#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:36:36 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1188 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000604.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_1000604
loop_
_publ_author_name
'Redhammer, G. J.'
'Tippelt, G.'
'Roth, G.'
'Amthauer, G.'
_publ_section_title
;
 Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
 Single-crystal X-ray diffraction at 25 deg C and high temperature X-ray
 powder diffraction (25 C <= T <= 1000 C) Sample: bx000_1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              405
_journal_page_last               420
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source        R130105
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_name_mineral           Brownmillerite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4268
_cell_length_b                   14.7631
_cell_length_c                   5.5969
_cell_volume                     448.403
_exptl_crystal_density_diffrn    4.027
_cod_database_code               9003336
_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            R130105.rod
_rod_data_source.block           3500000
_rod_database.code               1000604
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 9003336 COD http://www.crystallography.net/cod/9003336.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
102.2883 0.0000000E+00
102.7704 0.1379390
103.2525 0.5993650
103.7346 1.027832
104.2167 1.798096
104.6988 2.871826
105.1810 3.988892
105.6631 4.965210
106.1452 5.313721
106.6273 4.892700
107.1094 4.371460
107.5915 2.773193
108.0737 1.358643
108.5558 0.5715330
109.0379 0.3736570
109.5200 0.7271730
110.0021 1.817261
110.4842 3.958252
110.9664 5.175415
111.4485 3.503906
111.9306 2.484619
112.4127 4.374756
112.8948 9.157104
113.3769 14.81104
113.8591 18.52209
114.3412 18.93750
114.8233 19.45288
115.3054 20.35217
115.7875 21.24744
116.2696 21.64233
116.7517 21.30359
117.2339 20.69678
117.7160 21.20850
118.1981 23.00696
118.6802 25.26721
119.1623 28.06946
119.6444 31.01074
120.1266 33.18335
120.6087 34.45093
121.0908 34.44067
121.5729 32.49072
122.0550 27.46533
122.5371 22.30798
123.0193 19.97937
123.5014 20.84583
123.9835 21.67261
124.4656 20.54700
124.9477 18.76233
125.4298 17.43408
125.9120 17.04248
126.3941 17.25378
126.8762 17.44800
127.3583 17.62012
127.8404 17.61926
128.3225 17.52527
128.8047 17.65430
129.2868 17.85718
129.7689 17.68689
130.2510 17.22327
130.7331 17.97144
131.2152 19.80920
131.6974 21.00391
132.1795 21.41248
132.6616 21.62317
133.1437 21.51794
133.6258 20.46155
134.1079 18.10205
134.5901 16.80432
135.0722 17.10693
135.5543 18.09497
136.0364 19.28137
136.5185 20.60327
137.0006 21.63989
137.4828 22.16565
137.9649 22.49646
138.4470 22.18640
138.9291 20.53760
139.4112 18.58069
139.8933 17.38672
140.3755 17.21350
140.8576 17.52429
141.3397 17.64441
141.8218 17.57495
142.3039 17.78040
142.7860 18.77869
143.2681 20.39514
143.7503 21.79626
144.2324 23.08423
144.7145 23.68958
145.1966 23.02600
145.6787 21.11084
146.1608 18.96008
146.6430 17.43518
147.1251 16.60718
147.6072 15.88025
148.0893 15.23035
148.5714 14.62646
149.0535 14.06726
149.5357 13.54797
150.0178 12.93176
150.4999 11.94214
150.9820 10.23645
151.4641 8.883057
151.9462 7.841309
152.4284 7.128540
152.9105 7.024658
153.3926 7.595825
153.8747 8.336914
154.3568 7.962036
154.8389 4.996948
155.3211 2.612549
155.8032 1.177124
156.2853 0.3098140
156.7674 0.3289790
157.2495 0.9102780
157.7316 1.505249
158.2138 2.461670
158.6959 4.530396
159.1780 6.137085
159.6601 6.750488
160.1422 5.885620
160.6243 4.670410
161.1065 3.198364
161.5886 1.654053
162.0707 0.7510990
162.5528 0.9786380
163.0349 1.325562
163.5170 1.357788
163.9991 1.063721
164.4813 0.2813720
164.9634 1.524170
165.4455 3.793945
165.9276 5.237549
166.4097 5.460205
166.8918 5.016479
167.3740 4.355469
167.8561 3.383057
168.3382 2.641968
168.8203 2.627319
169.3024 2.983032
169.7845 3.299683
170.2667 3.280273
170.7488 3.212280
171.2309 4.010498
171.7130 6.665283
172.1951 8.296875
172.6772 6.954224
173.1594 4.222900
173.6415 2.401123
174.1236 3.059570
174.6057 5.716431
175.0878 7.449585
175.5699 7.704834
176.0521 7.562134
176.5342 7.006958
177.0163 6.295410
177.4984 5.859131
177.9805 6.076416
178.4626 6.955566
178.9448 7.298462
179.4269 6.613281
179.9090 5.877319
180.3911 5.025391
180.8732 4.311523
181.3553 4.322510
181.8375 5.692505
182.3196 8.668457
182.8017 10.45789
183.2838 10.39441
183.7659 10.01428
184.2480 10.03284
184.7301 10.45874
185.2123 10.90527
185.6944 10.98706
186.1765 10.63257
186.6586 10.56421
187.1407 11.01562
187.6228 11.56946
188.1050 11.87927
188.5871 11.91626
189.0692 11.97534
189.5513 12.48889
190.0334 13.42383
190.5155 13.77881
190.9977 12.90576
191.4798 11.65222
191.9619 11.12378
192.4440 11.60107
192.9261 12.05261
193.4082 10.97070
193.8904 8.894775
194.3725 7.605469
194.8546 7.980835
195.3367 9.443726
195.8188 10.98718
196.3009 12.72559
196.7831 14.08789
197.2652 14.45239
197.7473 14.12109
198.2294 13.82642
198.7115 14.17810
199.1936 14.93408
199.6758 14.94446
200.1579 13.46545
200.6400 12.26404
201.1221 12.42920
201.6042 13.58887
202.0863 14.82703
202.5685 15.49158
203.0506 15.61548
203.5327 15.81177
204.0148 16.21021
204.4969 16.54321
204.9790 16.66968
205.4612 16.64221
205.9433 16.61035
206.4254 16.73877
206.9075 17.05103
207.3896 17.06860
207.8717 16.29285
208.3539 15.65784
208.8360 15.63147
209.3181 16.03613
209.8002 16.33545
210.2823 16.00037
210.7644 14.92920
211.2466 14.29993
211.7287 14.69836
212.2108 14.94946
212.6929 14.34326
213.1750 13.04517
213.6571 11.74207
214.1393 11.06995
214.6214 11.11914
215.1035 11.30701
215.5856 12.09131
216.0677 12.56055
216.5498 12.17944
217.0320 11.00464
217.5141 9.397339
217.9962 7.656494
218.4783 5.764771
218.9604 4.204590
219.4425 2.574341
219.9247 1.509277
220.4068 1.780029
220.8889 3.203369
221.3710 4.434204
221.8531 4.250488
222.3352 2.547485
222.8174 1.243042
223.2995 0.5598140
223.7816 2.0752000E-02
224.2637 0.8458250
224.7458 2.045654
225.2279 2.985596
225.7100 3.023193
226.1922 2.293091
226.6743 1.984985
227.1564 2.622559
227.6385 3.407837
228.1206 3.542114
228.6027 2.972778
229.0849 2.283569
229.5670 1.912354
230.0491 1.771118
230.5312 1.562622
231.0133 1.285156
231.4954 0.9512940
231.9776 0.3811040
232.4597 0.4997560
232.9418 1.284424
233.4239 1.377197
233.9060 1.266724
234.3881 1.737427
234.8703 3.118164
235.3524 5.053345
235.8345 7.236450
236.3166 9.819092
236.7987 12.07605
237.2808 13.34155
237.7630 14.15649
238.2451 15.10986
238.7272 16.45850
239.2093 17.92236
239.6914 18.90137
240.1735 19.10791
240.6557 19.80676
241.1378 21.80066
241.6199 24.35754
242.1020 26.82983
242.5841 28.97656
243.0662 31.00684
243.5484 33.33911
244.0305 36.17773
244.5126 38.75085
244.9947 40.42383
245.4768 41.97913
245.9589 44.17310
246.4410 47.29248
246.9232 50.79846
247.4053 53.75940
247.8874 55.85388
248.3695 58.15747
248.8516 61.06335
249.3337 64.08606
249.8159 66.81152
250.2980 69.13123
250.7801 71.28918
251.2622 73.73364
251.7443 76.61865
252.2264 79.40063
252.7086 81.93018
253.1907 84.43225
253.6728 87.06494
254.1549 89.86731
254.6370 92.79773
255.1191 95.83118
255.6013 99.04578
256.0834 102.1719
256.5655 105.3398
257.0476 108.3546
257.5297 111.0872
258.0118 113.5071
258.4940 115.7070
258.9761 117.8159
259.4582 119.8820
259.9403 121.7262
260.4224 124.0608
260.9045 125.7126
261.3867 125.7570
261.8688 124.2227
262.3509 121.9551
262.8330 119.9165
263.3151 118.2891
263.7972 116.1727
264.2794 113.3391
264.7615 110.3263
265.2436 107.2913
265.7257 104.3297
266.2078 101.6318
266.6899 99.47900
267.1721 98.09534
267.6542 95.78674
268.1363 91.93921
268.6184 87.92786
269.1005 84.33203
269.5826 81.18665
270.0648 78.27734
270.5469 75.36792
271.0290 72.44775
271.5111 70.42957
271.9932 70.07922
272.4753 69.68311
272.9575 68.41663
273.4396 66.48547
273.9217 64.59045
274.4038 63.23474
274.8859 62.35046
275.3680 61.09021
275.8501 58.98181
276.3322 57.09338
276.8144 55.47717
277.2965 54.33643
277.7786 54.36450
278.2607 56.20947
278.7428 59.13477
279.2249 59.81140
279.7071 56.64539
280.1892 53.59949
280.6713 51.60632
281.1534 50.39648
281.6355 49.54456
282.1176 48.89209
282.5998 48.36255
283.0819 47.83838
283.5640 47.37744
284.0461 46.91980
284.5282 46.10022
285.0103 45.32373
285.4925 45.42224
285.9746 46.78418
286.4567 48.56604
286.9388 49.19763
287.4209 48.27893
287.9030 47.65234
288.3852 47.73535
288.8673 48.21204
289.3494 48.72864
289.8315 49.20923
290.3136 49.71399
290.7957 50.37268
291.2779 51.22913
291.7600 51.82849
292.2421 51.94373
292.7242 51.88086
293.2063 51.93896
293.6884 52.15405
294.1706 52.35095
294.6527 52.16589
295.1348 51.65063
295.6169 52.21521
296.0990 55.15491
296.5811 58.29272
297.0633 59.81763
297.5454 59.74939
298.0275 59.36304
298.5096 59.54749
298.9917 60.16663
299.4738 60.33679
299.9560 59.29175
300.4381 58.50146
300.9202 59.21997
301.4023 61.09436
301.8844 62.45459
302.3665 62.30054
302.8487 61.10339
303.3308 60.38306
303.8129 60.47058
304.2950 60.43689
304.7771 59.65393
305.2592 58.41663
305.7414 57.59021
306.2235 57.64160
306.7056 57.98853
307.1877 57.47131
307.6698 55.99817
308.1519 54.35461
308.6341 52.83276
309.1162 51.30273
309.5983 49.31238
310.0804 46.57788
310.5625 44.14917
311.0446 43.89844
311.5268 45.89539
312.0089 47.18982
312.4910 46.74121
312.9731 45.50317
313.4552 44.60266
313.9373 44.21094
314.4195 43.85168
314.9016 43.03418
315.3837 41.78613
315.8658 40.76245
316.3479 39.97339
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317.3121 39.14465
317.7943 39.22021
318.2764 39.03784
318.7585 38.16467
319.2406 36.65894
319.7227 35.10901
320.2048 33.05554
320.6870 31.22693
321.1691 30.38574
321.6512 30.31775
322.1333 30.01318
322.6154 28.93188
323.0975 27.41992
323.5797 26.43091
324.0618 26.19299
324.5439 25.81458
325.0260 24.62927
325.5081 23.08301
325.9902 22.14734
326.4724 22.22510
326.9545 22.78906
327.4366 22.97375
327.9187 22.67786
328.4008 22.53955
328.8829 22.89014
329.3651 23.37378
329.8472 23.45715
330.3293 23.04224
330.8114 22.69470
331.2935 23.09302
331.7756 24.33752
332.2578 25.19250
332.7399 25.42883
333.2220 25.34985
333.7041 24.88135
334.1862 24.15417
334.6683 23.92688
335.1505 24.90625
335.6326 26.83594
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336.5968 27.73279
337.0789 27.27490
337.5610 26.75110
338.0432 26.16895
338.5253 25.66925
339.0074 25.38562
339.4895 25.26984
339.9716 24.96906
340.4537 24.33594
340.9359 23.64246
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342.3822 21.63025
342.8643 21.95343
343.3464 22.35437
343.8286 21.98413
344.3107 20.33099
344.7928 19.45789
345.2749 20.21252
345.7570 21.17072
346.2391 20.99829
346.7213 19.73541
347.2034 18.66083
347.6855 19.13165
348.1676 21.28381
348.6497 21.59833
349.1318 18.32599
349.6140 15.31195
350.0961 14.51123
350.5782 15.29663
351.0603 15.97833
351.5424 15.54028
352.0245 14.33545
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353.9530 16.47968
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355.8815 17.63721
356.3636 17.50854
356.8457 17.21710
357.3278 16.80060
357.8099 16.09113
358.2920 15.38275
358.7741 15.05237
359.2563 15.01398
359.7384 14.69464
360.2205 13.39630
360.7026 10.89893
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361.6668 10.73804
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362.6311 11.17291
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364.0774 8.786926
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365.5238 10.84485
366.0059 10.76801
366.4880 9.002625
366.9701 6.943542
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367.9344 6.944214
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369.8628 8.360229
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372.7555 1.032043
373.2376 1.587341
373.7198 3.018860
374.2019 2.642517
374.6840 1.721008
375.1661 5.4565001E-02
375.6482 1.908203
376.1303 2.513672
376.6125 0.9848020
377.0946 1.574341
377.5767 2.568604
378.0588 1.348511
378.5409 0.4114380
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379.9873 1.974915
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380.9515 3.226196
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381.9157 3.480530
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382.8800 2.253967
383.3621 1.400391
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384.3263 1.105835
384.8084 1.149170
385.2906 0.9432980
385.7727 0.5948490
386.2548 0.3463750
386.7369 0.2090450
387.2190 0.1168820
387.7011 6.0851999E-02
388.1833 0.1774290
388.6654 3.1799000E-02
389.1475 0.7561650
389.6296 1.542297
390.1117 2.007690
390.5938 2.176025
391.0760 2.214539
391.5581 2.159546
392.0402 2.001160
392.5223 1.680115
393.0044 1.168823
393.4865 0.7779540
393.9687 0.8011470
394.4508 0.9600220
394.9329 0.6699220
395.4150 0.2061770
395.8971 0.9038090
396.3792 0.5281980
396.8614 0.7857670
397.3435 1.372498
397.8256 1.077087
398.3077 0.1281130
398.7898 1.909729
399.2719 4.605469
399.7540 6.442322
400.2361 6.571594
400.7183 5.487671
401.2004 4.534729
401.6825 3.316040
402.1646 2.860901
402.6467 3.999878
403.1288 5.700745
403.6110 6.751282
404.0931 6.888000
404.5752 6.673035
405.0573 6.719604
405.5394 7.041016
406.0215 7.667664
406.5037 9.394287
406.9858 10.64587
407.4679 10.20099
407.9500 8.617065
408.4321 7.432434
408.9142 7.660034
409.3964 8.878418
409.8785 9.116394
410.3606 6.983704
410.8427 5.650452
411.3248 5.820862
411.8069 6.638367
412.2891 7.286438
412.7712 7.550354
413.2533 7.757324
413.7354 8.468201
414.2175 9.999512
414.6996 10.74988
415.1818 9.830139
415.6639 8.939758
416.1460 8.899353
416.6281 9.430847
417.1102 9.745117
417.5923 9.250977
418.0745 8.250732
418.5566 7.772766
419.0387 7.972717
419.5208 8.381226
420.0029 9.044006
420.4850 9.736877
420.9672 10.36633
421.4493 10.92474
421.9314 11.05817
422.4135 10.08398
422.8956 8.083984
423.3777 6.757324
423.8599 6.786682
424.3420 6.958191
424.8241 6.011414
425.3062 4.335510
425.7883 3.356262
426.2704 4.226807
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