#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:18:01 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1074 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000517.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_1000517
loop_
_publ_author_name
'Weber, S. U.'
'Grodzicki, M.'
'Lottermoser, W.'
'Redhammer, G. J.'
'Tippelt, G.'
'Ponahlo, J.'
'Amthauer, G.'
_publ_section_title
;
 57Fe Mossbauer spectroscopy, X-ray single-crystal diffractometry, and
 electronic structure calculations on natural alexandrite Locality:
 Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia Note: changed
 O1(z) from .788822 to .78822
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              507
_journal_page_last               515
_journal_paper_doi               10.1007/s00269-007-0166-6
_journal_volume                  34
_journal_year                    2007
_chemical_compound_source        X080004
_chemical_formula_sum            'Al1.98 Be Cr0.02 O4'
_chemical_name_mineral           Chrysoberyl
_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                   9.4082
_cell_length_b                   5.4790
_cell_length_c                   4.4288
_cell_volume                     228.294
_exptl_crystal_density_diffrn    3.709
_cod_original_formula_sum        'Al1.98 Cr.02 Be O4'
_cod_database_code               9010926
_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            X080004.rod
_rod_data_source.block           3500000
_rod_database.code               1000517
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 9010926 COD http://www.crystallography.net/cod/9010926.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
92.93628 0.0000000E+00
93.41840 0.4494170
93.90051 0.4367680
94.38263 8.3388999E-02
94.86475 0.8353270
95.34686 2.429916
95.82898 4.277145
96.31110 5.094788
96.79321 4.173218
97.27533 3.014618
97.75745 1.792435
98.23956 0.5891420
98.72168 0.1191410
99.20380 0.2621460
99.68591 0.1138610
100.1680 8.3176002E-02
100.6501 0.3443910
101.1323 0.5567470
101.6144 0.5846860
102.0965 0.3731540
102.5786 0.7346650
103.0607 2.000534
103.5428 3.550323
104.0250 4.338867
104.5071 4.006088
104.9892 3.503372
105.4713 3.184357
105.9534 3.183258
106.4355 3.064163
106.9177 2.694107
107.3998 2.199768
107.8819 1.972275
108.3640 2.167343
108.8461 2.506454
109.3282 2.867126
109.8104 3.046326
110.2925 3.468735
110.7746 4.145203
111.2567 5.072250
111.7388 6.258148
112.2209 8.257828
112.7031 10.20673
113.1852 11.52753
113.6673 11.47391
114.1494 11.37141
114.6315 11.59012
115.1136 12.15518
115.5958 12.70061
116.0779 13.01205
116.5600 13.27310
117.0421 13.68810
117.5242 14.43976
118.0063 15.28404
118.4885 16.02994
118.9706 16.59929
119.4527 17.41461
119.9348 19.00490
120.4169 20.99022
120.8990 22.69925
121.3812 23.39603
121.8633 23.83765
122.3454 24.81911
122.8275 26.67253
123.3096 28.55940
123.7917 29.79694
124.2739 30.45938
124.7560 30.81975
125.2381 30.62213
125.7202 30.30260
126.2023 30.62961
126.6844 31.90149
127.1666 33.71709
127.6487 36.00330
128.1308 38.69229
128.6129 40.58171
129.0950 39.91809
129.5771 37.45284
130.0593 35.93849
130.5414 36.62962
131.0235 38.62286
131.5056 39.48715
131.9877 38.43753
132.4698 35.93619
132.9520 33.11049
133.4341 30.01050
133.9162 27.79683
134.3983 27.14694
134.8804 27.83719
135.3625 28.22943
135.8447 28.28787
136.3268 28.17691
136.8089 28.10326
137.2910 28.07088
137.7731 28.05788
138.2552 28.19978
138.7374 28.60002
139.2195 28.24275
139.7016 26.91423
140.1837 25.03477
140.6658 23.39209
141.1479 21.80975
141.6301 20.78424
142.1122 20.68030
142.5943 22.02217
143.0764 22.81700
143.5585 22.91225
144.0406 22.44699
144.5228 21.87718
145.0049 21.11868
145.4870 20.36571
145.9691 19.75769
146.4512 19.26608
146.9333 18.86737
147.4155 18.79471
147.8976 18.95242
148.3797 18.38696
148.8618 16.10709
149.3439 13.80194
149.8260 12.55783
150.3082 13.39012
150.7903 14.13127
151.2724 14.62138
151.7545 14.85750
152.2366 14.95363
152.7188 14.89795
153.2009 14.68875
153.6830 14.31165
154.1651 13.52992
154.6472 12.86568
155.1293 12.49344
155.6115 12.45595
156.0936 12.35960
156.5757 11.97365
157.0578 11.54013
157.5399 11.33144
158.0220 11.81747
158.5042 12.18130
158.9863 12.01506
159.4684 11.14680
159.9505 10.47649
160.4326 10.54028
160.9147 10.93839
161.3969 11.07712
161.8790 10.55461
162.3611 9.865723
162.8432 9.222427
163.3253 8.605469
163.8074 8.202606
164.2896 8.394730
164.7717 8.861038
165.2538 8.963028
165.7359 8.085693
166.2180 6.918167
166.7001 5.916153
167.1823 5.081482
167.6644 4.620865
168.1465 4.805664
168.6286 5.495590
169.1107 6.300232
169.5928 7.538605
170.0750 8.561600
170.5571 8.616165
171.0392 7.139008
171.5213 5.319427
172.0034 3.900635
172.4855 2.902695
172.9677 2.441055
173.4498 3.115494
173.9319 4.237015
174.4140 4.775177
174.8961 4.134308
175.3782 3.182175
175.8604 2.887772
176.3425 3.188812
176.8246 3.575684
177.3067 3.775208
177.7888 3.782150
178.2709 3.566345
178.7531 2.970871
179.2352 2.261002
179.7173 1.838837
180.1994 1.693680
180.6815 1.647018
181.1636 1.359619
181.6458 1.010788
182.1279 1.196243
182.6100 2.660782
183.0921 4.542679
183.5742 4.844894
184.0563 3.498856
184.5385 1.880127
185.0206 1.364441
185.5027 1.779236
185.9848 2.345215
186.4669 2.991058
186.9490 3.565155
187.4312 3.531342
187.9133 2.832581
188.3954 1.917358
188.8775 1.239029
189.3596 0.7917480
189.8417 0.5048220
190.3239 0.3907780
190.8060 0.4266660
191.2881 0.5119170
191.7702 0.6504970
192.2523 0.8277280
192.7344 1.117508
193.2166 1.519424
193.6987 1.696884
194.1808 1.338776
194.6629 0.5224300
195.1450 0.1810300
195.6271 0.3945920
196.1093 0.8705140
196.5914 1.306122
197.0735 1.727203
197.5556 1.824707
198.0377 1.217606
198.5198 0.1126560
199.0020 0.6972200
199.4841 0.3566440
199.9662 0.4160920
200.4483 0.8472600
200.9304 0.8981170
201.4125 0.8447420
201.8947 0.8447110
202.3768 0.8644710
202.8589 0.6954190
203.3410 0.2791440
203.8231 0.1565700
204.3052 0.1294400
204.7874 0.4590760
205.2695 1.117188
205.7516 1.743668
206.2337 2.336487
206.7158 2.383667
207.1979 1.790421
207.6801 0.8345180
208.1622 6.7078002E-02
208.6443 0.5110930
209.1264 0.9185640
209.6085 1.148605
210.0906 1.281464
210.5728 1.121094
211.0549 0.4539180
211.5370 0.4268650
212.0191 0.7763060
212.5012 0.3912050
212.9833 2.0781999E-02
213.4655 0.1182400
213.9476 0.1720280
214.4297 0.5435030
214.9118 1.115051
215.3939 1.714981
215.8760 1.778793
216.3581 0.9106600
216.8403 0.3034520
217.3224 0.6349490
217.8045 2.347519
218.2866 3.499329
218.7687 3.828003
219.2508 3.656036
219.7330 3.900620
220.2151 4.848785
220.6972 5.673279
221.1793 5.854034
221.6614 4.906021
222.1435 4.640839
222.6257 5.296646
223.1078 6.590210
223.5899 7.799774
224.0720 8.973129
224.5541 9.970734
225.0362 10.70604
225.5184 10.98804
226.0005 11.48619
226.4826 12.26680
226.9647 13.23604
227.4468 14.23221
227.9289 15.52036
228.4111 16.42931
228.8932 16.47614
229.3753 14.83708
229.8574 14.33167
230.3395 15.31067
230.8216 17.38855
231.3038 19.52045
231.7859 21.67030
232.2680 23.85016
232.7501 25.96980
233.2322 27.60555
233.7143 30.14719
234.1965 33.87877
234.6786 38.48141
235.1607 43.25029
235.6428 48.86395
236.1249 53.64673
236.6070 56.68445
237.0892 56.87086
237.5713 57.69376
238.0534 58.91553
238.5355 60.83170
239.0176 64.20018
239.4997 69.26082
239.9819 75.52513
240.4640 83.24036
240.9461 94.65393
241.4282 102.5048
241.9103 107.5645
242.3924 108.8316
242.8746 103.3339
243.3567 87.67259
243.8388 70.41219
244.3209 54.44252
244.8030 39.22061
245.2851 27.20995
245.7673 19.01189
246.2494 13.77284
246.7315 9.785355
247.2136 7.416534
247.6957 5.718369
248.1778 4.372177
248.6600 3.442154
249.1421 2.700424
249.6242 2.138733
250.1063 1.762009
250.5884 1.627457
251.0705 1.949768
251.5527 2.140335
252.0348 1.896759
252.5169 0.9662170
252.9990 0.5490260
253.4811 0.9034580
253.9632 1.596832
254.4454 1.800613
254.9275 1.151398
255.4096 0.7129820
255.8917 0.9613950
256.3738 2.156113
256.8560 2.799332
257.3381 2.829468
257.8202 2.423935
258.3023 1.735977
258.7844 0.4545290
259.2665 0.4049070
259.7487 0.3934330
260.2308 0.6682740
260.7129 1.378479
261.1950 1.725388
261.6771 1.733231
262.1592 1.301727
262.6414 9.5825002E-02
263.1235 0.6741640
263.6056 0.5298160
264.0877 0.6102600
264.5698 1.496445
265.0519 2.202850
265.5341 2.556168
266.0162 2.168533
266.4983 0.6274410
266.9804 0.4268650
267.4625 0.3923490
267.9446 0.7125090
268.4268 1.231766
268.9089 0.9866940
269.3910 0.5151370
269.8731 0.4035490
270.3552 0.7725830
270.8373 1.013046
271.3195 0.9709470
271.8016 0.6764220
272.2837 0.3479610
272.7658 5.9509002E-02
273.2479 0.4125820
273.7300 0.6807710
274.2122 0.9270780
274.6943 0.6490940
275.1764 0.4756930
275.6585 2.206253
276.1406 3.278946
276.6227 3.638855
277.1049 3.530411
277.5870 2.983902
278.0691 1.938446
278.5512 1.192322
279.0333 0.9628750
279.5154 1.073318
279.9976 0.8979490
280.4797 0.3801730
280.9618 0.1372530
281.4439 0.4190830
281.9260 0.4624020
282.4081 0.4707030
282.8903 0.5062260
283.3724 0.4831700
283.8545 0.1317440
284.3366 0.5772860
284.8187 1.306305
285.3008 1.942932
285.7830 2.467468
286.2651 2.525604
286.7472 1.984848
287.2293 1.162567
287.7114 0.4736020
288.1935 8.0139004E-02
288.6757 0.1711730
289.1578 0.8099210
289.6399 2.557922
290.1220 3.396042
290.6041 3.121368
291.0862 2.306076
291.5684 1.589279
292.0505 0.9843290
292.5326 0.6391450
293.0147 0.6080020
293.4968 0.8871310
293.9789 1.663513
294.4611 3.043121
294.9432 4.266785
295.4253 4.223801
295.9074 3.171814
296.3895 2.228317
296.8716 1.907593
297.3538 1.997894
297.8359 2.051514
298.3180 2.062103
298.8001 2.181183
299.2822 2.809479
299.7643 3.685059
300.2465 4.092422
300.7286 3.361191
301.2107 2.307007
301.6928 2.172424
302.1749 2.903046
302.6570 3.642319
303.1392 3.696701
303.6213 3.298370
304.1034 2.815308
304.5855 2.189743
305.0676 1.710541
305.5497 1.762222
306.0319 2.262482
306.5140 2.783096
306.9961 3.015610
307.4782 3.115707
307.9603 3.283081
308.4424 3.613831
308.9246 3.919250
309.4067 3.950577
309.8888 3.816544
310.3709 3.829346
310.8530 4.396133
311.3351 5.056152
311.8173 5.395889
312.2994 5.284149
312.7815 5.050476
313.2636 4.855713
313.7457 4.685791
314.2278 4.511154
314.7100 4.260193
315.1921 4.042450
315.6742 3.887558
316.1563 3.777557
316.6384 3.868439
317.1205 4.527252
317.6027 5.343903
318.0848 5.780884
318.5669 5.153275
319.0490 4.485046
319.5311 4.240097
320.0132 4.457123
320.4954 4.553116
320.9775 3.984512
321.4596 3.416565
321.9417 3.418442
322.4238 4.953735
322.9059 6.078766
323.3881 6.043823
323.8702 4.967667
324.3523 4.353790
324.8344 4.690155
325.3165 5.356110
325.7986 5.999268
326.2808 6.523224
326.7629 7.008209
327.2450 7.578186
327.7271 8.149811
328.2092 8.374893
328.6913 7.488815
329.1735 6.905716
329.6556 7.280502
330.1377 9.330093
330.6198 10.98506
331.1019 12.00191
331.5840 12.67636
332.0662 13.68689
332.5483 15.30006
333.0304 17.10161
333.5125 18.91916
333.9946 20.80949
334.4767 22.45953
334.9589 23.73488
335.4410 24.87634
335.9231 26.17656
336.4052 27.62975
336.8873 29.23820
337.3694 31.03969
337.8515 33.01160
338.3336 34.86255
338.8158 36.49207
339.2979 38.18068
339.7800 40.31406
340.2621 42.96931
340.7442 45.38210
341.2263 47.14612
341.7085 48.71388
342.1906 51.41866
342.6727 55.32086
343.1548 59.96294
343.6369 64.88626
344.1190 70.12054
344.6012 76.84167
345.0833 85.19046
345.5654 94.98016
346.0475 105.8420
346.5296 117.7319
347.0117 130.9380
347.4939 145.7067
347.9760 161.7142
348.4581 179.8698
348.9402 201.1361
349.4223 219.1911
349.9044 228.3134
350.3866 228.7097
350.8687 221.4869
351.3508 201.0757
351.8329 175.9775
352.3150 158.9032
352.7971 149.6591
353.2793 145.0393
353.7614 145.1613
354.2435 147.5949
354.7256 148.6938
355.2077 148.7688
355.6898 145.3104
356.1720 134.5787
356.6541 117.7903
357.1362 100.3362
357.6183 83.39670
358.1004 68.03220
358.5826 55.26750
359.0647 45.43990
359.5468 37.72937
360.0289 32.35448
360.5110 28.76324
360.9931 25.87274
361.4753 23.36674
361.9574 21.40230
362.4395 20.24355
362.9216 20.05394
363.4037 19.73395
363.8858 18.44524
364.3680 17.06255
364.8501 16.50589
365.3322 17.43584
365.8143 18.74072
366.2964 20.29021
366.7785 22.07642
367.2607 23.77026
367.7428 24.93803
368.2249 26.30492
368.7070 28.31482
369.1891 31.96220
369.6712 34.87622
370.1534 37.24414
370.6355 38.85422
371.1176 39.03194
371.5997 37.52979
372.0818 34.88426
372.5639 31.04219
373.0461 25.32732
373.5282 20.52859
374.0103 16.67610
374.4924 13.60455
374.9745 11.17924
375.4566 9.504791
375.9388 8.097565
376.4209 6.849106
376.9030 5.749374
377.3851 4.886978
377.8672 4.294540
378.3493 3.810928
378.8315 3.257416
379.3136 2.627502
379.7957 2.181564
380.2778 1.977112
380.7599 1.973434
381.2420 2.202026
381.7242 2.658737
382.2063 2.892807
382.6884 2.321182
383.1705 1.240509
383.6526 0.8082280
384.1347 1.252762
384.6169 1.856430
385.0990 1.507339
385.5811 0.5075990
386.0632 0.1423800
386.5453 0.5511320
387.0274 1.622009
387.5096 1.553146
387.9917 0.3430480
388.4738 0.7338410
388.9559 0.5557560
389.4380 0.3289790
389.9201 1.236969
390.4023 2.232544
390.8844 2.858780
391.3665 2.474091
391.8486 1.366776
392.3307 0.6065060
392.8128 0.9391480
393.2950 1.640915
393.7771 2.286026
394.2592 2.897736
394.7413 3.195526
395.2234 2.858002
395.7055 2.188583
396.1877 1.656967
396.6698 1.514740
397.1519 1.383194
397.6340 1.122009
398.1161 0.7035060
398.5982 0.3714750
399.0804 0.1634520
399.5625 3.8589001E-02
400.0446 2.5482001E-02
400.5267 7.2113000E-02
401.0088 9.1903999E-02
401.4909 1.5320000E-02
401.9731 0.1495970
402.4552 0.3980260
402.9373 0.8213650
403.4194 1.177017
403.9015 1.350708
404.3836 1.323364
404.8658 1.158585
405.3479 0.7695310
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