#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:43:06 +0300 (Thu, 26 Apr 2018) $
#$Revision: 526 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000078.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_1000078
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        R070253
_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 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            R070253.rod
_rod_data_source.block           3500000
_rod_database.code               1000078
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
122.8708 0.0000000E+00
123.3529 2.037231
123.8350 4.661865
124.3171 5.639404
124.7993 0.7160640
125.2814 2.408203
125.7635 1.661621
126.2456 3.830566
126.7277 7.378662
127.2098 5.094482
127.6920 2.314453
128.1741 5.170898
128.6562 15.26880
129.1383 28.57959
129.6204 39.32031
130.1025 47.74097
130.5847 59.65771
131.0668 80.47461
131.5489 107.2966
132.0310 129.9666
132.5131 145.5671
132.9952 156.9573
133.4774 168.5620
133.9595 180.3713
134.4416 187.9414
134.9237 186.8547
135.4058 176.3938
135.8879 162.1914
136.3701 141.4456
136.8522 119.7158
137.3343 99.54834
137.8164 81.56470
138.2985 66.01855
138.7806 53.42285
139.2628 45.61377
139.7449 37.60449
140.2270 25.21826
140.7091 14.01733
141.1912 10.27441
141.6733 16.79785
142.1555 29.92871
142.6376 37.05371
143.1197 30.54443
143.6018 26.05786
144.0839 25.70972
144.5660 28.36230
145.0482 32.18921
145.5303 36.23315
146.0124 40.45874
146.4945 44.73706
146.9766 50.02783
147.4587 54.44507
147.9409 57.48462
148.4230 59.06689
148.9051 58.48022
149.3872 53.21753
149.8693 45.38477
150.3514 44.96143
150.8336 59.14893
151.3157 76.49658
151.7978 85.99390
152.2799 86.49585
152.7620 85.96509
153.2441 90.66309
153.7263 98.50171
154.2084 106.3525
154.6905 111.9287
155.1726 116.9634
155.6547 125.7888
156.1368 140.3008
156.6190 155.2766
157.1011 167.5452
157.5832 178.1428
158.0653 189.2942
158.5474 203.4829
159.0295 220.2051
159.5117 232.8948
159.9938 242.3687
160.4759 246.1023
160.9580 241.0535
161.4401 229.2109
161.9222 215.3950
162.4044 204.0286
162.8865 195.7361
163.3686 185.7007
163.8507 171.8628
164.3328 158.0930
164.8149 145.2666
165.2971 133.8408
165.7792 124.8516
166.2613 119.6234
166.7434 119.7805
167.2255 119.4966
167.7076 114.7288
168.1898 112.2340
168.6719 118.1896
169.1540 133.3909
169.6361 152.1819
170.1182 166.6602
170.6003 174.5826
171.0825 183.5411
171.5646 192.1101
172.0467 202.4979
172.5288 218.3488
173.0109 241.2004
173.4930 266.5645
173.9752 287.2874
174.4573 303.4802
174.9394 317.8578
175.4215 328.8234
175.9036 338.6021
176.3857 353.9246
176.8679 381.1860
177.3500 407.4679
177.8321 415.2045
178.3142 403.6333
178.7963 388.1294
179.2784 377.7903
179.7606 371.7407
180.2427 363.5764
180.7248 348.8308
181.2069 332.9297
181.6890 317.9080
182.1711 303.6543
182.6533 295.2542
183.1354 300.8768
183.6175 323.0428
184.0996 340.3344
184.5817 341.2642
185.0638 339.7292
185.5460 343.5452
186.0281 354.3969
186.5102 368.9166
186.9923 382.6490
187.4744 395.2555
187.9565 407.9241
188.4387 422.7424
188.9208 436.5739
189.4029 446.3988
189.8850 451.4945
190.3671 454.2853
190.8492 459.6042
191.3314 470.0980
191.8135 478.7860
192.2956 484.5332
192.7777 488.8682
193.2598 493.4210
193.7419 498.7766
194.2241 503.9287
194.7062 506.4377
195.1883 501.8853
195.6704 499.6981
196.1525 501.6339
196.6346 505.5419
197.1168 508.9250
197.5989 510.6868
198.0810 511.4567
198.5631 513.0596
199.0452 516.3477
199.5273 519.2837
200.0095 521.0876
200.4916 522.3928
200.9737 523.6865
201.4558 524.7191
201.9379 526.8545
202.4200 535.0746
202.9022 554.9426
203.3843 570.2388
203.8664 569.6569
204.3485 559.2844
204.8306 556.4600
205.3128 570.2394
205.7949 594.5500
206.2770 614.9679
206.7591 630.1743
207.2412 644.9589
207.7233 662.4216
208.2055 682.1835
208.6876 701.8689
209.1697 721.6697
209.6518 739.3040
210.1339 752.4899
210.6160 760.7998
211.0982 765.7002
211.5803 768.2800
212.0624 768.7332
212.5445 766.8223
213.0266 763.8340
213.5087 756.7329
213.9909 741.8491
214.4730 718.0031
214.9551 690.6748
215.4372 666.3943
215.9193 645.8350
216.4014 623.8182
216.8836 597.0732
217.3657 569.1814
217.8478 541.8367
218.3299 515.3944
218.8120 489.4999
219.2941 464.2426
219.7763 439.5522
220.2584 415.7661
220.7405 392.5984
221.2226 370.9996
221.7047 352.0315
222.1868 335.5730
222.6690 319.6385
223.1511 301.2358
223.6332 277.4381
224.1153 258.8195
224.5974 250.5453
225.0795 244.1238
225.5617 232.8073
226.0438 214.9501
226.5259 194.7297
227.0080 179.1952
227.4901 169.8708
227.9722 163.2009
228.4544 162.7482
228.9365 162.3353
229.4186 156.0093
229.9007 142.5693
230.3828 126.6426
230.8649 116.4836
231.3471 116.2009
231.8292 115.5566
232.3113 115.4078
232.7934 114.4620
233.2755 110.5309
233.7576 103.3650
234.2398 95.97827
234.7219 93.71887
235.2040 101.9755
235.6861 105.7113
236.1682 101.2605
236.6503 94.37366
237.1325 89.83606
237.6146 88.99658
238.0967 90.88293
238.5788 94.53101
239.0609 102.0671
239.5430 106.0265
240.0252 101.6388
240.5073 95.77209
240.9894 96.50537
241.4715 105.7201
241.9536 116.9900
242.4357 121.4969
242.9179 117.5538
243.4000 114.0563
243.8821 112.2343
244.3642 111.0627
244.8463 108.7437
245.3284 104.7709
245.8106 101.9270
246.2927 104.0083
246.7748 111.1433
247.2569 118.8025
247.7390 129.9962
248.2211 139.8187
248.7033 141.1058
249.1854 132.0756
249.6675 120.0237
250.1496 111.0165
250.6317 104.8037
251.1138 101.6423
251.5960 104.4012
252.0781 109.0563
252.5602 109.6488
253.0423 104.9794
253.5244 100.2561
254.0065 102.9738
254.4887 109.7706
254.9708 110.4855
255.4529 97.31311
255.9350 78.76196
256.4171 66.94983
256.8992 63.15735
257.3813 61.83679
257.8635 59.38416
258.3456 56.68408
258.8277 55.46094
259.3098 57.90137
259.7919 61.09753
260.2740 61.30322
260.7562 58.58667
261.2383 52.55139
261.7204 37.37158
262.2025 20.01843
262.6846 9.798584
263.1667 11.88098
263.6489 19.15955
264.1310 22.08936
264.6131 20.25366
265.0952 15.85107
265.5773 6.644531
266.0594 3.347290
266.5416 10.05847
267.0237 11.92297
267.5058 11.46265
267.9879 11.71655
268.4700 12.60889
268.9521 14.50562
269.4343 19.21533
269.9164 24.10815
270.3985 26.94836
270.8806 27.11597
271.3627 26.10181
271.8448 25.57886
272.3270 25.58557
272.8091 25.93604
273.2912 27.07410
273.7733 28.26477
274.2554 29.58923
274.7375 30.98499
275.2197 31.09802
275.7018 27.92151
276.1839 20.90161
276.6660 14.26599
277.1481 6.928955
277.6302 1.458862
278.1124 0.6557620
278.5945 4.033447
279.0766 7.452759
279.5587 6.052246
280.0408 0.9636230
280.5229 5.603394
281.0051 3.939331
281.4872 2.898682
281.9693 6.526978
282.4514 13.75366
282.9335 20.29297
283.4156 21.50391
283.8978 17.19250
284.3799 16.88489
284.8620 24.64600
285.3441 32.59692
285.8262 38.18884
286.3083 41.83716
286.7905 44.68445
287.2726 47.02393
287.7547 49.16370
288.2368 54.36816
288.7189 66.41516
289.2010 77.12109
289.6832 86.06921
290.1653 91.96655
290.6474 92.02893
291.1295 83.57935
291.6116 69.91589
292.0938 64.81958
292.5759 74.21143
293.0580 84.44226
293.5401 93.97241
294.0222 102.3695
294.5043 109.1780
294.9865 114.1921
295.4686 117.6720
295.9507 120.0627
296.4328 120.3750
296.9149 121.3718
297.3970 122.5529
297.8792 124.8882
298.3613 130.6580
298.8434 140.1682
299.3255 149.4119
299.8076 150.3683
300.2897 135.7521
300.7719 129.6179
301.2540 138.1798
301.7361 150.4091
302.2182 160.3011
302.7003 166.4266
303.1824 170.1216
303.6646 172.7283
304.1467 173.8896
304.6288 175.2343
305.1109 177.9131
305.5930 179.7734
306.0751 178.2578
306.5573 174.5186
307.0394 172.7438
307.5215 177.7537
308.0036 190.4443
308.4857 196.7595
308.9678 187.8829
309.4500 181.0592
309.9321 183.8610
310.4142 192.5149
310.8963 198.5107
311.3784 195.6337
311.8605 185.3168
312.3427 179.0320
312.8248 181.5421
313.3069 182.6655
313.7890 180.8381
314.2711 176.5024
314.7532 168.9113
315.2354 157.4089
315.7175 145.4214
316.1996 143.9717
316.6817 164.9663
317.1638 177.5645
317.6459 173.9376
318.1281 163.8667
318.6102 154.6743
319.0923 149.0480
319.5744 147.2716
320.0565 150.6229
320.5386 162.5297
321.0208 171.6112
321.5029 177.4264
321.9850 180.7640
322.4671 179.8589
322.9492 175.7964
323.4313 173.6553
323.9135 179.7958
324.3956 196.7479
324.8777 209.0985
325.3598 211.3442
325.8419 214.3311
326.3240 223.2356
326.8062 236.6031
327.2883 249.3265
327.7704 257.0660
328.2525 260.4288
328.7346 268.4666
329.2168 286.6968
329.6989 303.8103
330.1810 315.8036
330.6631 325.2036
331.1452 335.7732
331.6273 349.6202
332.1095 365.8107
332.5916 381.7218
333.0737 398.7008
333.5558 413.2860
334.0379 423.4490
334.5201 432.4756
335.0022 444.5819
335.4843 460.8643
335.9664 476.4116
336.4485 482.5592
336.9306 475.7227
337.4128 470.4155
337.8949 468.5065
338.3770 468.4156
338.8591 470.1746
339.3412 473.2490
339.8233 475.6958
340.3055 476.7010
340.7876 476.8142
341.2697 468.8840
341.7518 441.8683
342.2339 417.4319
342.7160 406.2177
343.1982 404.4661
343.6803 401.9882
344.1624 391.2452
344.6445 374.3588
345.1266 362.1494
345.6087 357.0732
346.0909 352.9631
346.5730 347.6173
347.0551 341.9077
347.5372 337.3060
348.0193 334.6566
348.5014 332.2932
348.9836 326.2250
349.4657 314.5157
349.9478 305.7627
350.4299 303.4325
350.9120 304.1594
351.3941 306.4004
351.8763 309.7764
352.3584 313.1763
352.8405 314.3503
353.3226 313.1320
353.8047 316.1654
354.2868 327.8835
354.7690 340.6235
355.2511 348.5007
355.7332 352.5002
356.2153 357.8015
356.6974 368.0596
357.1795 382.3855
357.6617 397.7269
358.1438 415.0819
358.6259 431.6377
359.1080 442.9844
359.5901 452.4049
360.0722 466.0920
360.5544 488.0393
361.0365 513.2642
361.5186 535.5590
362.0007 554.8154
362.4828 571.9705
362.9649 587.2307
363.4471 600.1327
363.9292 609.9725
364.4113 616.3501
364.8934 622.7853
365.3755 632.1077
365.8576 643.4786
366.3398 653.1747
366.8219 659.5363
367.3040 665.5669
367.7861 676.3430
368.2682 691.6906
368.7503 703.4811
369.2325 703.8911
369.7146 699.8066
370.1967 704.4009
370.6788 719.9487
371.1609 735.9303
371.6430 742.8322
372.1252 743.5477
372.6073 747.7892
373.0894 759.9829
373.5715 773.7385
374.0536 782.8567
374.5357 788.3759
375.0179 796.8547
375.5000 812.3380
375.9821 832.0045
376.4642 849.0850
376.9463 862.6746
377.4284 875.5283
377.9106 888.3217
378.3927 901.0734
378.8748 913.4457
379.3569 925.1681
379.8390 937.7959
380.3211 954.7638
380.8033 977.9951
381.2854 994.6638
381.7675 999.4265
382.2496 1000.413
382.7317 1003.898
383.2138 1010.114
383.6960 1016.265
384.1781 1020.838
384.6602 1023.566
385.1423 1020.997
385.6244 1012.579
386.1065 1000.606
386.5887 984.8517
387.0708 966.2550
387.5529 946.1979
388.0350 925.2510
388.5171 903.1389
388.9992 879.2479
389.4814 855.1066
389.9635 826.2643
390.4456 788.7354
390.9277 749.2670
391.4098 712.9049
391.8919 680.6008
392.3741 650.3909
392.8562 620.6346
393.3383 591.4645
393.8204 560.7688
394.3025 527.9811
394.7846 494.3600
395.2668 458.7710
395.7489 422.7008
396.2310 388.3789
396.7131 356.9330
397.1952 328.5636
397.6773 304.0743
398.1595 286.1482
398.6416 267.6942
399.1237 245.9243
399.6058 224.3845
400.0879 205.8329
400.5700 190.9805
401.0522 179.1139
401.5343 170.4020
402.0164 165.9951
402.4985 158.0231
402.9806 142.0110
403.4627 126.2598
403.9449 114.8672
404.4270 106.6989
404.9091 98.17200
405.3912 86.21240
405.8733 72.69751
406.3554 63.64941
406.8376 59.70337
407.3197 58.56287
407.8018 63.09869
408.2839 68.19214
408.7660 68.04840
409.2481 60.76361
409.7303 51.09271
410.2124 43.87067
410.6945 38.88843
411.1766 32.02582
411.6587 19.53931
412.1408 8.780884
412.6230 8.184143
413.1051 16.31494
413.5872 22.61450
414.0693 21.97308
414.5514 17.03778
415.0335 11.02509
415.5157 3.863892
415.9978 1.561096
416.4799 2.584473
416.9620 0.4639280
417.4441 0.6010130
417.9262 0.6986690
418.4084 0.6027830
418.8905 4.697144
419.3726 10.42249
419.8547 14.35217
420.3368 14.93292
420.8189 14.62549
421.3011 18.21674
421.7832 27.72235
422.2653 32.34833
422.7474 28.21887
423.2295 20.57062
423.7116 11.72852
424.1938 2.945618
424.6759 1.824768
425.1580 1.128601
425.6401 11.28503
426.1222 19.04779
426.6043 24.99957
427.0865 28.33533
427.5686 27.95398
428.0507 25.13110
428.5328 21.21454
429.0149 16.76300
429.4970 12.34638
429.9792 8.969116
430.4613 7.067688
430.9434 5.282715
431.4255 2.262024
431.9076 0.4708860
432.3897 2.349915
432.8719 6.943237
433.3540 11.01025
433.8361 11.95343
434.3182 10.15656
434.8003 8.319275
435.2824 6.012451
435.7646 4.366821
436.2467 4.724121
436.7288 5.298523
437.2109 3.808533
437.6930 0.4860840
438.1751 5.341858
438.6573 7.317932
439.1394 6.056519
439.6215 7.284546
440.1036 15.20203
440.5857 21.86328
441.0678 21.25800
441.5500 14.89209
442.0321 8.720337
442.5142 5.629944
442.9963 4.659790
443.4784 4.040649
443.9605 3.704590
444.4427 4.348755
444.9248 7.360535
445.4069 11.04572
445.8890 11.81787
446.3711 7.611572
446.8532 5.883545
447.3354 14.21100
447.8175 27.59436
448.2996 34.65247
448.7817 32.43402
449.2638 26.35211
449.7459 21.24536
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