#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:28:29 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1125 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000554.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_1000554
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 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            R110010.rod
_rod_data_source.block           3500000
_rod_database.code               1000554
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
134.9602 0.0000000E+00
135.4423 5.3710002E-03
135.9244 0.9275700
136.4065 1.799557
136.8886 2.021198
137.3708 1.613419
137.8529 1.392349
138.3350 1.394154
138.8171 1.510536
139.2992 1.883324
139.7813 2.361412
140.2635 2.601566
140.7456 2.245777
141.2277 1.151031
141.7098 0.7909090
142.1919 1.645611
142.6740 2.679058
143.1561 3.357948
143.6383 3.634567
144.1204 3.761406
144.6025 3.968391
145.0846 4.264580
145.5667 4.642265
146.0488 5.178909
146.5310 5.759480
147.0131 6.258911
147.4952 6.649830
147.9773 6.993752
148.4594 7.279163
148.9415 7.512318
149.4237 8.044922
149.9058 9.095337
150.3879 10.53103
150.8700 11.91730
151.3521 12.95718
151.8342 14.27961
152.3164 16.56085
152.7985 19.67281
153.2806 22.71027
153.7627 24.94291
154.2448 26.36388
154.7269 27.73181
155.2091 29.54908
155.6912 30.97053
156.1733 31.62626
156.6554 31.46027
157.1375 30.54221
157.6196 28.88928
158.1018 26.35191
158.5839 23.45878
159.0660 19.72206
159.5481 16.02980
160.0302 12.90192
160.5123 10.48477
160.9945 8.870937
161.4766 8.020775
161.9587 7.792900
162.4408 7.002705
162.9229 6.112999
163.4050 5.387520
163.8871 4.912754
164.3693 4.769520
164.8514 5.079090
165.3335 5.433998
165.8156 5.850151
166.2977 6.266094
166.7798 6.506695
167.2620 6.507168
167.7441 6.471367
168.2262 6.689281
168.7083 7.115368
169.1904 7.601593
169.6725 8.261734
170.1547 8.806450
170.6368 9.140522
171.1189 9.330181
171.6010 9.605453
172.0831 10.08597
172.5652 10.70958
173.0474 11.32638
173.5295 12.02890
174.0116 12.76555
174.4937 13.38983
174.9758 13.96167
175.4579 14.70092
175.9401 15.85069
176.4222 17.13932
176.9043 18.31320
177.3864 19.39449
177.8685 20.22240
178.3506 20.69318
178.8328 20.83817
179.3149 20.47865
179.7970 19.34974
180.2791 17.81097
180.7612 16.11034
181.2433 14.31288
181.7255 12.45284
182.2076 10.56272
182.6897 8.497017
183.1718 6.696136
183.6539 5.171543
184.1360 3.926777
184.6181 3.052757
185.1003 2.613708
185.5824 2.441147
186.0645 1.930801
186.5466 0.6022800
187.0287 0.4904520
187.5108 1.304310
187.9930 1.783806
188.4751 1.751839
188.9572 1.073402
189.4393 5.4935001E-02
189.9214 0.5075150
190.4035 0.5002710
190.8857 1.314579
191.3678 1.604397
191.8499 1.492592
192.3320 1.174709
192.8141 0.6878320
193.2962 0.1144100
193.7784 0.1485060
194.2605 9.3906000E-02
194.7426 0.3579290
195.2247 0.4678730
195.7068 0.4647940
196.1889 0.4868970
196.6711 0.6313670
197.1532 0.8638500
197.6353 1.004261
198.1174 1.148212
198.5995 1.131058
199.0816 0.7498130
199.5638 5.6853998E-02
200.0459 0.5875630
200.5280 0.9500920
201.0101 1.115929
201.4922 1.396645
201.9743 2.080757
202.4565 2.613663
202.9386 2.233013
203.4207 0.8995400
203.9028 2.9868999E-02
204.3849 0.7883220
204.8670 2.376122
205.3492 3.680145
205.8313 4.502872
206.3134 4.972771
206.7955 5.215706
207.2776 5.222057
207.7597 5.041870
208.2419 4.588135
208.7240 3.997902
209.2061 3.388618
209.6882 2.797771
210.1703 2.202583
210.6524 1.516678
211.1346 0.6293950
211.6167 3.9066002E-02
212.0988 0.3468440
212.5809 0.4043270
213.0630 0.2885130
213.5451 2.1880999E-02
214.0273 0.3698540
214.5094 0.8607670
214.9915 1.604282
215.4736 2.155193
215.9557 2.484802
216.4378 2.597706
216.9200 2.460453
217.4021 2.052013
217.8842 1.465706
218.3663 0.9475670
218.8484 0.3698580
219.3305 7.9689004E-02
219.8127 9.7153001E-02
220.2948 0.3989560
220.7769 1.048233
221.2590 2.074375
221.7411 3.289478
222.2232 4.133579
222.7054 4.203537
223.1875 4.351910
223.6696 4.623329
224.1517 4.999424
224.6338 5.450813
225.1159 5.966423
225.5980 6.555195
226.0802 7.245361
226.5623 7.754948
227.0444 8.718777
227.5265 10.46241
228.0086 12.61002
228.4907 14.64032
228.9729 16.32526
229.4550 17.85725
229.9371 19.74334
230.4192 22.50316
230.9013 24.79646
231.3834 26.34377
231.8656 27.30946
232.3477 27.90669
232.8298 28.20363
233.3119 28.22220
233.7940 28.04317
234.2761 27.98741
234.7583 27.10330
235.2404 24.45091
235.7225 20.91832
236.2046 18.02096
236.6867 16.26146
237.1688 15.27518
237.6510 14.54560
238.1331 14.11553
238.6152 13.62412
239.0973 12.71313
239.5794 11.66782
240.0615 11.08804
240.5437 11.13036
241.0258 11.70701
241.5079 12.95685
241.9900 14.89711
242.4721 16.41011
242.9542 16.57900
243.4364 15.95611
243.9185 15.96318
244.4006 16.92392
244.8827 18.40689
245.3648 20.13439
245.8469 22.08366
246.3290 23.96556
246.8112 25.72639
247.2933 27.36754
247.7754 28.88707
248.2575 30.47391
248.7396 31.34473
249.2217 31.09332
249.7039 29.83139
250.1860 27.71119
250.6681 24.27724
251.1502 19.96933
251.6323 16.34923
252.1144 13.69090
252.5966 11.37399
253.0787 8.997101
253.5608 6.648380
254.0429 4.467216
254.5250 2.311802
255.0071 0.3705860
255.4893 0.4508970
255.9714 0.6646960
256.4535 1.622490
256.9356 1.264416
257.4177 0.2183300
257.8998 0.5415230
258.3820 0.4670980
258.8641 0.2386510
259.3462 0.9049760
259.8283 1.565746
260.3104 2.117363
260.7925 2.431728
261.2747 2.666435
261.7568 2.983421
262.2389 3.526138
262.7210 4.259960
263.2031 5.212006
263.6852 6.619781
264.1674 7.833076
264.6495 8.584030
265.1316 9.140945
265.6137 9.794422
266.0958 10.67398
266.5779 11.66566
267.0601 12.47274
267.5422 12.89169
268.0243 13.49580
268.5064 14.59657
268.9885 15.77016
269.4706 16.59769
269.9528 16.95162
270.4349 17.01852
270.9170 17.07497
271.3991 16.88547
271.8812 17.22332
272.3633 18.47257
272.8455 19.93094
273.3276 21.07700
273.8097 21.78353
274.2918 22.24832
274.7739 22.68648
275.2560 22.74824
275.7382 23.59846
276.2202 25.43677
276.7024 27.72998
277.1845 30.23796
277.6666 32.89133
278.1487 35.65228
278.6308 38.51113
279.1129 41.58636
279.5951 44.30646
280.0772 46.53118
280.5593 48.63668
281.0414 51.06552
281.5235 53.62514
282.0056 55.61269
282.4878 56.34159
282.9699 55.67040
283.4520 54.71564
283.9341 53.14280
284.4162 51.65261
284.8983 50.43187
285.3805 49.51803
285.8626 48.92372
286.3447 48.67212
286.8268 48.76292
287.3089 49.15630
287.7910 49.73720
288.2732 50.70588
288.7553 52.32349
289.2374 54.36418
289.7195 56.37930
290.2016 58.08260
290.6837 59.57133
291.1659 61.45526
291.6480 63.68790
292.1301 66.35068
292.6122 69.69063
293.0943 73.41483
293.5764 77.11090
294.0586 80.60432
294.5407 84.00075
295.0228 87.60340
295.5049 91.77061
295.9870 95.71288
296.4691 99.38116
296.9513 102.8209
297.4334 106.3391
297.9155 109.9798
298.3976 113.0773
298.8797 114.4740
299.3618 113.2837
299.8440 111.7870
300.3261 110.1173
300.8082 108.0820
301.2903 105.3787
301.7724 102.0116
302.2545 98.34747
302.7367 94.72001
303.2188 91.00152
303.7009 88.03876
304.1830 85.95969
304.6651 84.42966
305.1472 83.20547
305.6294 82.30318
306.1115 81.94518
306.5936 82.37085
307.0757 83.62971
307.5578 84.91655
308.0399 86.15548
308.5221 87.48974
309.0042 88.96961
309.4863 90.59502
309.9684 92.35235
310.4505 94.24132
310.9326 96.24309
311.4148 98.16576
311.8969 100.7021
312.3790 102.4039
312.8611 102.8002
313.3432 102.1502
313.8253 100.9377
314.3075 99.38733
314.7896 97.31081
315.2717 94.15744
315.7538 89.38105
316.2359 84.27543
316.7180 78.71137
317.2001 72.96258
317.6823 67.24740
318.1644 61.61768
318.6465 56.22795
319.1286 51.27060
319.6107 46.80202
320.0928 42.84649
320.5750 39.45667
321.0571 36.50529
321.5392 33.89854
322.0213 31.63029
322.5034 29.73563
322.9855 28.32688
323.4677 27.49651
323.9498 26.38784
324.4319 24.53047
324.9140 22.86721
325.3961 21.98689
325.8782 21.72240
326.3604 21.59528
326.8425 21.35961
327.3246 20.99932
327.8067 20.29574
328.2888 19.02393
328.7709 17.71953
329.2531 16.41907
329.7352 15.19649
330.2173 14.20901
330.6994 13.54533
331.1815 13.07380
331.6636 12.34862
332.1458 11.16637
332.6279 9.873158
333.1100 8.340740
333.5921 6.821354
334.0742 5.542957
334.5563 4.546822
335.0385 3.735294
335.5206 2.967068
336.0027 2.361233
336.4848 1.624207
336.9669 0.2359470
337.4490 1.047356
337.9312 1.724354
338.4133 1.722504
338.8954 1.172482
339.3775 0.1328620
339.8596 1.453182
340.3417 2.126049
340.8239 1.203270
341.3060 0.2687030
341.7881 0.3163070
342.2702 0.5698700
342.7523 0.4589230
343.2344 5.4691002E-02
343.7166 0.8540340
344.1987 1.364750
344.6808 1.119354
345.1629 1.110786
345.6450 1.608044
346.1271 2.313374
346.6093 2.888458
347.0914 3.207798
347.5735 3.399921
348.0556 3.720734
348.5377 4.393738
349.0198 4.776917
349.5020 4.593002
349.9841 4.367683
350.4662 4.394390
350.9483 4.747288
351.4304 5.418446
351.9125 6.480896
352.3947 8.064934
352.8768 9.178913
353.3589 9.359020
353.8410 9.435925
354.3231 9.616329
354.8052 9.907257
355.2874 10.31167
355.7695 10.84671
356.2516 11.41491
356.7337 11.57246
357.2158 10.86520
357.6979 10.40347
358.1800 10.50459
358.6621 10.88398
359.1443 11.26813
359.6264 11.55186
360.1085 11.72216
360.5906 11.73828
361.0727 11.55708
361.5548 11.43354
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362.5191 11.21219
363.0012 11.31212
363.4833 11.57439
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364.9297 10.81266
365.4118 10.17575
365.8939 9.526329
366.3760 9.104954
366.8581 9.214458
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368.3045 9.444775
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369.2687 7.762753
369.7508 6.435619
370.2329 5.351521
370.7151 4.799400
371.1972 4.534405
371.6793 4.317966
372.1614 4.083679
372.6435 3.924492
373.1256 4.081409
373.6078 4.603458
374.0899 4.747528
374.5720 4.088871
375.0541 3.217445
375.5362 2.494526
376.0183 1.942829
376.5005 1.580387
376.9826 1.507706
377.4647 1.652782
377.9468 1.719307
378.4289 1.668049
378.9110 1.579117
379.3932 1.449505
379.8753 1.327946
380.3574 1.314159
380.8395 1.664047
381.3216 1.970753
381.8037 1.512688
382.2859 0.2661290
382.7680 0.6275220
383.2501 0.5208700
383.7322 0.1536830
384.2143 0.6761360
384.6964 1.023525
385.1786 1.247154
385.6607 1.370529
386.1428 1.390648
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387.1070 1.052937
387.5891 0.7250820
388.0713 0.2555430
388.5534 0.3362880
389.0355 0.6723590
389.5176 0.4592700
389.9997 8.1913002E-02
390.4818 8.7470002E-03
390.9640 0.1869010
391.4461 0.2533380
391.9282 0.2265010
392.4103 1.040730
392.8924 1.139805
393.3745 0.2956810
393.8567 1.475281
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395.3030 0.2215460
395.7851 0.4103850
396.2672 0.8477250
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398.1957 0.2022060
398.6778 0.4498900
399.1599 0.4422380
399.6420 0.2463530
400.1241 1.078613
400.6063 1.606125
401.0884 1.829674
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402.0526 1.648182
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403.4990 1.483761
403.9811 1.544937
404.4632 1.536381
404.9453 1.530190
405.4274 1.497978
405.9095 1.410721
406.3917 1.336651
406.8738 1.211403
407.3559 1.026165
407.8380 0.7517590
408.3201 0.3988760
408.8022 6.1189998E-03
409.2844 0.4831280
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411.2128 1.851936
411.6949 1.773838
412.1771 0.9181900
412.6592 0.1499250
413.1413 0.1375920
413.6234 1.4500000E-03
414.1055 0.5844800
414.5876 1.892372
415.0698 2.790752
415.5519 2.751667
416.0340 2.377785
416.5161 2.039310
416.9982 1.782223
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417.9625 0.7675170
418.4446 0.1842800
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419.4088 0.2974740
419.8909 1.058262
420.3730 0.9383850
420.8552 0.2888370
421.3373 0.2062380
421.8194 0.3824350
422.3015 0.2415810
422.7836 0.4231950
423.2657 1.600124
423.7479 2.426270
424.2300 2.439816
424.7121 2.009079
425.1942 1.694160
425.6763 1.474937
426.1584 1.457653
426.6406 1.914711
427.1227 2.539680
427.6048 2.707626
428.0869 2.280773
428.5690 1.886951
429.0511 2.225258
429.5333 3.277866
430.0154 3.702187
430.4975 2.895630
430.9796 2.022686
431.4617 1.713387
431.9438 1.861309
432.4260 2.216721
432.9081 2.709606
433.3902 3.151306
433.8723 3.066895
434.3544 1.918587
434.8365 1.128277
435.3187 1.005278
435.8008 1.081377
436.2829 0.8465060
436.7650 0.3277570
437.2471 8.2112998E-02
437.7292 0.7061710
438.2114 2.237610
438.6935 3.228079
439.1756 3.190506
439.6577 3.145870
440.1398 3.425106
440.6219 3.765179
441.1040 3.841600
441.5862 3.526747
442.0683 3.021563
442.5504 2.766294
443.0325 2.874495
443.5146 2.881611
443.9967 2.548607
444.4789 2.273577
444.9610 2.411968
445.4431 2.839920
445.9252 3.056982
446.4073 2.518671
446.8894 1.485138
447.3716 1.037699
447.8537 1.430149
448.3358 1.792858
448.8179 1.477869
449.3000 1.036530
449.7821 1.181343
450.2643 2.136381
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