#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:45:25 +0300 (Thu, 26 Apr 2018) $
#$Revision: 563 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000108.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_1000108
loop_
_publ_author_name
'Huminicki, D. M. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Refinement of the crystal structure of aminoffite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              915
_journal_page_last               922
_journal_paper_doi               10.2113/gscanmin.40.3.915
_journal_volume                  40
_journal_year                    2002
_chemical_compound_source        R100055
_chemical_formula_sum            'Be2 Ca3 H2 O12 Si3'
_chemical_name_mineral           Aminoffite
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.809
_cell_length_b                   9.809
_cell_length_c                   9.844
_cell_volume                     947.155
_exptl_crystal_density_diffrn    2.921
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'Ca3 Si3 Be2 O12 H2'
_cod_database_code               9004680
_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            R100055.rod
_rod_data_source.block           3500000
_rod_database.code               1000108
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 9004680 COD http://www.crystallography.net/cod/9004680.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
91.53320 0.0000000E+00
92.01532 2.080414
92.49744 4.756805
92.97955 11.59978
93.46167 18.40489
93.94379 21.29138
94.42590 21.29623
94.90802 19.94542
95.39014 18.56848
95.87225 17.00240
96.35437 15.19051
96.83649 13.27968
97.31860 10.28680
97.80072 7.253998
98.28284 5.245728
98.76495 4.157669
99.24707 3.520508
99.72919 3.276550
100.2113 2.720566
100.6934 1.633636
101.1755 0.3308260
101.6577 0.6258390
102.1398 0.7633510
102.6219 0.2117770
103.1040 0.8957060
103.5861 3.960648
104.0682 7.721497
104.5504 9.600143
105.0325 9.491287
105.5146 8.178558
105.9967 6.781952
106.4788 5.385696
106.9609 4.658798
107.4431 4.992386
107.9252 5.959579
108.4073 7.111557
108.8894 8.558029
109.3715 9.928482
109.8536 10.71034
110.3358 11.04613
110.8179 10.68042
111.3000 9.075699
111.7821 6.407867
112.2642 3.999664
112.7463 2.237732
113.2285 1.124603
113.7106 0.8128810
114.1927 1.549683
114.6748 2.491898
115.1569 2.327454
115.6390 0.4863740
116.1212 0.9139860
116.6033 1.180817
117.0854 0.8661350
117.5675 0.4861300
118.0496 0.3085940
118.5317 0.2774350
119.0139 3.4317002E-02
119.4960 0.9658660
119.9781 1.887878
120.4602 2.598297
120.9423 3.234207
121.4244 4.017868
121.9066 5.120255
122.3887 6.555481
122.8708 8.153397
123.3529 9.904114
123.8350 11.78024
124.3171 14.02393
124.7993 16.52327
125.2814 18.71709
125.7635 20.10770
126.2456 20.62021
126.7277 20.33878
127.2098 18.56377
127.6920 16.30391
128.1741 14.65298
128.6562 13.59682
129.1383 13.06291
129.6204 13.49992
130.1025 14.82178
130.5847 16.20616
131.0668 17.15923
131.5489 17.67830
132.0310 18.16560
132.5131 19.03168
132.9952 20.09092
133.4774 20.96837
133.9595 21.49427
134.4416 21.94735
134.9237 22.50358
135.4058 23.19907
135.8879 23.83413
136.3701 24.59516
136.8522 25.15996
137.3343 25.41000
137.8164 25.32225
138.2985 24.78650
138.7806 23.47823
139.2628 20.61117
139.7449 18.41983
140.2270 17.23006
140.7091 16.62262
141.1912 16.27657
141.6733 16.04821
142.1555 15.92850
142.6376 15.89602
143.1197 15.88421
143.6018 16.04391
144.0839 16.20793
144.5660 16.57478
145.0482 17.50278
145.5303 19.24934
146.0124 21.69642
146.4945 23.98892
146.9766 25.85098
147.4587 27.84931
147.9409 30.19868
148.4230 32.88585
148.9051 35.88728
149.3872 39.96178
149.8693 44.32459
150.3514 47.56738
150.8336 49.23616
151.3157 50.03619
151.7978 50.35445
152.2799 50.11073
152.7620 50.02100
153.2441 50.54814
153.7263 51.60422
154.2084 53.22015
154.6905 55.98782
155.1726 59.23882
155.6547 61.69350
156.1368 63.76401
156.6190 64.02691
157.1011 61.82771
157.5832 57.61253
158.0653 52.07745
158.5474 45.21098
159.0295 37.14496
159.5117 29.64752
159.9938 22.42010
160.4759 16.26096
160.9580 11.57173
161.4401 8.190422
161.9222 5.701935
162.4044 3.854614
162.8865 2.744171
163.3686 1.625763
163.8507 0.3285900
164.3328 0.8453140
164.8149 1.815544
165.2971 2.536163
165.7792 2.918205
166.2613 2.841331
166.7434 2.111732
167.2255 1.445236
167.7076 0.6608660
168.1898 4.7501002E-02
168.6719 0.1072690
169.1540 0.2318270
169.6361 0.7868420
170.1182 1.194992
170.6003 1.460068
171.0825 1.500534
171.5646 1.039948
172.0467 0.4131320
172.5288 5.4848000E-02
173.0109 0.1199570
173.4930 0.4290310
173.9752 0.7414860
174.4573 1.052628
174.9394 1.071068
175.4215 0.6498410
175.9036 0.1097110
176.3857 1.036148
176.8679 2.198112
177.3500 3.414299
177.8321 4.359100
178.3142 5.000450
178.7963 5.686615
179.2784 6.708923
179.7606 8.022484
180.2427 9.167297
180.7248 9.856651
181.2069 10.46278
181.6890 11.35484
182.1711 12.57570
182.6533 13.80345
183.1354 14.57740
183.6175 14.77640
184.0996 15.42281
184.5817 17.19299
185.0638 19.23313
185.5460 21.22266
186.0281 23.06852
186.5102 24.53499
186.9923 25.20596
187.4744 24.78266
187.9565 24.35614
188.4387 23.99158
188.9208 23.71155
189.4029 23.48119
189.8850 23.30327
190.3671 23.29947
190.8492 23.68759
191.3314 24.46220
191.8135 25.73045
192.2956 27.64777
192.7777 29.90580
193.2598 32.24187
193.7419 34.54727
194.2241 36.89754
194.7062 39.47055
195.1883 42.61951
195.6704 45.61093
196.1525 48.33376
196.6346 50.91304
197.1168 53.44823
197.5989 55.96574
198.0810 58.53667
198.5631 61.37697
199.0452 64.71865
199.5273 68.00838
200.0095 71.18878
200.4916 74.25359
200.9737 77.32908
201.4558 80.59303
201.9379 83.68124
202.4200 85.58878
202.9022 86.57298
203.3843 86.39561
203.8664 84.70956
204.3485 81.74431
204.8306 78.02787
205.3127 73.53488
205.7949 68.67427
206.2770 64.34058
206.7591 60.49665
207.2412 57.11690
207.7233 54.28104
208.2054 51.93341
208.6876 49.76930
209.1697 47.45900
209.6518 45.49521
210.1339 44.50484
210.6160 44.66887
211.0981 45.37105
211.5803 46.26079
212.0624 47.33694
212.5445 48.36948
213.0266 49.41588
213.5087 50.26553
213.9908 50.77690
214.4730 50.94617
214.9551 50.66321
215.4372 49.71670
215.9193 48.02238
216.4014 46.16854
216.8836 43.72035
217.3657 41.51167
217.8478 40.21286
218.3299 39.99121
218.8120 40.30077
219.2941 40.45059
219.7763 40.37756
220.2584 40.36465
220.7405 40.57394
221.2226 40.79347
221.7047 40.89146
222.1868 40.79665
222.6690 40.48750
223.1511 39.86126
223.6332 38.67473
224.1153 37.83684
224.5974 37.83138
225.0795 37.96160
225.5617 37.73112
226.0438 36.99114
226.5259 35.93091
227.0080 34.82919
227.4901 33.34167
227.9722 32.48808
228.4544 32.61134
228.9365 33.11281
229.4186 33.63958
229.9007 34.06352
230.3828 34.36754
230.8649 34.51463
231.3471 34.41772
231.8292 34.24582
232.3113 34.04802
232.7934 33.77296
233.2755 33.44684
233.7576 33.07379
234.2398 32.50459
234.7219 31.54990
235.2040 30.04259
235.6861 28.35092
236.1682 26.30650
236.6503 24.17024
237.1325 22.05486
237.6146 20.02159
238.0967 18.31786
238.5788 17.38988
239.0609 17.78135
239.5430 17.71700
240.0252 16.50587
240.5073 15.12811
240.9894 14.60598
241.4715 15.17831
241.9536 16.30692
242.4357 17.32982
242.9179 18.21175
243.4000 19.13097
243.8821 20.10972
244.3642 21.12871
244.8463 22.27366
245.3284 23.58496
245.8106 24.70611
246.2927 25.15722
246.7748 24.92602
247.2569 24.53222
247.7390 23.87047
248.2211 23.15967
248.7033 22.49194
249.1854 21.81750
249.6675 21.68599
250.1496 22.94886
250.6317 25.41172
251.1138 27.84349
251.5960 30.05186
252.0781 32.07670
252.5602 34.09094
253.0423 36.16650
253.5244 37.85735
254.0065 38.86879
254.4887 39.19761
254.9708 38.55827
255.4529 36.70203
255.9350 33.90274
256.4171 30.30517
256.8992 25.72752
257.3813 21.21732
257.8635 17.42314
258.3456 14.20907
258.8277 11.44882
259.3098 9.208664
259.7919 7.371910
260.2740 5.781654
260.7562 4.425758
261.2383 3.369911
261.7204 2.912109
262.2025 2.715141
262.6846 2.348114
263.1667 1.573433
263.6489 0.7168960
264.1310 0.2378010
264.6131 0.1849440
265.0952 0.2998350
265.5773 0.4970020
266.0594 0.7973180
266.5416 1.242020
267.0237 1.851501
267.5058 2.587860
267.9879 3.508224
268.4700 4.716286
268.9521 5.618256
269.4343 5.581848
269.9164 5.378456
270.3985 5.587189
270.8806 6.355751
271.3627 7.448242
271.8448 8.724487
272.3270 10.30975
272.8091 11.44497
273.2912 11.52343
273.7733 11.34505
274.2554 11.36761
274.7375 11.67184
275.2197 12.08131
275.7018 12.48083
276.1839 12.91486
276.6660 13.03746
277.1481 12.41502
277.6302 11.73415
278.1124 11.38542
278.5945 11.36629
279.0766 11.36838
279.5587 11.18337
280.0408 10.84457
280.5229 10.02232
281.0051 8.004211
281.4872 6.083130
281.9693 4.921959
282.4514 4.389801
282.9335 3.881248
283.4156 2.738220
283.8978 0.9313280
284.3799 0.1323170
284.8620 0.2195660
285.3441 0.6993710
285.8262 0.8007810
286.3083 0.6780400
286.7905 0.7703930
287.2726 1.516312
287.7547 2.786461
288.2368 3.281776
288.7189 2.179199
289.2010 1.239502
289.6832 1.026810
290.1653 1.267624
290.6474 1.533440
291.1295 1.587120
291.6116 1.465523
292.0938 1.322456
292.5759 1.200089
293.0580 0.9959110
293.5401 0.5710680
294.0222 0.1443710
294.5043 6.0653999E-02
294.9865 6.3789003E-02
295.4686 0.3793330
295.9507 0.4764020
296.4328 5.6968998E-02
296.9149 0.1891170
297.3970 0.4775160
297.8792 1.424904
298.3613 2.115585
298.8434 2.390129
299.3255 2.603867
299.8076 3.483490
300.2897 5.574081
300.7719 7.304054
301.2540 8.162651
301.7361 8.962158
302.2182 10.12451
302.7003 11.77946
303.1824 13.93226
303.6646 16.69984
304.1467 20.32610
304.6288 23.50526
305.1109 25.70161
305.5930 28.08128
306.0751 31.37256
306.5573 35.36092
307.0394 39.25685
307.5215 42.37389
308.0036 44.71838
308.4857 47.11660
308.9678 49.66346
309.4500 52.15669
309.9321 54.35541
310.4142 56.48610
310.8963 58.96268
311.3784 62.07472
311.8605 65.77615
312.3427 69.68355
312.8248 74.10384
313.3069 78.39293
313.7890 82.26467
314.2711 86.01721
314.7532 90.04523
315.2354 94.51536
315.7175 99.39229
316.1996 104.5535
316.6817 110.2342
317.1638 115.8875
317.6459 120.9048
318.1281 126.1573
318.6102 132.4677
319.0923 140.0760
319.5744 148.5000
320.0565 157.0685
320.5386 166.1134
321.0208 174.4677
321.5029 182.3546
321.9850 189.4432
322.4671 195.8023
322.9492 201.3028
323.4313 205.4597
323.9135 207.9333
324.3956 208.8643
324.8777 207.2033
325.3598 202.8650
325.8419 196.0021
326.3240 185.4813
326.8062 172.2306
327.2883 158.3007
327.7704 144.9812
328.2525 132.3331
328.7346 120.9543
329.2167 111.0821
329.6989 102.3352
330.1810 95.11597
330.6631 88.80985
331.1452 82.61157
331.6273 76.06973
332.1094 69.38885
332.5916 63.21967
333.0737 57.78325
333.5558 52.52672
334.0379 47.22885
334.5200 42.08096
335.0021 37.25474
335.4843 32.79428
335.9664 28.79478
336.4485 25.48383
336.9306 23.00153
337.4127 20.78316
337.8948 18.80894
338.3770 17.03397
338.8591 15.45388
339.3412 14.05408
339.8233 12.81886
340.3055 11.68192
340.7876 10.62370
341.2697 9.919945
341.7518 10.06585
342.2339 10.09429
342.7160 9.522018
343.1982 8.524910
343.6803 7.557655
344.1624 6.908012
344.6445 6.538841
345.1266 6.318268
345.6087 6.543129
346.0909 6.406158
346.5730 5.418953
347.0551 4.056877
347.5372 2.887199
348.0193 2.110451
348.5014 1.685425
348.9836 1.660995
349.4657 2.272736
349.9478 2.490517
350.4299 1.635620
350.9120 0.5342030
351.3941 0.2093580
351.8763 0.4839710
352.3584 0.6278760
352.8405 1.083214
353.3226 1.872757
353.8047 2.211075
354.2868 1.552948
354.7690 0.8717960
355.2511 0.9148330
355.7332 1.526520
356.2153 1.980751
356.6974 1.560493
357.1795 0.5631640
357.6617 0.2471850
358.1438 0.9778750
358.6259 1.658730
359.1080 1.557076
359.5901 1.021889
360.0722 0.6058430
360.5544 0.5769200
361.0365 0.6687620
361.5186 0.3690410
362.0007 0.4190370
362.4828 0.7891310
362.9649 0.1556320
363.4471 1.411400
363.9292 1.756401
364.4113 0.9068910
364.8934 0.1269530
365.3755 0.5505830
365.8576 0.4695130
366.3398 0.4855270
366.8219 0.8187790
367.3040 1.160934
367.7861 1.129227
368.2682 0.7639850
368.7503 0.4738690
369.2325 0.3593060
369.7146 0.4407880
370.1967 0.8461690
370.6788 1.647339
371.1609 2.382515
371.6430 2.488922
372.1252 2.228790
372.6073 2.480804
373.0894 4.056686
373.5715 5.625755
374.0536 5.896355
374.5357 5.085686
375.0179 4.496284
375.5000 4.767754
375.9821 5.654839
376.4642 6.604721
376.9463 7.765480
377.4284 8.649796
377.9106 8.808144
378.3927 8.627487
378.8748 8.910400
379.3569 9.931725
379.8390 10.95260
380.3211 10.88347
380.8033 9.442429
381.2854 8.582893
381.7675 9.064613
382.2496 9.737503
382.7317 9.641945
383.2138 8.770287
383.6960 7.718681
384.1781 6.875488
384.6602 6.264961
385.1423 6.017700
385.6244 6.351135
386.1065 6.727859
386.5887 6.984039
387.0708 7.161713
387.5529 7.361214
388.0350 7.630051
388.5171 7.896202
388.9992 7.980721
389.4814 7.277222
389.9635 7.382591
390.4456 8.889114
390.9277 10.79826
391.4098 12.40523
391.8919 13.56008
392.3741 14.41496
392.8562 15.08949
393.3383 15.54725
393.8204 16.12965
394.3025 17.00503
394.7846 17.82419
395.2668 18.22525
395.7489 18.51056
396.2310 19.32406
396.7131 21.10100
397.1952 23.45782
397.6773 25.02411
398.1595 25.15428
398.6416 25.54747
399.1237 26.58468
399.6058 27.84453
400.0879 29.03291
400.5700 30.05783
401.0522 30.89998
401.5343 31.40646
402.0164 31.43229
402.4985 31.98786
402.9806 33.57388
403.4627 35.28273
403.9449 36.72575
404.4270 37.97130
404.9091 39.24840
405.3912 40.65800
405.8733 42.21970
406.3554 44.01274
406.8376 46.14285
407.3197 48.28446
407.8018 50.59225
408.2839 52.70853
408.7660 54.23994
409.2481 55.07593
409.7303 55.32370
410.2124 54.87219
410.6945 53.75451
411.1766 52.80746
411.6587 52.48296
412.1408 52.14513
412.6230 51.11801
413.1051 49.43652
413.5872 47.60567
414.0693 45.67094
414.5514 43.86026
415.0335 42.54540
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