#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:35:14 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1168 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000587.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_1000587
loop_
_publ_author_name
'Bonazzi, P.'
'Mazzi, F.'
_publ_section_title
;
 Bottinoite, Ni(H2O)6[Sb(OH)6]2: Crystal structure, twinning and
 hydrogen-bond model Sample: BS2, synthetic Note: U(1,2) for Sb1 and Sb3
 changed to match symmetry constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1494
_journal_page_last               1500
_journal_volume                  81
_journal_year                    1996
_chemical_compound_source        R060263
_chemical_formula_sum            'Ni O18 Sb2'
_chemical_name_mineral           Bottinoite
_space_group_IT_number           143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.060
_cell_length_b                   16.060
_cell_length_c                   9.792
_cell_volume                     2187.223
_exptl_crystal_density_diffrn    2.688
_cod_original_formula_sum        'Sb2 Ni O18'
_cod_database_code               9001785
_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            R060263.rod
_rod_data_source.block           3500000
_rod_database.code               1000587
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 9001785 COD http://www.crystallography.net/cod/9001785.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
91.53320 0.0000000E+00
92.01532 1.189697
92.49744 0.1173250
92.97955 4.294800
93.46167 10.38095
93.94379 13.87083
94.42590 15.95940
94.90802 17.23816
95.39014 17.78105
95.87225 17.52036
96.35437 16.88271
96.83649 15.91299
97.31860 14.99927
97.80072 14.48065
98.28284 14.13437
98.76495 14.02834
99.24707 14.93945
99.72919 17.69875
100.2113 20.36101
100.6934 23.03743
101.1755 25.36287
101.6577 26.57246
102.1398 25.91209
102.6219 23.07959
103.1040 19.95140
103.5861 16.17229
104.0682 12.38188
104.5504 8.606262
105.0325 4.968155
105.5146 1.907578
105.9967 0.1197660
106.4788 1.3890000E-03
106.9609 0.2518160
107.4431 0.8916780
107.9252 1.881866
108.4073 3.037170
108.8894 4.221054
109.3715 5.710800
109.8536 7.978790
110.3358 10.97969
110.8179 14.47250
111.3000 18.61519
111.7821 23.41913
112.2642 28.13252
112.7463 32.41994
113.2285 36.32306
113.7106 40.10274
114.1927 44.10942
114.6748 47.46448
115.1569 48.45413
115.6390 45.88022
116.1212 43.77341
116.6033 43.82707
117.0854 44.70528
117.5675 44.97704
118.0496 43.88844
118.5317 41.86021
119.0139 40.79805
119.4960 41.72299
119.9781 42.61000
120.4602 43.04652
120.9423 43.33075
121.4244 43.81276
121.9066 44.79080
122.3887 46.32285
122.8708 47.18024
123.3529 47.36691
123.8350 48.19994
124.3171 49.50307
124.7993 51.51012
125.2814 53.25366
125.7635 53.49265
126.2456 51.73254
126.7277 50.00323
127.2098 48.63542
127.6920 47.41139
128.1741 46.02031
128.6562 43.82994
129.1383 40.86128
129.6204 37.42114
130.1025 33.72866
130.5847 30.27826
131.0668 27.18288
131.5489 24.28046
132.0310 21.40072
132.5131 18.45451
132.9952 15.96652
133.4774 14.21339
133.9595 13.17723
134.4416 12.66124
134.9237 12.70113
135.4058 13.45673
135.8879 13.71996
136.3701 12.44948
136.8522 10.99731
137.3343 10.07644
137.8164 9.740303
138.2985 9.933784
138.7806 10.53866
139.2628 11.82815
139.7449 13.05585
140.2270 14.22637
140.7091 15.22231
141.1912 15.88461
141.6733 16.12037
142.1555 16.11141
142.6376 16.50551
143.1197 18.04765
143.6018 19.17960
144.0839 19.72178
144.5660 19.74595
145.0482 19.35466
145.5303 18.58158
146.0124 17.46053
146.4945 16.22434
146.9766 14.19431
147.4587 12.72171
147.9409 13.08511
148.4230 14.81805
148.9051 15.75074
149.3872 14.53067
149.8693 11.06747
150.3514 8.391785
150.8336 6.983498
151.3157 6.141380
151.7978 5.245712
152.2799 4.243080
152.7620 3.420265
153.2441 3.520218
153.7263 3.940117
154.2084 3.527687
154.6905 0.9881590
155.1726 2.507065
155.6547 4.237465
156.1368 3.400925
156.6190 2.137650
157.1011 1.530205
157.5832 1.406067
158.0653 1.452583
158.5474 1.546791
159.0295 1.675323
159.5117 1.649384
159.9938 1.297035
160.4759 0.9513400
160.9580 0.7048420
161.4401 0.5616680
161.9222 0.4954530
162.4044 0.4587400
162.8865 0.4177550
163.3686 0.6498030
163.8507 1.757736
164.3328 2.614182
164.8149 2.646568
165.2971 1.875145
165.7792 0.6882100
166.2613 0.5248490
166.7434 1.951271
167.2255 2.752174
167.7076 2.662758
168.1898 2.228127
168.6719 1.716827
169.1540 1.214767
169.6361 0.8136830
170.1182 0.6264040
170.6003 0.6315160
171.0825 0.9981690
171.5646 2.138840
172.0467 3.492470
172.5288 4.406372
173.0109 4.679588
173.4930 4.590660
173.9752 4.510056
174.4573 4.412560
174.9394 4.418396
175.4215 4.635826
175.9036 4.980675
176.3857 5.228592
176.8679 5.226921
177.3500 5.255661
177.8321 5.800453
178.3142 6.933136
178.7963 7.827881
179.2784 7.619499
179.7606 6.503067
180.2427 6.189835
180.7248 7.982468
181.2069 10.00266
181.6890 10.34213
182.1711 8.802513
182.6533 7.151588
183.1354 7.320396
183.6175 9.593956
184.0996 11.43085
184.5817 11.77438
185.0638 11.78790
185.5460 12.13110
186.0281 12.94253
186.5102 13.89531
186.9923 14.37391
187.4744 13.85966
187.9565 14.31612
188.4387 16.93648
188.9208 19.90701
189.4029 21.88344
189.8850 22.47590
190.3671 22.26583
190.8492 22.31921
191.3314 22.55933
191.8135 23.28543
192.2956 24.88169
192.7777 26.72429
193.2598 28.29181
193.7419 29.36815
194.2241 30.06714
194.7062 30.67336
195.1883 30.92224
195.6704 31.41653
196.1525 32.34885
196.6346 33.48272
197.1168 34.59702
197.5989 35.59827
198.0810 36.44070
198.5631 36.97140
199.0452 36.91668
199.5273 36.93130
200.0095 37.11886
200.4916 37.44133
200.9737 37.84111
201.4558 38.29205
201.9379 38.82224
202.4200 39.54977
202.9022 40.64725
203.3843 41.49743
203.8664 41.70430
204.3485 41.52940
204.8306 41.59621
205.3127 42.19146
205.7949 43.12272
206.2770 43.95856
206.7591 44.64355
207.2412 45.39301
207.7233 46.46076
208.2054 47.73533
208.6876 48.62852
209.1697 48.62555
209.6518 48.31870
210.1339 48.57485
210.6160 49.50719
211.0981 50.69019
211.5803 51.94587
212.0624 53.29193
212.5445 54.29982
213.0266 54.49979
213.5087 54.24623
213.9908 53.87133
214.4730 53.43797
214.9551 53.28477
215.4372 54.06017
215.9193 56.00946
216.4014 57.30820
216.8836 56.81889
217.3657 55.82433
217.8478 55.09889
218.3299 54.82182
218.8120 54.82591
219.2941 54.89062
219.7763 54.98423
220.2584 55.22636
220.7405 55.75462
221.2226 56.34272
221.7047 56.87819
222.1868 57.34576
222.6690 57.64410
223.1511 57.49599
223.6332 56.55937
224.1153 56.05293
224.5974 56.16460
225.0795 56.56919
225.5617 57.11195
226.0438 57.72354
226.5259 58.31034
227.0080 58.67859
227.4901 58.53668
227.9722 58.73859
228.4544 59.49729
228.9365 60.46762
229.4186 61.25246
229.9007 61.77541
230.3828 62.43987
230.8649 64.03908
231.3471 68.03466
231.8292 70.54502
232.3113 70.93312
232.7934 70.35638
233.2755 69.53658
233.7576 68.74021
234.2398 68.12354
234.7219 67.98290
235.2040 68.92380
235.6861 69.23965
236.1682 68.78502
236.6503 67.81158
237.1325 66.45950
237.6146 64.77573
238.0967 62.87234
238.5788 60.93750
239.0609 59.08494
239.5430 56.86138
240.0252 53.89011
240.5073 50.70193
240.9894 47.88144
241.4715 45.56911
241.9536 43.47743
242.4357 41.16156
242.9179 38.49876
243.4000 36.21530
243.8821 34.67022
244.3642 33.41425
244.8463 31.95384
245.3284 30.17675
245.8106 28.29404
246.2927 26.38562
246.7748 24.41161
247.2569 23.22012
247.7390 23.77979
248.2211 24.81392
248.7033 24.61694
249.1854 22.81915
249.6675 20.72147
250.1496 19.68813
250.6317 19.55161
251.1138 19.32644
251.5960 18.70490
252.0781 17.93118
252.5602 17.37193
253.0423 17.10851
253.5244 16.79548
254.0065 16.38805
254.4887 15.74451
254.9708 14.26715
255.4529 10.74515
255.9350 6.731232
256.4171 4.654068
256.8992 4.934601
257.3813 5.536545
257.8635 5.102203
258.3456 3.990211
258.8277 2.674355
259.3098 0.9880370
259.7919 0.6491550
260.2740 1.468697
260.7562 1.258888
261.2383 1.150574
261.7204 2.043991
262.2025 3.367516
262.6846 4.434120
263.1667 4.968010
263.6489 5.261070
264.1310 5.767525
264.6131 6.570152
265.0952 7.226723
265.5773 7.475220
266.0594 7.497124
266.5416 7.449791
267.0237 7.395737
267.5058 7.225426
267.9879 6.716240
268.4700 5.776680
268.9521 4.925385
269.4343 4.713951
269.9164 4.458023
270.3985 3.498871
270.8806 1.628700
271.3627 0.4740220
271.8448 1.844246
272.3270 2.275520
272.8091 3.090714
273.2912 4.643845
273.7733 6.678581
274.2554 9.206459
274.7375 12.22285
275.2197 15.39051
275.7018 18.28067
276.1839 20.77695
276.6660 23.66790
277.1481 27.14835
277.6302 31.01527
278.1124 35.40034
278.5945 40.21352
279.0766 44.88756
279.5587 48.72587
280.0408 51.61066
280.5229 54.82768
281.0051 58.63011
281.4872 62.61588
281.9693 66.74137
282.4514 70.92438
282.9335 75.00215
283.4156 78.63059
283.8978 81.78302
284.3799 85.76325
284.8620 91.13236
285.3441 96.85127
285.8262 102.7681
286.3083 108.7531
286.7905 114.5992
287.2726 120.0583
287.7547 125.2100
288.2368 130.7734
288.7189 137.5966
289.2010 143.7974
289.6832 148.2659
290.1653 151.8963
290.6474 156.0905
291.1295 161.6697
291.6116 168.3105
292.0938 174.6824
292.5759 180.6064
293.0580 186.4605
293.5401 192.3744
294.0222 198.2540
294.5043 203.9319
294.9865 209.3346
295.4686 214.5639
295.9507 219.8164
296.4328 224.8322
296.9149 230.3773
297.3970 237.3871
297.8792 244.4102
298.3613 249.9594
298.8434 253.6605
299.3255 256.5326
299.8076 260.4115
300.2897 266.2955
300.7719 270.8734
301.2540 273.8915
301.7361 275.8745
302.2182 276.9743
302.7003 277.3034
303.1824 277.1666
303.6646 277.0008
304.1467 277.0322
304.6288 276.1606
305.1109 273.5213
305.5930 270.7849
306.0751 268.8058
306.5573 267.4966
307.0394 266.1962
307.5215 264.2162
308.0036 261.4514
308.4857 259.4142
308.9678 258.6057
309.4500 258.0650
309.9321 257.6619
310.4142 257.3169
310.8963 256.9186
311.3784 256.3594
311.8605 255.6950
312.3427 255.3688
312.8248 255.5257
313.3069 255.8985
313.7890 256.2657
314.2711 256.8634
314.7532 258.1139
315.2354 260.2470
315.7175 262.9043
316.1996 264.9886
316.6817 265.9371
317.1638 267.1945
317.6459 269.0706
318.1281 271.1713
318.6102 273.0141
319.0923 274.4673
319.5744 275.9910
320.0565 278.4981
320.5386 282.5948
321.0208 286.3454
321.5029 289.2491
321.9850 292.1496
322.4671 295.6447
322.9492 299.7749
323.4313 304.0849
323.9135 308.0624
324.3956 311.5524
324.8777 315.5045
325.3598 319.9517
325.8419 324.8675
326.3240 330.2343
326.8062 336.1060
327.2883 342.6832
327.7704 350.3389
328.2525 359.0029
328.7346 367.1236
329.2167 374.2807
329.6989 381.2852
330.1810 388.1338
330.6631 395.0218
331.1452 402.3781
331.6273 410.5821
332.1094 418.9423
332.5916 425.1682
333.0737 427.9409
333.5558 430.7368
334.0379 435.0114
334.5200 439.1533
335.0021 441.6354
335.4843 441.9933
335.9664 440.8472
336.4485 439.0917
336.9306 436.7114
337.4127 433.5903
337.8948 429.5862
338.3770 424.9939
338.8591 420.1705
339.3412 414.9973
339.8233 408.8840
340.3055 400.9455
340.7876 391.0327
341.2697 381.1769
341.7518 370.7790
342.2339 361.1425
342.7160 353.4188
343.1982 346.8979
343.6803 339.7812
344.1624 330.5613
344.6445 319.7744
345.1266 310.2451
345.6087 302.5164
346.0909 295.2736
346.5730 288.0075
347.0551 280.8703
347.5372 274.0696
348.0193 267.5862
348.5014 261.5639
348.9836 256.3297
349.4657 252.2155
349.9478 247.8562
350.4299 242.5181
350.9120 237.0188
351.3941 231.9617
351.8763 227.4662
352.3584 223.2291
352.8405 218.8089
353.3226 214.1600
353.8047 210.3959
354.2868 208.4800
354.7690 206.6577
355.2511 203.7236
355.7332 199.8567
356.2153 196.0044
356.6974 192.7267
357.1795 189.9458
357.6617 187.3943
358.1438 185.1788
358.6259 183.0033
359.1080 180.7341
359.5901 178.4012
360.0722 176.0551
360.5544 173.8465
361.0365 171.4844
361.5186 168.4177
362.0007 164.5780
362.4828 160.6629
362.9649 156.7333
363.4471 152.9987
363.9292 149.7685
364.4113 147.1838
364.8934 144.5796
365.3755 141.3581
365.8576 137.6329
366.3398 134.0282
366.8219 130.6628
367.3040 127.4583
367.7861 124.5483
368.2682 121.8801
368.7503 118.6374
369.2325 114.1601
369.7146 108.9846
370.1967 103.9676
370.6788 99.15858
371.1609 94.61172
371.6430 90.51630
372.1252 86.72061
372.6073 82.84459
373.0894 78.94000
373.5715 74.88425
374.0536 70.41936
374.5357 65.66444
375.0179 61.24759
375.5000 57.67313
375.9821 54.53581
376.4642 50.69414
376.9463 45.67751
377.4284 41.07019
377.9106 37.54156
378.3927 34.80750
378.8748 32.45166
379.3569 30.38857
379.8390 28.51168
380.3211 26.74535
380.8033 25.16619
381.2854 23.26186
381.7675 20.56902
382.2496 17.90646
382.7317 16.05159
383.2138 14.94072
383.6960 13.73418
384.1781 11.68842
384.6602 8.948471
385.1423 7.280319
385.6244 7.945229
386.1065 8.131035
386.5887 6.184395
387.0708 3.206177
387.5529 1.161728
388.0350 0.9331970
388.5171 1.832031
388.9992 2.364914
389.4814 2.602432
389.9635 2.265045
390.4456 0.5928730
390.9277 1.168457
391.4098 1.801888
391.8919 1.259941
392.3741 0.6011120
392.8562 0.9987720
393.3383 2.712105
393.8204 3.651749
394.3025 3.178680
394.7846 2.700813
395.2668 2.769592
395.7489 3.157318
396.2310 3.362015
396.7131 3.070679
397.1952 2.447639
397.6773 2.063103
398.1595 2.093437
398.6416 2.081505
399.1237 1.834236
399.6058 1.609650
400.0879 1.803047
400.5700 2.427307
401.0522 2.869263
401.5343 2.081779
402.0164 0.3236770
402.4985 1.640854
402.9806 0.2536390
403.4627 0.9175420
403.9449 0.3610230
404.4270 1.455605
404.9091 3.177940
405.3912 3.957016
405.8733 4.070068
406.3554 4.299927
406.8376 4.557182
407.3197 4.968475
407.8018 5.924667
408.2839 6.898926
408.7660 7.310974
409.2481 7.001442
409.7303 6.515968
410.2124 6.329300
410.6945 6.386932
411.1766 6.521400
411.6587 6.728584
412.1408 7.013687
412.6230 7.438339
413.1051 7.951866
413.5872 8.263451
414.0693 8.086998
414.5514 7.728981
415.0335 7.697403
415.5157 8.037056
415.9978 8.388107
416.4799 8.512505
416.9620 8.468819
417.4441 8.477432
417.9262 8.768471
418.4084 8.916389
418.8905 8.465858
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