#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:54:50 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1013 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000469.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_1000469
loop_
_publ_author_name
'Xu, Y.P.'
'He, M.'
'Li, X.Z.'
'Dai, L.'
'Wu, L.'
'Li, H.'
'Chen, X.L.'
_publ_section_title
;
 Structure determination of a new compound Li Ca B O3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1111
_journal_page_last               1116
_journal_paper_doi               10.1016/j.jssc.2003.10.018
_journal_volume                  177
_journal_year                    2004
_chemical_compound_source        R110010
_chemical_formula_sum            'B Ca Li O3'
_chemical_name_systematic        'Li Ca (B O3)'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.227
_cell_length_b                   6.1675
_cell_length_c                   6.062
_cell_volume                     494.523
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron0-1_92.cif
_cod_data_source_block           B1Ca1Li1O3
_cod_original_cell_volume        494.5229
_cod_original_formula_sum        'B1 Ca1 Li1 O3'
_cod_database_code               1511464
_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            R110010.rod
_rod_data_source.block           3500000
_rod_database.code               1000469
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 1511464 COD http://www.crystallography.net/cod/1511464.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
160.9422 0.0000000E+00
161.4243 0.3508830
161.9064 0.6338350
162.3885 0.4875790
162.8706 5.3482000E-02
163.3527 0.2346950
163.8349 0.4157940
164.3170 1.676567
164.7991 2.536140
165.2812 2.014114
165.7633 1.081970
166.2454 0.6229320
166.7276 1.259514
167.2097 2.112946
167.6918 2.741386
168.1739 3.145538
168.6560 3.447731
169.1381 3.128792
169.6203 2.878159
170.1024 2.975594
170.5845 4.943947
171.0666 7.342667
171.5487 8.651718
172.0309 8.950226
172.5130 9.262657
172.9951 10.57631
173.4772 12.32533
173.9593 13.62995
174.4414 13.61508
174.9236 13.27087
175.4057 13.56988
175.8878 14.51427
176.3699 15.96968
176.8520 18.18489
177.3341 20.84504
177.8163 23.27673
178.2984 25.45914
178.7805 27.14223
179.2626 27.83844
179.7447 27.49579
180.2268 26.58962
180.7090 25.39076
181.1911 23.97220
181.6732 22.56339
182.1553 21.36623
182.6374 20.24134
183.1195 18.86260
183.6017 17.17014
184.0838 15.45468
184.5659 13.88432
185.0480 12.50294
185.5301 11.49561
186.0123 11.36359
186.4944 11.70530
186.9765 11.02616
187.4586 9.031372
187.9407 6.910133
188.4228 6.583931
188.9050 7.883156
189.3871 9.070915
189.8692 9.016525
190.3513 8.004494
190.8334 7.549629
191.3155 7.828232
191.7977 8.401024
192.2798 8.556999
192.7619 8.299034
193.2440 8.031609
193.7261 8.010216
194.2082 8.206131
194.6904 8.257866
195.1725 8.108452
195.6546 7.888550
196.1367 7.900932
196.6188 8.175423
197.1009 8.318398
197.5831 7.964958
198.0652 7.117439
198.5473 6.720779
199.0294 6.923965
199.5115 7.457527
199.9937 7.713989
200.4758 7.615929
200.9579 7.676491
201.4400 8.450256
201.9221 10.05524
202.4042 10.56024
202.8864 9.452042
203.3685 7.594055
203.8506 7.113174
204.3327 8.258797
204.8148 9.754608
205.2969 11.05570
205.7791 12.21069
206.2612 12.74295
206.7433 12.37949
207.2254 11.56531
207.7075 11.57069
208.1896 12.71424
208.6718 13.75296
209.1539 14.08414
209.6360 13.67700
210.1181 13.03483
210.6002 12.13358
211.0823 10.98263
211.5645 9.666916
212.0466 8.103470
212.5287 6.792915
213.0108 6.119957
213.4929 6.333870
213.9750 6.151863
214.4572 5.289177
214.9393 4.074982
215.4214 3.505066
215.9035 3.781517
216.3856 4.289330
216.8678 4.729301
217.3499 5.143219
217.8320 5.361488
218.3141 5.301697
218.7962 4.971794
219.2783 4.733940
219.7605 4.578560
220.2426 4.525284
220.7247 4.615898
221.2068 4.969666
221.6889 5.154381
222.1710 5.130898
222.6532 4.919746
223.1353 4.537376
223.6174 3.829460
224.0995 3.208755
224.5816 2.895111
225.0637 2.989990
225.5459 3.104004
226.0280 3.054077
226.5101 3.054062
226.9922 3.818924
227.4743 5.789032
227.9564 7.842911
228.4386 9.434830
228.9207 10.25187
229.4028 11.30916
229.8849 12.81813
230.3670 14.53040
230.8492 15.75982
231.3313 16.20425
231.8134 16.60223
232.2955 17.27528
232.7776 18.19918
233.2597 19.52023
233.7419 21.80090
234.2240 24.33325
234.7061 25.11454
235.1882 23.41777
235.6703 21.09940
236.1524 18.86282
236.6346 16.64987
237.1167 14.65767
237.5988 12.78978
238.0809 11.16581
238.5630 10.10168
239.0451 9.936844
239.5273 9.824165
240.0094 9.269409
240.4915 7.604874
240.9736 7.327034
241.4557 9.112984
241.9378 11.97671
242.4200 13.79420
242.9021 13.85483
243.3842 14.00085
243.8663 14.90953
244.3484 16.72244
244.8306 18.90387
245.3127 21.55904
245.7948 24.50412
246.2769 27.39600
246.7590 30.15815
247.2411 32.94872
247.7233 35.93165
248.2054 39.36829
248.6875 42.11130
249.1696 44.44850
249.6517 45.88733
250.1338 45.55144
250.6160 43.07278
251.0981 39.46094
251.5802 34.88689
252.0623 29.12634
252.5444 23.34601
253.0265 17.20558
253.5087 11.36373
253.9908 6.861404
254.4729 3.839645
254.9550 1.824585
255.4371 0.9871830
255.9192 1.575165
256.4014 1.286011
256.8835 0.3997800
257.3656 2.448036
257.8477 3.618942
258.3298 3.630096
258.8120 3.396088
259.2941 3.125916
259.7762 2.824501
260.2583 2.365730
260.7404 1.708755
261.2225 0.9423220
261.7047 0.1210020
262.1868 0.7989040
262.6689 1.677917
263.1510 2.605820
263.6331 3.556503
264.1152 3.750504
264.5974 2.726349
265.0795 1.654785
265.5616 1.779282
266.0437 3.502060
266.5258 5.093994
267.0079 6.177185
267.4901 6.839355
267.9722 7.817917
268.4543 9.300919
268.9364 10.75644
269.4185 11.75581
269.9006 12.24391
270.3828 12.48439
270.8649 12.36670
271.3470 12.04515
271.8291 12.32994
272.3112 13.41263
272.7933 14.60336
273.2755 15.33066
273.7576 15.49648
274.2397 15.84207
274.7218 16.39941
275.2039 17.21338
275.6860 18.44580
276.1682 20.14804
276.6503 22.12224
277.1324 24.26691
277.6145 26.56114
278.0966 29.10655
278.5787 32.01181
279.0609 35.05096
279.5430 37.77512
280.0251 40.15060
280.5072 42.36557
280.9893 44.50880
281.4715 46.56555
281.9536 48.70284
282.4357 51.13063
282.9178 53.24854
283.3999 53.84505
283.8820 52.87830
284.3642 51.65541
284.8463 50.83035
285.3284 50.31007
285.8105 49.24565
286.2926 47.38371
286.7747 45.51300
287.2569 44.73824
287.7390 45.05203
288.2211 45.80649
288.7032 47.03102
289.1853 48.52208
289.6674 49.07410
290.1496 48.51369
290.6317 48.25600
291.1138 50.11490
291.5959 53.87793
292.0780 57.85265
292.5602 61.45462
293.0423 64.93262
293.5244 69.00726
294.0065 73.68130
294.4886 78.50858
294.9707 82.98950
295.4529 87.31065
295.9350 92.06209
296.4171 97.59128
296.8992 103.5249
297.3813 109.4116
297.8634 115.1822
298.3456 120.3325
298.8277 124.6432
299.3098 127.9966
299.7919 130.0212
300.2740 130.4697
300.7561 129.8256
301.2383 128.8504
301.7204 127.3961
302.2025 124.8206
302.6846 119.8861
303.1667 113.8051
303.6488 108.2915
304.1310 103.7155
304.6131 99.54626
305.0952 94.89360
305.5773 90.21008
306.0594 86.73264
306.5415 85.32979
307.0237 85.32747
307.5058 86.09053
307.9879 87.59038
308.4700 89.63235
308.9521 92.13203
309.4343 95.07245
309.9164 98.46671
310.3985 102.4634
310.8806 106.8539
311.3627 111.8167
311.8448 117.4121
312.3270 122.3450
312.8091 125.4951
313.2912 127.6694
313.7733 129.8213
314.2554 133.9190
314.7375 136.6679
315.2197 136.0434
315.7018 132.2781
316.1839 127.3489
316.6660 121.6295
317.1481 115.3651
317.6302 108.8341
318.1124 102.2393
318.5945 95.19612
319.0766 86.88029
319.5587 77.81923
320.0408 69.71857
320.5229 63.17197
321.0051 57.69026
321.4872 53.02473
321.9693 49.35094
322.4514 46.18759
322.9335 43.69043
323.4156 41.62349
323.8978 39.53250
324.3799 36.83528
324.8620 34.53993
325.3441 33.09947
325.8262 32.85268
326.3083 32.52469
326.7905 32.15109
327.2726 31.61131
327.7547 30.76439
328.2368 29.29211
328.7189 27.83185
329.2010 26.39952
329.6832 24.96991
330.1653 23.98903
330.6474 23.79460
331.1295 23.82849
331.6116 23.69588
332.0938 23.92705
332.5759 23.05830
333.0580 20.44595
333.5401 16.38065
334.0222 13.22610
334.5043 11.23111
334.9865 9.774338
335.4686 8.578888
335.9507 7.916824
336.4328 6.688126
336.9149 4.444519
337.3970 1.750122
337.8792 0.3090360
338.3613 0.4489290
338.8434 0.8731540
339.3255 1.070358
339.8076 1.039948
340.2898 0.7383880
340.7719 0.1354520
341.2540 0.6857150
341.7361 1.855225
342.2182 3.456665
342.7003 4.376358
343.1825 3.999786
343.6646 2.531830
344.1467 1.303421
344.6288 0.2977600
345.1109 0.4384310
345.5930 0.8280940
346.0752 0.8827510
346.5573 0.7518460
347.0394 0.3484500
347.5215 0.1205900
348.0036 0.1011510
348.4857 0.3947450
348.9679 0.8940120
349.4500 0.8544310
349.9321 0.5106350
350.4142 0.6343840
350.8963 1.402893
351.3784 2.529419
351.8606 3.964752
352.3427 5.541260
352.8248 6.632370
353.3069 6.200668
353.7890 5.250931
354.2711 5.315002
354.7533 6.598282
355.2354 8.095215
355.7175 9.190536
356.1996 9.866867
356.6817 10.10378
357.1638 9.044113
357.6460 8.156860
358.1281 8.900482
358.6102 11.15442
359.0923 13.21318
359.5744 14.08324
360.0565 14.23384
360.5387 14.12738
361.0208 13.64139
361.5029 13.26729
361.9850 13.18320
362.4671 13.32407
362.9492 13.66937
363.4314 14.79286
363.9135 15.84734
364.3956 16.17574
364.8777 15.11179
365.3598 14.15096
365.8419 13.61281
366.3241 13.42223
366.8062 13.42830
367.2883 13.90968
367.7704 14.30376
368.2526 14.55539
368.7347 14.72717
369.2168 14.33679
369.6989 12.86307
370.1810 11.13478
370.6631 9.825455
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372.1095 7.736359
372.5916 6.686554
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374.5201 9.143707
375.0022 7.832138
375.4843 6.446106
375.9664 4.828491
376.4485 3.328766
376.9307 2.771042
377.4128 3.422302
377.8949 4.026733
378.3770 3.813400
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379.8234 2.436600
380.3055 2.916641
380.7876 3.423111
381.2697 3.938004
381.7518 3.900909
382.2339 2.825867
382.7161 1.368225
383.1982 1.187775
383.6803 2.251617
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384.6445 4.574448
385.1266 5.253189
385.6088 5.387253
386.0909 4.878372
386.5730 4.041992
387.0551 3.064575
387.5372 2.036880
388.0193 1.199570
388.5015 0.6771550
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393.8047 1.414185
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399.1081 2.457657
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400.0723 2.076416
400.5544 2.292191
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404.4113 1.322006
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409.2325 1.439941
409.7146 0.6981350
410.1967 8.2550002E-03
410.6789 0.2254330
411.1610 1.441711
411.6431 2.537399
412.1252 2.288422
412.6073 1.139114
413.0894 0.3476720
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415.5000 2.026947
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420.8033 1.173203
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423.2139 5.5098999E-02
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433.3384 3.056778
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448.7661 1.867691
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449.7303 1.286911
450.2125 0.8278050
450.6946 1.601471
451.1767 3.480530
451.6588 4.423416
452.1409 4.123001
452.6230 3.634750
453.1052 3.921356
453.5873 5.110168
454.0694 5.121033
454.5515 3.433350
455.0337 1.281387
455.5158 0.9386440
455.9979 2.282211
456.4800 3.540161
456.9621 3.774704
457.4442 3.457275
457.9264 3.907791
458.4085 5.084900
458.8906 6.000702
459.3727 5.334991
459.8548 3.998383
460.3369 3.598679
460.8191 4.922424
461.3012 6.263702
461.7833 5.894730
462.2654 4.565018
462.7475 3.810471
463.2296 5.064926
463.7118 6.429993
464.1939 6.617096
464.6760 5.527374
465.1581 4.894531
465.6402 5.596741
466.1223 6.727280
466.6045 7.646988
467.0866 8.378143
467.5687 8.730820
468.0508 8.395416
468.5329 7.730911
469.0150 7.478653
469.4972 7.831238
469.9793 8.250763
470.4614 8.610779
470.9435 8.909225
471.4256 9.006943
471.9077 8.950134
472.3899 8.648407
472.8720 7.805511
473.3541 6.307617
473.8362 5.475250
474.3183 5.553970
474.8004 6.262207
475.2826 7.396530
475.7647 8.872665
476.2468 9.662567
476.7289 8.392395
477.2110 6.215897
477.6931 6.019958
478.1753 7.790970
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1302.596 0.0000000E+00
