#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:36:29 +0300 (Thu, 26 Apr 2018) $
#$Revision: 500 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000054.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_1000054
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Kaliborite: An example of a crystallographically symmetrical hydrogen
 bond
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              885
_journal_page_last               894
_journal_volume                  32
_journal_year                    1994
_chemical_compound_source        R060352
_chemical_formula_sum            'B12 H19 K Mg2 O30'
_chemical_name_mineral           Kaliborite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.02
_cell_angle_gamma                90
_cell_length_a                   18.572
_cell_length_b                   8.466
_cell_length_c                   14.689
_cell_volume                     2274.332
_exptl_crystal_density_diffrn    2.093
_cod_original_formula_sum        'K Mg2 B12 H19 O30'
_cod_database_code               9004342
_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            R060352.rod
_rod_data_source.block           3500000
_rod_database.code               1000054
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 9004342 COD http://www.crystallography.net/cod/9004342.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
132.9952 0.0000000E+00
133.4774 4.6509001E-02
133.9595 8.0017000E-02
134.4416 0.9789730
134.9237 2.556702
135.4058 4.394592
135.8879 7.369812
136.3701 11.52603
136.8522 16.82999
137.3343 23.45212
137.8164 31.45712
138.2985 40.45105
138.7806 49.85608
139.2628 59.50256
139.7449 69.98114
140.2270 82.06906
140.7091 94.55304
141.1912 106.8672
141.6733 118.6856
142.1555 129.4339
142.6376 136.9840
143.1197 141.2441
143.6018 141.6525
144.0839 137.3979
144.5660 129.2996
145.0482 118.2231
145.5303 104.3684
146.0124 88.20679
146.4945 73.02026
146.9766 58.19235
147.4587 44.70197
147.9409 32.66211
148.4230 22.19409
148.9051 13.85657
149.3872 8.341858
149.8693 5.608673
150.3514 3.325409
150.8336 1.385895
151.3157 6.6071004E-02
151.7978 0.9261780
152.2799 1.195984
152.7620 0.8749390
153.2441 0.2831120
153.7263 2.028809
154.2084 4.078644
154.6905 6.257019
155.1726 8.676514
155.6547 11.60046
156.1368 15.03592
156.6190 19.01935
157.1011 23.62714
157.5832 28.69888
158.0653 34.02130
158.5474 39.70996
159.0295 45.68982
159.5117 50.82172
159.9938 54.55682
160.4759 57.87808
160.9580 61.44324
161.4401 64.95135
161.9222 67.61316
162.4044 68.72940
162.8865 68.21542
163.3686 66.52213
163.8507 63.61505
164.3328 59.67502
164.8149 54.57407
165.2971 48.38391
165.7792 41.44705
166.2613 33.91898
166.7434 25.05859
167.2255 18.09961
167.7076 13.43762
168.1898 10.04681
168.6719 7.354340
169.1540 5.193329
169.6361 3.631042
170.1182 2.811920
170.6003 3.033691
171.0825 3.356781
171.5646 3.430084
172.0467 3.709656
172.5288 4.881561
173.0109 7.219482
173.4930 10.00198
173.9752 11.97684
174.4573 13.04535
174.9394 14.29440
175.4215 16.18689
175.9036 18.49164
176.3857 20.63501
176.8679 22.35474
177.3500 24.05322
177.8321 26.19974
178.3142 28.78528
178.7963 31.70233
179.2784 35.11514
179.7606 38.95486
180.2427 42.40793
180.7248 44.82773
181.2069 47.16644
181.6890 50.38086
182.1711 54.58701
182.6533 58.82809
183.1354 62.64169
183.6175 66.02057
184.0996 68.47000
184.5817 68.67029
185.0638 68.35773
185.5460 69.09033
186.0281 71.09836
186.5102 73.09412
186.9923 73.37177
187.4744 71.38144
187.9565 68.97769
188.4387 66.41757
188.9208 63.73645
189.4029 60.76175
189.8850 57.45605
190.3671 54.18481
190.8492 51.52377
191.3314 50.10931
191.8135 48.65320
192.2956 46.96811
192.7777 45.25522
193.2598 43.64185
193.7419 42.19019
194.2241 40.95197
194.7062 40.05829
195.1883 40.10754
195.6704 39.80930
196.1525 39.22766
196.6346 38.25671
197.1168 36.64294
197.5989 34.25067
198.0810 31.41125
198.5631 29.10681
199.0452 28.43750
199.5273 26.83524
200.0095 22.91882
200.4916 17.93753
200.9737 13.99777
201.4558 12.12976
201.9379 11.64871
202.4200 10.51166
202.9022 8.267456
203.3843 6.300507
203.8664 4.931091
204.3485 4.187561
204.8306 4.327667
205.3127 5.843597
205.7949 7.896210
206.2770 8.498108
206.7591 6.814728
207.2412 5.586456
207.7233 6.844910
208.2054 10.19696
208.6876 13.18262
209.1697 14.68295
209.6518 15.35474
210.1339 16.45084
210.6160 18.35547
211.0981 19.72003
211.5803 19.01804
212.0624 16.24622
212.5445 13.83649
213.0266 13.14905
213.5087 12.92746
213.9908 11.87866
214.4730 9.698578
214.9551 7.397308
215.4372 6.332062
215.9193 6.777008
216.4014 6.718933
216.8836 4.428162
217.3657 2.072266
217.8478 1.238983
218.3299 2.330658
218.8120 4.310089
219.2941 5.898468
219.7763 7.109955
220.2584 7.844238
220.7405 7.212769
221.2226 6.656647
221.7047 7.308807
222.1868 9.448273
222.6690 12.31976
223.1511 14.81888
223.6332 17.02667
224.1153 18.62567
224.5974 19.34695
225.0795 19.71649
225.5617 20.03528
226.0438 20.41083
226.5259 20.85419
227.0080 21.42926
227.4901 22.43030
227.9722 22.99152
228.4544 23.46036
228.9365 23.34570
229.4186 22.14343
229.9007 19.76276
230.3828 16.61880
230.8649 13.42331
231.3471 9.944824
231.8292 6.788330
232.3113 3.609589
232.7934 0.9126890
233.2755 0.7078250
233.7576 1.137726
234.2398 1.012054
234.7219 1.383301
235.2040 2.875153
235.6861 3.731934
236.1682 3.498962
236.6503 2.896271
237.1325 2.591309
237.6146 2.754456
238.0967 3.068756
238.5788 3.060974
239.0609 2.575348
239.5430 2.085083
240.0252 1.634338
240.5073 1.151917
240.9894 0.6150820
241.4715 5.8777001E-02
241.9536 0.5960080
242.4357 1.449951
242.9179 2.460205
243.4000 3.948761
243.8821 6.100433
244.3642 8.681549
244.8463 11.51889
245.3284 14.60040
245.8106 17.71808
246.2927 20.63333
246.7748 23.34796
247.2569 26.00900
247.7390 28.21811
248.2211 30.57437
248.7033 34.00360
249.1854 38.75449
249.6675 43.75302
250.1496 47.96210
250.6317 51.50433
251.1138 54.85577
251.5960 57.84277
252.0781 60.79926
252.5602 64.43762
253.0423 68.97775
253.5244 73.19165
254.0065 75.50055
254.4887 76.53012
254.9708 77.96680
255.4529 80.52216
255.9350 83.62631
256.4171 86.39206
256.8992 88.68079
257.3813 91.04376
257.8635 93.95639
258.3456 97.23212
258.8277 100.6646
259.3098 104.4999
259.7919 108.2927
260.2740 111.6036
260.7562 114.5634
261.2383 116.3757
261.7204 116.2835
262.2025 114.7553
262.6846 112.0673
263.1667 107.9529
263.6489 103.1411
264.1310 98.85626
264.6131 95.48782
265.0952 91.12494
265.5773 83.97162
266.0594 75.81705
266.5416 68.09692
267.0237 61.09125
267.5058 54.76920
267.9879 48.91379
268.4700 43.42200
268.9521 39.01193
269.4343 37.06189
269.9164 35.70514
270.3985 33.28656
270.8806 29.29752
271.3627 25.37433
271.8448 23.92679
272.3270 25.56244
272.8091 26.44888
273.2912 24.64233
273.7733 22.44225
274.2554 21.26942
274.7375 21.35211
275.2197 21.92853
275.7018 22.20122
276.1839 22.13033
276.6660 21.99084
277.1481 21.90479
277.6302 21.68866
278.1124 21.34947
278.5945 20.83617
279.0766 19.94505
279.5587 18.16154
280.0408 15.27786
280.5229 13.35388
281.0051 13.40845
281.4872 13.71303
281.9693 13.57011
282.4514 13.03113
282.9335 12.50391
283.4156 12.40529
283.8978 12.75058
284.3799 12.79305
284.8620 12.12900
285.3441 11.55424
285.8262 11.31549
286.3083 11.37717
286.7905 11.60580
287.2726 11.87682
287.7547 12.22104
288.2368 12.99020
288.7189 14.89378
289.2010 16.36546
289.6832 16.78525
290.1653 16.55515
290.6474 16.23749
291.1295 16.14059
291.6116 16.23651
292.0938 16.18375
292.5759 15.96552
293.0580 15.44768
293.5401 14.66989
294.0222 13.71719
294.5043 12.54927
294.9865 11.10460
295.4686 9.575668
295.9507 8.591858
296.4328 8.938736
296.9149 8.471985
297.3970 5.957108
297.8792 3.182556
298.3613 1.786194
298.8434 2.235092
299.3255 3.695923
299.8076 4.910355
300.2897 6.077759
300.7719 6.470367
301.2540 5.333954
301.7361 4.041336
302.2182 3.412537
302.7003 3.605515
303.1824 4.300690
303.6646 5.205994
304.1467 6.459366
304.6288 7.401428
305.1109 8.005051
305.5930 8.350037
306.0751 8.543457
306.5573 8.525299
307.0394 8.050674
307.5215 6.729553
308.0036 4.430771
308.4857 3.119720
308.9678 3.853485
309.4500 4.575348
309.9321 4.823288
310.4142 4.602264
310.8963 4.023529
311.3784 3.117920
311.8605 1.938873
312.3427 0.9236600
312.8248 5.6503002E-02
313.3069 0.6910250
313.7890 0.7374270
314.2711 0.4716030
314.7532 0.1981960
315.2354 5.7953000E-02
315.7175 8.1848003E-02
316.1996 0.3752290
316.6817 1.117249
317.1638 1.866333
317.6459 2.834137
318.1281 3.651154
318.6102 3.926163
319.0923 3.553726
319.5744 2.810364
320.0565 2.137299
320.5386 1.571121
321.0208 0.9945220
321.5029 0.1080780
321.9850 0.5703890
322.4671 0.5396730
322.9492 0.1522060
323.4313 0.9061580
323.9135 1.002243
324.3956 0.2404020
324.8777 0.1568150
325.3598 0.1575930
325.8419 0.5169220
326.3240 0.7310330
326.8062 0.7781370
327.2883 0.6822660
327.7704 0.4304960
328.2525 3.7140001E-02
328.7346 0.2272950
329.2167 0.1123350
329.6989 0.1612240
330.1810 0.7068020
330.6631 1.454987
331.1452 1.970367
331.6273 2.013718
332.1094 1.695770
332.5916 1.285492
333.0737 0.3598630
333.5558 0.1270290
334.0379 1.443588
334.5200 3.099289
335.0021 3.819168
335.4843 3.215912
335.9664 2.130539
336.4485 1.894531
336.9306 2.689758
337.4127 3.811264
337.8948 5.971909
338.3770 7.835358
338.8591 8.235352
339.3412 7.283401
339.8233 6.325516
340.3055 6.932983
340.7876 9.323715
341.2697 11.04335
341.7518 11.64418
342.2339 11.93915
342.7160 11.89156
343.1982 11.77522
343.6803 12.19035
344.1624 13.75409
344.6445 16.14221
345.1266 17.63525
345.6087 17.51379
346.0909 17.66081
346.5730 18.76833
347.0551 20.43182
347.5372 22.20428
348.0193 23.96999
348.5014 25.59726
348.9836 26.80348
349.4657 27.43884
349.9478 28.14047
350.4299 29.33923
350.9120 30.50604
351.3941 31.15410
351.8763 31.20404
352.3584 31.15202
352.8405 31.41350
353.3226 31.98657
353.8047 32.95833
354.2868 34.42462
354.7690 36.25304
355.2511 38.66986
355.7332 41.44873
356.2153 43.72289
356.6974 44.74796
357.1795 44.83121
357.6617 45.07240
358.1438 45.38567
358.6259 46.05966
359.1080 47.73354
359.5901 49.76286
360.0722 51.09517
360.5544 51.20093
361.0365 50.63396
361.5186 49.92920
362.0007 48.99345
362.4828 48.72217
362.9649 50.41240
363.4471 52.41849
363.9292 52.71051
364.4113 50.78314
364.8934 48.49008
365.3755 47.30798
365.8576 47.03076
366.3398 46.57045
366.8219 45.78790
367.3040 44.57971
367.7861 42.61652
368.2682 39.98866
368.7503 37.69679
369.2325 36.38953
369.7146 35.58275
370.1967 34.30588
370.6788 32.32861
371.1609 30.61163
371.6430 30.32007
372.1252 30.97635
372.6073 30.91255
373.0894 29.21362
373.5715 27.25667
374.0536 26.29626
374.5357 26.11993
375.0179 25.58524
375.5000 24.10538
375.9821 21.93843
376.4642 19.67618
376.9463 17.23946
377.4284 15.06607
377.9106 13.30931
378.3927 11.91107
378.8748 10.79161
379.3569 9.951813
379.8390 9.353073
380.3211 8.898621
380.8033 8.502335
381.2854 8.712006
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382.2496 12.00865
382.7317 12.96501
383.2138 13.14227
383.6960 13.67889
384.1781 15.55461
384.6602 18.65033
385.1423 21.13245
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386.1065 23.99138
386.5887 25.74463
387.0708 27.78755
387.5529 30.09343
388.0350 32.65572
388.5171 35.47810
388.9992 38.58977
389.4814 42.39098
389.9635 45.85393
390.4456 48.68520
390.9277 51.37878
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391.8919 58.06529
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393.3383 65.61014
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394.3025 67.39011
394.7846 67.62186
395.2668 67.49347
395.7489 67.03058
396.2310 66.18393
396.7131 64.87915
397.1952 63.32954
397.6773 62.25717
398.1595 61.71100
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399.6058 62.77203
400.0879 63.57878
400.5700 64.43567
401.0522 65.80768
401.5343 68.29559
402.0164 71.96899
402.4985 76.31856
402.9806 81.59079
403.4627 87.35779
403.9449 93.53876
404.4270 100.0669
404.9091 106.7624
405.3912 113.2684
405.8733 119.9969
406.3554 128.2459
406.8376 138.4442
407.3197 149.2792
407.8018 160.4940
408.2839 171.9313
408.7660 183.4421
409.2481 195.1591
409.7303 206.6077
410.2124 217.9794
410.6945 229.1220
411.1766 237.9693
411.6587 243.7980
412.1408 247.4523
412.6230 250.3799
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413.5872 251.7855
414.0693 247.1694
414.5514 239.6771
415.0335 230.6612
415.5157 220.0787
415.9978 209.2759
416.4799 199.2816
416.9620 189.6680
417.4441 179.1662
417.9262 167.0976
418.4084 154.9540
418.8905 143.0253
419.3726 131.6796
419.8547 122.1531
420.3368 115.0696
420.8189 109.2699
421.3011 102.8822
421.7832 95.53934
422.2653 89.22818
422.7474 84.42981
423.2295 80.57535
423.7116 77.45946
424.1938 74.91397
424.6759 72.22394
425.1580 68.63184
425.6401 64.27814
426.1222 61.73289
426.6043 62.59386
427.0865 63.10641
427.5686 61.96432
428.0507 60.02910
428.5328 58.48148
429.0149 57.77711
429.4970 57.68309
429.9792 57.79253
430.4613 58.07135
430.9434 58.66043
431.4255 60.15759
431.9076 61.41422
432.3897 61.85896
432.8719 61.46495
433.3540 60.42331
433.8361 58.83009
434.3182 56.76994
434.8003 54.69279
435.2824 52.71510
435.7646 50.45694
436.2467 47.78021
436.7288 44.87250
437.2109 41.76799
437.6930 38.46767
438.1751 35.52267
438.6573 33.82155
439.1394 33.43484
439.6215 32.60092
440.1036 31.01932
440.5857 29.10764
441.0678 27.03468
441.5500 24.81651
442.0321 22.57393
442.5142 20.06422
442.9963 17.70343
443.4784 16.43625
443.9605 16.44438
444.4427 16.35437
444.9248 15.36827
445.4069 13.81747
445.8890 12.33975
446.3711 10.93733
446.8532 9.921051
447.3354 9.736237
447.8175 9.875641
448.2996 9.332840
448.7817 7.883713
449.2638 6.259918
449.7459 5.159439
450.2281 4.583069
450.7102 4.198090
451.1923 4.033615
451.6744 4.064148
452.1565 4.579651
452.6386 5.316299
453.1208 5.400833
453.6029 4.313675
454.0850 2.679184
454.5671 2.025009
455.0492 3.303772
455.5313 4.135971
456.0135 4.398056
456.4956 4.297546
456.9777 3.808243
457.4598 2.983917
457.9419 2.306229
458.4240 2.262070
458.9062 2.871216
459.3883 3.205795
459.8704 2.986465
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