#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:29:30 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1141 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000563.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_1000563
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 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            X080004.rod
_rod_data_source.block           3500000
_rod_database.code               1000563
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
100.5328 0.0000000E+00
101.0150 1.8300000E-04
101.4971 0.1122130
101.9792 0.6041110
102.4613 1.081474
102.9434 0.7320400
103.4255 0.2361530
103.9077 1.7806999E-02
104.3898 4.1591998E-02
104.8719 0.3230710
105.3540 0.7020260
105.8361 1.165955
106.3182 1.554371
106.8004 2.079697
107.2825 2.435913
107.7646 2.452454
108.2467 2.097225
108.7288 1.443886
109.2109 0.9243550
109.6931 0.5132060
110.1752 0.2566220
110.6573 0.3427090
111.1394 0.4868770
111.6215 0.5533220
112.1036 0.4617810
112.5858 0.1175580
113.0679 2.4479000E-02
113.5500 9.6148998E-02
114.0321 0.3636130
114.5142 0.8598440
114.9964 1.597946
115.4785 2.204826
115.9606 2.125507
116.4427 1.411163
116.9248 0.9171070
117.4069 1.011517
117.8891 1.439354
118.3712 1.684532
118.8533 1.626614
119.3354 1.371140
119.8175 0.9224400
120.2996 0.3318520
120.7818 5.6609999E-02
121.2639 0.1827930
121.7460 1.060600
122.2281 1.634758
122.7102 1.331638
123.1923 0.9214550
123.6745 0.9018630
124.1566 1.287800
124.6387 1.760334
125.1208 1.864124
125.6029 1.310207
126.0850 0.9544030
126.5672 1.037962
127.0493 1.144651
127.5314 1.152697
128.0135 1.003914
128.4956 0.8674720
128.9777 1.016117
129.4599 1.374958
129.9420 1.519749
130.4241 1.541302
130.9062 1.470139
131.3883 1.345949
131.8704 1.184071
132.3526 1.017637
132.8347 0.9767990
133.3168 1.107883
133.7989 1.274332
134.2810 1.483383
134.7632 1.698423
135.2453 1.793465
135.7274 1.644981
136.2095 1.337048
136.6916 1.142345
137.1737 0.9479480
137.6559 0.9655700
138.1380 1.593172
138.6201 3.030256
139.1022 4.161091
139.5843 3.989813
140.0664 3.085083
140.5486 2.168900
141.0307 1.474453
141.5128 0.9859560
141.9949 0.6811700
142.4770 0.6784100
142.9591 0.7168160
143.4413 0.6600800
143.9234 0.5604290
144.4055 0.5010680
144.8876 0.5618720
145.3697 0.7389010
145.8518 0.7877010
146.3340 0.4447190
146.8161 0.2216030
147.2982 0.3857270
147.7803 0.8427790
148.2624 1.270519
148.7445 1.329649
149.2267 0.8861350
149.7088 0.6522980
150.1909 0.8221260
150.6730 0.9930060
151.1551 0.8439290
151.6372 0.3699740
152.1194 7.1098000E-02
152.6015 5.3710002E-03
153.0836 0.8995690
153.5657 1.409466
154.0478 1.309093
154.5299 0.9189070
155.0121 0.5208680
155.4942 0.1815830
155.9763 0.1140670
156.4584 0.4234700
156.9405 0.7916110
157.4226 0.9533600
157.9048 0.6900900
158.3869 0.1259330
158.8690 0.3026750
159.3511 0.4559970
159.8332 0.5122260
160.3153 0.7122380
160.7975 1.061609
161.2796 1.380974
161.7617 1.587471
162.2438 1.686176
162.7259 1.635225
163.2081 1.275414
163.6902 0.8732150
164.1723 0.6240620
164.6544 0.5441670
165.1365 0.5536120
165.6186 0.5938820
166.1008 0.6878570
166.5829 0.7079240
167.0650 0.5238290
167.5471 0.3290440
168.0292 0.2337130
168.5113 0.2697300
168.9935 0.4121020
169.4756 0.6477470
169.9577 1.128706
170.4398 1.389471
170.9219 1.254202
171.4040 1.007584
171.8862 0.9020420
172.3683 1.025669
172.8504 1.248047
173.3325 1.253693
173.8146 0.6581970
174.2967 0.3014200
174.7789 0.3391840
175.2610 0.5820850
175.7431 0.8245850
176.2252 0.9757800
176.7073 1.049965
177.1894 1.090790
177.6716 1.090279
178.1537 1.067127
178.6358 0.9974980
179.1179 0.9225710
179.6000 0.8814180
180.0821 0.8990080
180.5643 0.9421180
181.0464 0.9128360
181.5285 0.7347700
182.0106 0.6098040
182.4927 0.7155700
182.9748 0.9872650
183.4570 1.109385
183.9391 0.8082430
184.4212 0.3468630
184.9033 0.2909320
185.3854 0.8531910
185.8675 1.481550
186.3497 1.726124
186.8318 1.578785
187.3139 1.327566
187.7960 0.9989170
188.2781 0.6758270
188.7602 0.4443890
189.2424 0.3145870
189.7245 0.2924560
190.2066 0.4468100
190.6887 0.8654770
191.1708 1.141891
191.6530 0.9601880
192.1351 0.6542190
192.6172 0.5257110
193.0993 0.6992400
193.5814 1.021742
194.0635 1.174753
194.5457 1.043211
195.0278 0.9701600
195.5099 1.100065
195.9920 1.288977
196.4741 1.388109
196.9562 1.326077
197.4384 1.155159
197.9205 1.019173
198.4026 0.8856600
198.8847 0.8434310
199.3668 1.005594
199.8489 1.223988
200.3311 1.306023
200.8132 1.148233
201.2953 0.8423630
201.7774 0.7563040
202.2595 1.195116
202.7416 1.529537
203.2238 1.675293
203.7059 1.684629
204.1880 1.612185
204.6701 1.479258
205.1522 1.325548
205.6343 1.303194
206.1165 1.538589
206.5986 1.737532
207.0807 1.849516
207.5628 1.879557
208.0449 1.823837
208.5270 1.660126
209.0092 1.431555
209.4913 1.331131
209.9734 1.516907
210.4555 1.611361
210.9376 1.348146
211.4197 0.8590600
211.9019 0.5646500
212.3840 0.7216490
212.8661 1.180344
213.3482 1.491953
213.8303 1.581120
214.3124 1.627621
214.7946 1.803396
215.2767 2.069927
215.7588 2.155518
216.2409 1.879807
216.7230 1.377190
217.2052 0.9121130
217.6873 0.4237650
218.1694 0.1094510
218.6515 0.2070260
219.1336 0.7005000
219.6157 1.163668
220.0979 1.441568
220.5800 1.599623
221.0621 1.710482
221.5442 1.778715
222.0263 1.810104
222.5084 1.768757
222.9906 1.638630
223.4727 1.621592
223.9548 1.917179
224.4369 2.272516
224.9190 2.504049
225.4011 2.566452
225.8833 2.550211
226.3654 2.569820
226.8475 2.650826
227.3296 2.648792
227.8117 2.301579
228.2938 2.009533
228.7760 2.106752
229.2581 2.643621
229.7402 3.287981
230.2223 3.566397
230.7044 3.326868
231.1865 3.197025
231.6687 3.211061
232.1508 3.367130
232.6329 3.700310
233.1150 4.191994
233.5971 4.784506
234.0792 5.450655
234.5614 6.318186
235.0435 6.979342
235.5256 7.209406
236.0077 7.420420
236.4898 7.922024
236.9719 8.737595
237.4541 9.618885
237.9362 10.23030
238.4183 10.45886
238.9004 10.67372
239.3825 10.32143
239.8646 10.34885
240.3468 11.55187
240.8289 13.93857
241.3110 16.78223
241.7931 19.30098
242.2752 21.67720
242.7573 22.93790
243.2395 23.07294
243.7216 22.30572
244.2037 20.47216
244.6858 17.70351
245.1679 14.59178
245.6501 11.73825
246.1322 9.121067
246.6143 7.040533
247.0964 5.604023
247.5785 4.548536
248.0606 3.761982
248.5428 3.210056
249.0249 2.833590
249.5070 2.599016
249.9891 2.544731
250.4712 2.452389
250.9533 2.181862
251.4355 1.961931
251.9176 2.024435
252.3997 2.339230
252.8818 2.578249
253.3639 2.450342
253.8460 1.935503
254.3282 1.472130
254.8103 0.9776760
255.2924 0.5939040
255.7745 0.4972000
256.2566 0.6609940
256.7387 0.8062760
257.2209 0.6985950
257.7030 0.3957670
258.1851 0.2908360
258.6672 0.5921630
259.1493 0.9200730
259.6314 1.012064
260.1136 0.8849600
260.5957 0.6860350
261.0778 0.4424290
261.5599 0.2122840
262.0420 0.1356510
262.5241 0.3042600
263.0063 0.5193180
263.4884 0.6822890
263.9705 0.7883850
264.4526 0.7798190
264.9347 0.5520590
265.4168 0.2405830
265.8990 0.1043050
266.3811 0.1947150
266.8632 0.3525050
267.3453 0.5153710
267.8274 0.6715200
268.3095 0.7056620
268.7917 0.4657340
269.2738 0.1828880
269.7559 0.1931840
270.2380 0.5593110
270.7201 0.9168800
271.2022 1.000031
271.6844 0.8413930
272.1665 0.6538720
272.6486 0.4625150
273.1307 0.2919770
273.6128 0.1457290
274.0949 2.3322999E-02
274.5771 3.7101999E-02
275.0592 3.6701001E-02
275.5413 0.2122000
276.0234 0.2948670
276.5055 0.1805040
276.9876 7.4231997E-02
277.4698 0.1339570
277.9519 0.3369600
278.4340 0.5692840
278.9161 0.8263400
279.3982 1.073172
279.8803 1.143049
280.3625 0.9573380
280.8446 0.6902830
281.3267 0.3380030
281.8088 1.3086000E-02
282.2909 0.1485630
282.7730 0.1725730
283.2552 0.7934000
283.7373 1.193249
284.2194 1.313410
284.7015 1.306351
285.1836 1.244276
285.6658 1.121214
286.1479 0.8999770
286.6300 0.4964770
287.1121 5.2237000E-02
287.5942 4.3839000E-02
288.0764 0.4294300
288.5585 0.7241420
289.0406 0.3784010
289.5227 0.1940330
290.0048 0.5762980
290.4869 0.6234050
290.9691 0.4301130
291.4512 8.1023999E-02
291.9333 0.5519260
292.4154 0.9248430
292.8975 0.6706450
293.3796 0.2396850
293.8618 5.7530999E-02
294.3439 0.1414910
294.8260 8.6750001E-02
295.3081 2.6283000E-02
295.7902 0.2043530
296.2723 0.4080390
296.7545 0.7863770
297.2366 1.075762
297.7187 1.048958
298.2008 0.7176210
298.6829 0.3477210
299.1650 0.2342800
299.6472 0.4084640
300.1293 0.5386470
300.6114 0.5839370
301.0935 0.5988620
301.5756 0.6110940
302.0577 0.6150260
302.5399 0.5822450
303.0220 0.4488450
303.5041 0.2260170
303.9862 0.1807650
304.4683 0.5231210
304.9504 0.8046840
305.4326 0.8756580
305.9147 0.7726800
306.3968 0.5488720
306.8789 0.1803610
307.3610 0.2513830
307.8431 0.3627640
308.3253 7.8189999E-02
308.8074 0.4881610
309.2895 0.7195610
309.7716 0.8291420
310.2537 0.8813250
310.7358 0.9046250
311.2180 0.8874090
311.7001 0.7855550
312.1822 0.5227300
312.6643 0.3452280
313.1464 0.3241600
313.6285 0.3798940
314.1107 0.4598140
314.5928 0.5478460
315.0749 0.6427020
315.5570 0.7564700
316.0391 0.9142280
316.5212 0.9966300
317.0034 0.8498610
317.4855 0.7333180
317.9676 0.8683050
318.4497 1.227428
318.9318 1.541351
319.4139 1.469133
319.8961 0.9497780
320.3782 0.6538200
320.8603 0.8200930
321.3424 1.000206
321.8245 1.039585
322.3066 0.9536670
322.7888 0.8039530
323.2709 0.6009980
323.7530 0.3663040
324.2351 0.2899190
324.7172 0.4308720
325.1993 0.6637330
325.6815 1.108240
326.1636 1.569138
326.6457 1.735798
327.1278 1.404015
327.6099 0.8272950
328.0920 0.6475120
328.5742 1.072298
329.0563 1.453144
329.5384 1.541273
330.0205 1.577274
330.5026 1.807182
330.9847 2.301464
331.4669 2.850042
331.9490 3.156893
332.4311 3.170250
332.9132 3.142019
333.3953 2.988083
333.8774 2.880661
334.3596 2.938848
334.8417 3.157980
335.3238 3.432407
335.8059 3.706734
336.2880 3.977468
336.7701 4.107784
337.2523 3.973478
337.7344 3.825342
338.2165 3.748789
338.6986 3.746822
339.1807 3.822227
339.6628 3.956467
340.1450 4.136528
340.6271 4.428604
341.1092 4.949455
341.5913 5.388887
342.0735 5.518957
342.5556 5.510445
343.0377 5.619085
343.5198 5.955004
344.0019 6.380623
344.4840 6.594864
344.9662 6.481543
345.4483 6.669712
345.9304 7.496679
346.4125 8.635405
346.8946 9.915388
347.3767 11.30741
347.8589 12.77523
348.3410 14.33364
348.8231 16.00261
349.3052 17.74975
349.7873 19.87437
350.2694 21.66019
350.7516 22.75628
351.2337 23.16481
351.7158 22.93546
352.1979 21.62024
352.6800 19.65930
353.1621 18.50801
353.6443 18.32780
354.1264 18.66747
354.6085 19.80258
355.0906 21.15387
355.5727 21.76063
356.0548 21.21099
356.5370 19.91726
357.0191 18.29805
357.5012 16.33651
357.9833 14.33742
358.4654 12.31339
358.9475 10.39915
359.4297 8.694853
359.9118 7.159922
360.3939 6.042322
360.8760 5.726265
361.3581 6.061529
361.8402 6.279856
362.3224 6.201958
362.8045 5.961740
363.2866 5.576633
363.7687 5.078228
364.2508 4.868690
364.7329 5.278116
365.2151 6.011398
365.6972 6.589996
366.1793 6.976147
366.6614 7.347452
367.1435 7.782837
367.6256 8.322189
368.1078 9.085823
368.5899 10.22173
369.0720 11.48688
369.5541 12.76369
370.0362 14.02827
370.5183 15.16703
371.0005 16.27405
371.4826 17.05989
371.9647 16.90450
372.4468 15.61181
372.9289 14.03161
373.4110 12.34262
373.8932 10.61215
374.3753 8.974140
374.8574 7.456915
375.3395 6.076870
375.8216 4.856455
376.3037 3.789915
376.7859 2.974476
377.2680 2.535061
377.7501 2.273563
378.2322 2.083479
378.7143 1.933395
379.1964 1.706772
379.6786 1.262924
380.1607 0.6513770
380.6428 0.3930780
381.1249 0.8173770
381.6070 1.178350
382.0891 1.154722
382.5713 0.8893090
383.0534 0.6568720
383.5355 0.5738260
384.0176 0.5876200
384.4997 0.5830250
384.9818 0.5007590
385.4640 0.5029350
385.9461 0.7208020
386.4282 0.9454020
386.9103 0.9840390
387.3924 0.8177720
387.8745 0.5594020
388.3567 0.3180410
388.8388 8.4781997E-02
389.3209 5.9925001E-02
389.8030 0.1211360
390.2851 0.1066130
390.7672 6.3432999E-02
391.2494 0.3016470
391.7315 0.4337270
392.2136 0.3500670
392.6957 0.1146180
393.1778 2.7009999E-02
393.6599 4.0833000E-02
394.1421 2.9350000E-03
394.6242 0.2026330
395.1063 0.3935970
395.5884 0.3892040
396.0706 0.1599730
396.5527 0.1259020
397.0348 0.2273640
397.5169 7.1978003E-02
397.9990 1.9646000E-02
398.4811 0.2821520
398.9633 0.4555780
399.4454 0.2832930
399.9275 0.1219860
400.4096 0.4554840
400.8917 0.4914020
401.3738 0.3007560
401.8560 0.1803860
402.3381 0.1266750
402.8202 0.1576690
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