
398.3984 7.741870
398.8806 7.100502
399.3627 6.423126
399.8448 5.768917
400.3269 5.114913
400.8090 4.472977
401.2911 3.962551
401.7733 3.655744
402.2554 3.389260
402.7375 3.070666
403.2196 2.644402
403.7017 2.310449
404.1838 2.108026
404.6660 1.973007
405.1481 1.788351
405.6302 1.539747
406.1123 1.287807
406.5944 1.034878
407.0765 0.7841400
407.5587 0.6434760
408.0408 0.6306360
408.5229 0.6550000
409.0050 0.6312300
409.4871 0.5609910
409.9692 0.4636620
410.4514 0.3308320
410.9335 0.1859850
411.4156 8.1141002E-02
411.8977 1.4746000E-02
412.3798 4.7371998E-02
412.8619 0.1201120
413.3441 0.2041630
413.8262 0.3118620
414.3083 0.4526140
414.7904 0.5790520
415.2725 0.6549210
415.7546 0.6833700
416.2368 0.6738260
416.7189 0.5916080
417.2010 0.4997670
417.6831 0.4376410
418.1652 0.4072140
418.6473 0.4186030
419.1295 0.5220520
419.6116 0.6473980
420.0937 0.7278290
420.5758 0.7122850
421.0579 0.7032030
421.5400 0.7567730
422.0222 0.8426880
422.5043 0.8888410
422.9864 0.8601400
423.4685 0.8039710
423.9506 0.7275380
424.4327 0.6128740
424.9149 0.5427180
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425.8791 0.6006090
426.3612 0.5971950
426.8433 0.4930910
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428.2897 0.5910820
428.7718 0.6459960
429.2539 0.6272970
429.7360 0.5765460
430.2181 0.5082870
430.7003 0.4156820
431.1824 0.3541820
431.6645 0.3329430
432.1466 0.3317060
432.6287 0.3095680
433.1108 0.2655710
433.5930 0.2478740
434.0751 0.3075160
434.5572 0.4032290
435.0393 0.3741460
435.5214 0.2173600
436.0035 5.3031001E-02
436.4857 7.6600001E-04
436.9678 2.3443000E-02
437.4499 2.9465999E-02
437.9320 6.8359999E-03
438.4141 5.5137999E-02
438.8962 7.9334997E-02
439.3784 8.7564997E-02
439.8605 0.1037450
440.3426 0.1619520
440.8247 0.2200090
441.3068 0.2291550
441.7889 0.1796330
442.2711 0.1548200
442.7532 0.2469990
443.2353 0.3650570
443.7174 0.4143630
444.1995 0.2911250
444.6816 0.1769910
445.1638 0.1240170
445.6459 0.1232600
446.1280 0.1283970
446.6101 0.1053470
447.0922 0.1095600
447.5743 0.1739430
448.0565 0.3376770
448.5386 0.4599870
449.0207 0.5150430
449.5028 0.5443430
449.9849 0.6047830
450.4670 0.7231960
450.9492 0.8113100
451.4313 0.8363670
451.9134 0.8111410
452.3955 0.8314690
452.8776 0.9059480
453.3597 0.9951550
453.8419 1.072736
454.3240 1.138529
454.8061 1.202345
455.2882 1.255678
455.7703 1.330354
456.2524 1.499670
456.7346 1.749164
457.2167 1.965236
457.6988 2.050530
458.1809 2.096883
458.6630 2.294207
459.1451 2.631480
459.6273 2.960623
460.1094 3.108490
460.5915 3.199204
461.0736 3.409198
461.5557 3.839242
462.0378 4.261970
462.5200 4.522108
463.0021 4.671984
463.4842 4.807763
463.9663 5.009605
464.4484 5.170090
464.9305 5.228680
465.4127 5.179550
465.8948 5.096738
466.3769 5.012597
466.8590 4.889798
467.3411 4.701121
467.8232 4.330712
468.3054 4.042749
468.7875 3.890253
469.2696 3.819566
469.7517 3.699384
470.2338 3.520417
470.7159 3.304330
471.1981 3.029991
471.6802 2.688591
472.1623 2.476340
472.6444 2.423919
473.1265 2.424589
473.6086 2.381075
474.0908 2.296347
474.5729 2.208234
475.0550 2.117302
475.5371 2.034005
476.0192 1.979108
476.5013 1.948792
476.9835 1.928163
477.4656 1.941894
477.9477 1.952802
478.4298 1.869659
478.9119 1.684496
479.3940 1.540980
479.8762 1.575182
480.3583 1.714952
480.8404 1.870424
481.3225 2.054325
481.8046 2.201088
482.2867 2.220061
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