#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 12:50:57 +0300 (Thu, 26 Apr 2018) $
#$Revision: 448 $
#$URL: svn://172.16.1.111/rod/cif/2/31/00/2310000.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310000
loop_
_publ_author_name
'Clark, J. R.'
_publ_section_title
;
 Studies of borate minerals IV. The structure of inyoite, CaB3O3(OH)5*4H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              162
_journal_page_last               170
_journal_paper_doi               10.1107/S0365110X59000457
_journal_volume                  12
_journal_year                    1959
_chemical_compound_source        R050157
_chemical_formula_sum            'B3 Ca H13 O12'
_chemical_name_mineral           Inyoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114
_cell_angle_gamma                90
_cell_length_a                   10.63
_cell_length_b                   12.06
_cell_length_c                   8.405
_cell_volume                     984.348
_exptl_crystal_density_diffrn    1.873
_cod_original_formula_sum        'Ca B3 (O12 H13)'
_cod_database_code               9007447
_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            R050157.rod
_rod_data_source.block           3500000
_rod_database.code               2310000
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 9007447 COD http://www.crystallography.net/cod/9007447.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
138.3036 0.0000000E+00
138.7858 0.1743770
139.2679 2.295654
139.7500 6.894226
140.2321 12.04352
140.7142 19.14124
141.1963 24.96570
141.6785 28.21106
142.1606 28.64832
142.6427 26.69952
143.1248 22.49561
143.6069 14.02673
144.0890 7.766907
144.5712 3.513306
145.0533 1.095886
145.5354 0.4703980
146.0175 1.604370
146.4996 4.328186
146.9817 8.437866
147.4639 14.91968
147.9460 21.29022
148.4281 27.13348
148.9102 32.92114
149.3923 39.46039
149.8744 47.20538
150.3566 55.38300
150.8387 62.11407
151.3208 67.07648
151.8029 71.96295
152.2850 77.13562
152.7671 82.66339
153.2493 88.72125
153.7314 95.45819
154.2135 102.7961
154.6956 110.4434
155.1777 118.4024
155.6598 126.5760
156.1420 135.5847
156.6241 145.5414
157.1062 153.5241
157.5883 157.3264
158.0704 158.7745
158.5525 159.4374
159.0347 159.9046
159.5168 159.0864
159.9989 155.0518
160.4810 147.0126
160.9631 137.5699
161.4452 126.6039
161.9274 115.1899
162.4095 104.0141
162.8916 93.32330
163.3737 83.44360
163.8558 75.56635
164.3379 70.39545
164.8201 66.60254
165.3022 63.59583
165.7843 61.77594
166.2664 61.93744
166.7485 64.67407
167.2306 69.61200
167.7128 73.61157
168.1949 76.26593
168.6770 78.44537
169.1591 80.14648
169.6412 81.51093
170.1233 82.86749
170.6055 84.54059
171.0876 86.47589
171.5697 86.95941
172.0518 85.29749
172.5339 83.17133
173.0160 80.93207
173.4982 78.77356
173.9803 77.30634
174.4624 77.24805
174.9445 78.53394
175.4266 79.05396
175.9087 77.70117
176.3909 76.32452
176.8730 76.87286
177.3551 79.53125
177.8372 82.18085
178.3193 82.47363
178.8014 80.99817
179.2836 81.09894
179.7657 84.47638
180.2478 89.57544
180.7299 94.24341
181.2120 98.95343
181.6941 104.0702
182.1763 108.7596
182.6584 113.2833
183.1405 118.7972
183.6226 127.0066
184.1047 137.1052
184.5868 145.4149
185.0690 151.0991
185.5511 155.7486
186.0332 160.3705
186.5153 164.9251
186.9974 168.6255
187.4795 171.1616
187.9617 172.8256
188.4438 173.8037
188.9259 174.4056
189.4080 174.3699
189.8901 172.9915
190.3722 170.6565
190.8544 168.4261
191.3365 167.1138
191.8186 166.7715
192.3007 166.1484
192.7828 166.6095
193.2649 165.6001
193.7471 161.3603
194.2292 154.6351
194.7113 147.5374
195.1934 142.1147
195.6755 138.7366
196.1576 134.7310
196.6398 129.0710
197.1219 123.7294
197.6040 119.5820
198.0861 116.6761
198.5682 114.6147
199.0503 113.0693
199.5325 112.1016
200.0146 111.5331
200.4967 111.3474
200.9788 111.5099
201.4609 112.1838
201.9430 113.3222
202.4252 114.4366
202.9073 115.0485
203.3894 115.0850
203.8715 115.0471
204.3536 115.4081
204.8357 115.4465
205.3179 114.6064
205.8000 112.8242
206.2821 109.9937
206.7642 105.6391
207.2463 99.94421
207.7284 93.98059
208.2106 87.77063
208.6927 81.47418
209.1748 75.34705
209.6569 69.42288
210.1390 63.52344
210.6211 57.27527
211.1033 50.87830
211.5854 44.92123
212.0675 39.83163
212.5496 35.28754
213.0317 30.34763
213.5138 24.48557
213.9960 19.36731
214.4781 16.33926
214.9602 14.73694
215.4423 13.27847
215.9244 11.36282
216.4065 9.071838
216.8886 6.610596
217.3708 3.197357
217.8529 0.9068910
218.3350 1.349945
218.8171 3.381836
219.2992 4.829407
219.7813 4.139435
220.2635 1.669037
220.7456 0.1767880
221.2277 1.397705
221.7098 1.847107
222.1919 0.8599550
222.6740 0.8296810
223.1562 1.999237
223.6383 1.763214
224.1204 0.2279660
224.6025 1.321503
225.0846 3.324188
225.5667 4.827240
226.0489 5.553009
226.5310 5.628998
227.0131 5.234406
227.4952 4.421539
227.9773 3.244720
228.4594 2.585144
228.9416 2.972137
229.4237 3.353210
229.9058 3.549072
230.3879 3.564880
230.8700 3.446716
231.3521 3.224030
231.8343 2.900452
232.3164 2.505341
232.7985 1.762543
233.2806 1.250214
233.7627 1.400391
234.2448 1.899048
234.7270 2.050720
235.2091 1.348419
235.6912 5.9631001E-02
236.1733 0.7235110
236.6554 9.3506001E-02
237.1375 0.7037660
237.6197 0.3447570
238.1018 0.6336670
238.5839 1.386200
239.0660 1.381409
239.5481 0.7844240
240.0302 0.5423890
240.5124 0.6572270
240.9945 1.042999
241.4766 1.896606
241.9587 3.028595
242.4408 3.880615
242.9229 4.040436
243.4051 3.834412
243.8872 4.296204
244.3693 5.822968
244.8514 7.329163
245.3335 8.477753
245.8156 9.266388
246.2978 9.577850
246.7799 9.136108
247.2620 8.409454
247.7441 8.404968
248.2262 9.219543
248.7083 10.42447
249.1905 12.01990
249.6726 13.88358
250.1547 15.61658
250.6368 17.15573
251.1189 18.38690
251.6010 19.17569
252.0832 19.48679
252.5653 19.61627
253.0474 19.61368
253.5295 19.53348
254.0116 19.59296
254.4937 19.78397
254.9759 20.25308
255.4580 21.32428
255.9401 23.03809
256.4222 24.37012
256.9043 24.43298
257.3864 23.46970
257.8686 22.70654
258.3507 22.29895
258.8328 22.28293
259.3149 22.64600
259.7970 23.36685
260.2791 24.27582
260.7613 25.46140
261.2434 26.81793
261.7255 27.72946
262.2076 27.90314
262.6897 27.87900
263.1718 28.16382
263.6540 28.62018
264.1361 28.76382
264.6182 27.95398
265.1003 26.42853
265.5824 25.67563
266.0645 26.20932
266.5467 26.87329
267.0288 27.19153
267.5109 27.18610
267.9930 26.89359
268.4751 26.19067
268.9572 25.21835
269.4394 24.66089
269.9215 24.90369
270.4036 24.99051
270.8857 24.39203
271.3678 23.44690
271.8499 22.68405
272.3321 22.41040
272.8142 22.49338
273.2963 22.49344
273.7784 22.26981
274.2605 22.20071
274.7426 22.38083
275.2248 22.72055
275.7069 23.24869
276.1890 24.18469
276.6711 25.11423
277.1532 24.63419
277.6353 21.43286
278.1175 19.15408
278.5996 18.87265
279.0817 19.44678
279.5638 19.92697
280.0459 20.03806
280.5280 19.91125
281.0102 19.59451
281.4923 18.70462
281.9744 18.21686
282.4565 18.53555
282.9386 18.97580
283.4207 19.18121
283.9029 19.06500
284.3850 18.61664
284.8671 17.65775
285.3492 15.73633
285.8313 14.56378
286.3134 14.63412
286.7956 14.91577
287.2777 15.09195
287.7598 14.98761
288.2419 14.30096
288.7240 12.42883
289.2061 8.734314
289.6883 6.289001
290.1704 6.215271
290.6525 6.326569
291.1346 5.276398
291.6167 3.269867
292.0988 1.620148
292.5810 1.780945
293.0631 4.086792
293.5452 5.247803
294.0273 4.050201
294.5094 2.744720
294.9915 2.208466
295.4737 2.265381
295.9558 2.258118
296.4379 1.639954
296.9200 0.4227600
297.4021 0.6038210
297.8842 1.308533
298.3664 1.891144
298.8485 2.692932
299.3306 3.306549
299.8127 2.932129
300.2948 1.064941
300.7769 1.708466
301.2591 3.039307
301.7412 1.547485
302.2233 0.1854860
302.7054 0.9918520
303.1875 1.839905
303.6696 2.152924
304.1518 1.856567
304.6339 1.179596
305.1160 0.5906680
305.5981 0.1865840
306.0802 0.2841490
306.5623 0.8428340
307.0445 1.452332
307.5266 2.082733
308.0087 2.726227
308.4908 3.410461
308.9729 4.176178
309.4550 5.039063
309.9372 5.942413
310.4193 7.523804
310.9014 8.655273
311.3835 7.963806
311.8656 5.812561
312.3477 4.223083
312.8299 5.494873
313.3120 10.39319
313.7941 13.07092
314.2762 11.36414
314.7583 9.891602
315.2404 10.71704
315.7226 13.36975
316.2047 16.31128
316.6868 18.42523
317.1689 19.75293
317.6510 20.96436
318.1331 21.85474
318.6153 22.85956
319.0974 24.13019
319.5795 25.55731
320.0616 26.94806
320.5437 28.19507
321.0258 29.38202
321.5080 30.80652
321.9901 32.42151
322.4722 34.36719
322.9543 37.37903
323.4364 40.37000
323.9185 41.99695
324.4007 41.87555
324.8828 41.12708
325.3649 41.78137
325.8470 45.16034
326.3291 47.44000
326.8112 48.02203
327.2934 48.13416
327.7755 48.64429
328.2576 49.64203
328.7397 50.61597
329.2218 50.91620
329.7039 50.23468
330.1861 50.42487
330.6682 52.17047
331.1503 54.01202
331.6324 55.40314
332.1145 56.36462
332.5966 57.09113
333.0788 57.69293
333.5609 58.19128
334.0430 58.96887
334.5251 60.32971
335.0072 61.66132
335.4893 62.55359
335.9715 63.41003
336.4536 64.88458
336.9357 67.31360
337.4178 70.37238
337.8999 72.97589
338.3820 74.37714
338.8642 76.47388
339.3463 79.81396
339.8284 83.63617
340.3105 87.25494
340.7926 90.49573
341.2747 93.60968
341.7568 96.95770
342.2390 100.4965
342.7211 104.3819
343.2032 108.9436
343.6853 113.5092
344.1674 117.6964
344.6495 121.5104
345.1317 125.1671
345.6138 128.7728
346.0959 132.2874
346.5780 136.4447
347.0601 142.5534
347.5422 148.0415
348.0244 151.7288
348.5065 154.3383
348.9886 157.3908
349.4707 161.9683
349.9528 167.3685
350.4349 170.5782
350.9171 170.2896
351.3992 169.7265
351.8813 170.0293
352.3634 170.1716
352.8455 169.0602
353.3276 166.3193
353.8098 162.5134
354.2919 158.5589
354.7740 154.5201
355.2561 150.1138
355.7382 145.2620
356.2203 140.0707
356.7025 134.3281
357.1846 128.1713
357.6667 122.2674
358.1488 117.5048
358.6309 113.9529
359.1130 109.6204
359.5952 103.7151
360.0773 97.88928
360.5594 92.71722
361.0415 88.13794
361.5236 83.97131
362.0057 80.03815
362.4879 76.51959
362.9700 74.06354
363.4521 73.27136
363.9342 72.22784
364.4163 69.76617
364.8984 66.94635
365.3806 64.84613
365.8627 63.79559
366.3448 63.40344
366.8269 63.08057
367.3090 62.74933
367.7911 63.24890
368.2733 65.90887
368.7554 68.53125
369.2375 69.21899
369.7196 68.11804
370.2017 67.13318
370.6838 67.97339
371.1660 70.15466
371.6481 71.42511
372.1302 71.48541
372.6123 70.84528
373.0944 69.48615
373.5765 67.79846
374.0587 66.52618
374.5408 65.85181
375.0229 65.69684
375.5050 66.25098
375.9871 67.66272
376.4692 68.62830
376.9514 68.06146
377.4335 66.79590
377.9156 66.01953
378.3977 65.80927
378.8798 66.14746
379.3619 67.54578
379.8441 69.65039
380.3262 70.92798
380.8083 70.67377
381.2904 69.91327
381.7725 69.92493
382.2546 70.68127
382.7368 71.58228
383.2189 72.37762
383.7010 73.28210
384.1831 74.77692
384.6652 76.96545
385.1473 78.81665
385.6295 79.52362
386.1116 79.11475
386.5937 78.38007
387.0758 77.07983
387.5579 75.70013
388.0400 74.68433
388.5222 73.87164
389.0043 72.78809
389.4864 71.33920
389.9685 69.28586
390.4506 65.78705
390.9327 60.11578
391.4149 54.88635
391.8970 50.80576
392.3791 47.36777
392.8612 43.99512
393.3433 40.56418
393.8254 37.22729
394.3076 34.18747
394.7897 31.49512
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395.7539 25.76657
396.2360 23.21564
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397.2003 22.14731
397.6824 22.25345
398.1645 21.77728
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410.6995 38.48639
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411.6638 40.61954
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416.0028 36.94611
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417.4492 33.92960
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436.7338 4.469910
437.2159 5.128662
437.6981 3.904510
438.1802 1.925903
438.6623 0.5001220
439.1444 4.1839998E-02
439.6265 6.1797999E-02
440.1086 0.8096310
440.5908 2.549408
441.0729 3.787506
441.5550 3.961212
442.0371 4.156158
442.5192 4.715973
443.0013 5.682648
443.4835 7.082672
443.9656 9.054504
444.4477 11.35651
444.9298 13.08527
445.4119 13.93442
445.8940 15.01883
446.3762 16.93292
446.8583 19.11636
447.3404 21.05438
447.8225 22.64206
448.3046 24.24747
448.7867 26.31479
449.2689 28.71317
449.7510 30.62225
450.2331 31.56650
450.7152 32.74551
451.1973 35.51978
451.6794 39.30746
452.1616 42.63403
452.6437 44.34924
453.1258 46.03870
453.6079 49.45892
454.0900 54.36234
454.5721 58.99667
455.0543 62.36475
455.5364 65.38763
456.0185 70.06573
456.5006 76.56567
456.9827 83.40854
457.4648 90.54596
457.9470 97.69632
458.4291 104.4734
458.9112 110.8789
459.3933 117.4087
459.8754 124.4221
460.3575 131.9463
460.8397 140.4138
461.3218 150.9183
461.8039 160.9432
462.2860 170.0786
462.7681 178.2788
463.2502 185.6402
463.7324 192.1654
464.2145 197.3962
464.6966 200.6312
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