#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:28:10 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1119 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000549.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_1000549
loop_
_publ_author_name
'Peacor D R'
'Rouse R C'
'Ahn J-H'
_publ_section_title
;
 Crystal structure of tiptopite, a framework beryllophosphate isotypic
 with basic cancrinite Note: U(1,2) for OH5 has been altered to match
 symmetry constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              816
_journal_page_last               820
_journal_volume                  72
_journal_year                    1987
_chemical_compound_source        R100110
_chemical_formula_sum            'Be3 Ca0.36 H7.26 K Li1.44 Na0.84 O15.01 P3'
_chemical_name_mineral           Tiptopite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.655
_cell_length_b                   11.655
_cell_length_c                   4.692
_cell_volume                     551.967
_cod_original_formula_sum        'P3 Be3 O15.01 K Li1.44 Na.84 Ca.36 H7.26'
_cod_database_code               9001089
_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            R100110.rod
_rod_data_source.block           3500000
_rod_database.code               1000549
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 9001089 COD http://www.crystallography.net/cod/9001089.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
139.2628 0.0000000E+00
139.7449 3.0182000E-02
140.2270 0.3962250
140.7091 0.9827120
141.1912 1.281647
141.6733 1.232391
142.1555 1.119827
142.6376 1.468674
143.1197 3.464050
143.6018 4.850296
144.0839 6.248093
144.5660 6.406006
145.0482 5.407822
145.5303 4.287125
146.0124 3.102814
146.4945 2.386520
146.9766 2.654663
147.4587 2.728378
147.9409 1.864700
148.4230 0.4838410
148.9051 0.4929350
149.3872 0.3128360
149.8693 0.9739380
150.3514 1.821198
150.8336 1.959564
151.3157 1.801270
151.7978 1.714798
152.2799 1.726105
152.7620 1.670319
153.2441 1.298065
153.7263 0.7744900
154.2084 0.3790130
154.6905 0.2353670
155.1726 0.2806240
155.6547 0.5886990
156.1368 1.226532
156.6190 1.435120
157.1011 1.145111
157.5832 0.7193760
158.0653 0.6747740
158.5474 1.641846
159.0295 3.526962
159.5117 5.101379
159.9938 6.488159
160.4759 7.373322
160.9580 7.330566
161.4401 6.640121
161.9222 5.999298
162.4044 6.150726
162.8865 7.356964
163.3686 7.784286
163.8507 6.286102
164.3328 5.042969
164.8149 5.380783
165.2971 7.138214
165.7792 9.039139
166.2613 9.576294
166.7434 8.195633
167.2255 6.898407
167.7076 5.624084
168.1898 4.453262
168.6719 3.410538
169.1540 2.507492
169.6361 1.826065
170.1182 1.543900
170.6003 1.992188
171.0825 1.964584
171.5646 0.7548220
172.0467 0.7047880
172.5288 1.130157
173.0109 5.2779999E-02
173.4930 1.427246
173.9752 1.911316
174.4573 1.246155
174.9394 0.6770940
175.4215 0.5410610
175.9036 0.7186130
176.3857 1.281967
176.8679 2.161880
177.3500 3.004700
177.8321 3.814056
178.3142 4.702637
178.7963 5.451538
179.2784 5.759567
179.7606 5.710892
180.2427 5.992004
180.7248 7.003433
181.2069 8.241989
181.6890 9.238464
182.1711 9.955673
182.6533 10.62871
183.1354 11.60789
183.6175 12.98592
184.0996 13.93712
184.5817 13.62186
185.0638 13.20940
185.5460 13.50967
186.0281 14.67616
186.5102 16.04816
186.9923 16.57442
187.4744 15.71893
187.9565 15.46011
188.4387 16.51735
188.9208 17.88930
189.4029 18.94765
189.8850 19.48592
190.3671 19.58961
190.8492 19.39125
191.3314 18.64981
191.8135 17.97992
192.2956 17.43784
192.7777 16.96750
193.2598 16.58296
193.7419 16.28160
194.2241 15.94489
194.7062 15.28731
195.1883 13.75273
195.6704 12.52557
196.1525 11.83240
196.6346 11.39795
197.1168 11.00493
197.5989 10.47408
198.0810 9.791061
198.5631 8.887482
199.0452 7.495361
199.5273 6.248596
200.0095 5.190613
200.4916 4.351959
200.9737 3.843277
201.4558 3.773560
201.9379 3.925995
202.4200 3.646286
202.9022 2.695892
203.3843 1.840668
203.8664 1.495422
204.3485 1.471298
204.8306 1.190842
205.3127 0.2601620
205.7949 0.9110410
206.2770 1.405365
206.7591 0.9809420
207.2412 0.5087590
207.7233 0.5470280
208.2054 1.048325
208.6876 1.476395
209.1697 1.573471
209.6518 1.513458
210.1339 1.580002
210.6160 1.827988
211.0981 2.076965
211.5803 2.123566
212.0624 1.968430
212.5445 1.956406
213.0266 2.492172
213.5087 3.028458
213.9908 3.043884
214.4730 2.431870
214.9551 1.488190
215.4372 0.4234920
215.9193 0.8352200
216.4014 1.859924
216.8836 2.295639
217.3657 2.554260
217.8478 2.927292
218.3299 3.486084
218.8120 4.038803
219.2941 4.188385
219.7763 3.645950
220.2584 3.674667
220.7405 5.113800
221.2226 6.788544
221.7047 7.944077
222.1868 8.369247
222.6690 8.283539
223.1511 7.982941
223.6332 7.348984
224.1153 6.757690
224.5974 6.232925
225.0795 5.766129
225.5617 5.338181
226.0438 4.948700
226.5259 4.633850
227.0080 4.468857
227.4901 4.564438
227.9722 4.620331
228.4544 4.398285
228.9365 4.271988
229.4186 4.583939
229.9007 5.358154
230.3828 6.391235
230.8649 7.393936
231.3471 8.506058
231.8292 9.184067
232.3113 9.221634
232.7934 8.984528
233.2755 8.663620
233.7576 8.354095
234.2398 8.191208
234.7219 8.417450
235.2040 9.551270
235.6861 10.11243
236.1682 9.707062
236.6503 8.957001
237.1325 8.258759
237.6146 7.748917
238.0967 7.639267
238.5788 8.360428
239.0609 10.63728
239.5430 12.00433
240.0252 11.53677
240.5073 10.53300
240.9894 10.31862
241.4715 11.20714
241.9536 12.56513
242.4357 13.59250
242.9179 14.22148
243.4000 14.78613
243.8821 15.26517
244.3642 15.71600
244.8463 16.27170
245.3284 16.97377
245.8106 17.54842
246.2927 17.52437
246.7748 16.86330
247.2569 16.59198
247.7390 17.00098
248.2211 17.81779
248.7033 18.74371
249.1854 19.73993
249.6675 20.82256
250.1496 22.06000
250.6317 23.43410
251.1138 24.77286
251.5960 26.10732
252.0781 27.36333
252.5602 28.40649
253.0423 29.18581
253.5244 29.94402
254.0065 30.67290
254.4887 31.50060
254.9708 32.92163
255.4529 35.55518
255.9350 38.65300
256.4171 41.06326
256.8992 42.60451
257.3813 44.13741
257.8635 46.36998
258.3456 49.01271
258.8277 51.63426
259.3098 53.89638
259.7919 56.17828
260.2740 59.16486
260.7562 63.04674
261.2383 66.79808
261.7204 69.86957
262.2025 72.45296
262.6846 74.75020
263.1667 76.87294
263.6489 78.63013
264.1310 79.58231
264.6131 79.48306
265.0952 79.86038
265.5773 81.49345
266.0594 83.87889
266.5416 86.81142
267.0237 90.44247
267.5058 94.11771
267.9879 96.74615
268.4700 97.98329
268.9521 99.71181
269.4343 102.8060
269.9164 106.5781
270.3985 110.8224
270.8806 115.5495
271.3627 119.9242
271.8448 122.5929
272.3270 123.1445
272.8091 124.3879
273.2912 127.8592
273.7733 131.6556
274.2554 134.6247
274.7375 136.5881
275.2197 138.1111
275.7018 139.8741
276.1839 141.9550
276.6660 143.7204
277.1481 145.0135
277.6302 145.9810
278.1124 146.8383
278.5945 147.5147
279.0766 147.5374
279.5587 146.3095
280.0408 143.7130
280.5229 140.9334
281.0051 138.0354
281.4872 134.9259
281.9693 131.4772
282.4514 127.7631
282.9335 123.9859
283.4156 120.4129
283.8978 117.0570
284.3799 113.2442
284.8620 107.7556
285.3441 103.0764
285.8262 100.6765
286.3083 99.76915
286.7905 98.55804
287.2726 95.60532
287.7547 91.16620
288.2368 87.77094
288.7189 86.00029
289.2010 84.70009
289.6832 83.78520
290.1653 83.07573
290.6474 82.34004
291.1295 81.45226
291.6116 80.44485
292.0938 79.48051
292.5759 78.85342
293.0580 77.81549
293.5401 76.03578
294.0222 73.88518
294.5043 71.81473
294.9865 70.03087
295.4686 68.33949
295.9507 66.19522
296.4328 63.02655
296.9149 60.45927
297.3970 59.03145
297.8792 58.00371
298.3613 56.85487
298.8434 55.39474
299.3255 53.60654
299.8076 51.33507
300.2897 48.03593
300.7719 45.51920
301.2540 44.57521
301.7361 43.79321
302.2182 42.15799
302.7003 39.57486
303.1824 36.74005
303.6646 34.53282
304.1467 33.24298
304.6288 31.57689
305.1109 29.02518
305.5930 26.57370
306.0751 24.60739
306.5573 23.15497
307.0394 22.11407
307.5215 21.54047
308.0036 21.52818
308.4857 20.78952
308.9678 18.27423
309.4500 15.86020
309.9321 13.95767
310.4142 12.64156
310.8963 11.92464
311.3784 11.85248
311.8605 12.28616
312.3427 12.30818
312.8248 11.61006
313.3069 10.81482
313.7890 9.806732
314.2711 8.779587
314.7532 7.998474
315.2354 7.651001
315.7175 7.694946
316.1996 7.827744
316.6817 8.238770
317.1638 8.115952
317.6459 6.705215
318.1281 5.258003
318.6102 5.037476
319.0923 6.327934
319.5744 8.216522
320.0565 9.319427
320.5386 9.371307
321.0208 9.506538
321.5029 9.600960
321.9850 9.638489
322.4671 9.848122
322.9492 10.27156
323.4313 10.65322
323.9135 10.63277
324.3956 9.937943
324.8777 9.844612
325.3598 10.81255
325.8419 11.99054
326.3240 13.02427
326.8062 13.91371
327.2883 14.99308
327.7704 16.66794
328.2525 18.85147
328.7346 19.98641
329.2167 19.05383
329.6989 18.16038
330.1810 17.75878
330.6631 17.73247
331.1452 17.93576
331.6273 18.33025
332.1094 18.76798
332.5916 18.76231
333.0737 18.05704
333.5558 17.32085
334.0379 16.32067
334.5200 15.52045
335.0021 15.48532
335.4843 16.37535
335.9664 17.66864
336.4485 18.63329
336.9306 19.39638
337.4127 19.42110
337.8948 17.82607
338.3770 16.14197
338.8591 15.25610
339.3412 15.23722
339.8233 15.61796
340.3055 16.03812
340.7876 16.52657
341.2697 16.74709
341.7518 16.47092
342.2339 16.13044
342.7160 15.75082
343.1982 15.43357
343.6803 15.39377
344.1624 15.87262
344.6445 16.73076
345.1266 17.24421
345.6087 17.19521
346.0909 17.14374
346.5730 17.36668
347.0551 17.66688
347.5372 17.78726
348.0193 17.60826
348.5014 17.25497
348.9836 16.90968
349.4657 16.52838
349.9478 16.31438
350.4299 16.81775
350.9120 17.20219
351.3941 16.65101
351.8763 15.03929
352.3584 13.29875
352.8405 12.43547
353.3226 12.46953
353.8047 12.51943
354.2868 12.60130
354.7690 12.52879
355.2511 12.17212
355.7332 11.56187
356.2153 10.84516
356.6974 10.13747
357.1795 9.403084
357.6617 8.428116
358.1438 7.003265
358.6259 5.791908
359.1080 5.358047
359.5901 5.340286
360.0722 5.178230
360.5544 4.695251
361.0365 3.957260
361.5186 2.873131
362.0007 1.355431
362.4828 0.2411800
362.9649 5.4916002E-02
363.4471 0.3703380
363.9292 0.8247990
364.4113 1.486557
364.8934 1.812126
365.3755 0.9861450
365.8576 0.7026290
366.3398 1.542763
366.8219 0.7260280
367.3040 0.4313050
367.7861 0.4702300
368.2682 0.4990310
368.7503 1.480011
369.2325 2.091995
369.7146 2.464058
370.1967 2.856163
370.6788 3.325745
371.1609 3.594345
371.6430 3.204819
372.1252 2.420151
372.6073 2.130531
373.0894 3.123207
373.5715 4.114243
374.0536 3.805290
374.5357 2.434204
375.0179 1.480492
375.5000 1.835434
375.9821 2.897804
376.4642 3.176529
376.9463 2.290657
377.4284 1.608604
377.9106 2.180748
378.3927 3.168381
378.8748 2.802116
379.3569 0.4675450
379.8390 2.140572
380.3211 2.684822
380.8033 0.6985470
381.2854 0.6887820
381.7675 0.9204480
382.2496 0.7170790
382.7317 0.7137150
383.2138 0.8935700
383.6960 0.7228470
384.1781 0.2910920
384.6602 2.062378
385.1423 3.346542
385.6244 4.100044
386.1065 4.523018
386.5887 4.260162
387.0708 3.781311
387.5529 3.998016
388.0350 5.342400
388.5171 7.203484
388.9992 8.229767
389.4814 7.558868
389.9635 7.338173
390.4456 7.877205
390.9277 8.653641
391.4098 9.271904
391.8919 9.666100
392.3741 9.981430
392.8562 10.35151
393.3383 10.76772
393.8204 11.32800
394.3025 12.00362
394.7846 12.84161
395.2668 14.09156
395.7489 15.49519
396.2310 16.54069
396.7131 16.89406
397.1952 16.81693
397.6773 17.22208
398.1595 18.30424
398.6416 19.59199
399.1237 21.28316
399.6058 22.96983
400.0879 24.25183
400.5700 25.06004
401.0522 25.70919
401.5343 26.67258
402.0164 28.06839
402.4985 29.03725
402.9806 29.23595
403.4627 29.27052
403.9449 29.32405
404.4270 29.42014
404.9091 29.53979
405.3912 29.56644
405.8733 29.66087
406.3554 30.37800
406.8376 31.92191
407.3197 33.59972
407.8018 35.12274
408.2839 36.63957
408.7660 38.35033
409.2481 40.36660
409.7303 42.31462
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410.6945 44.56804
411.1766 45.74579
411.6587 47.58467
412.1408 49.56793
412.6230 51.23906
413.1051 52.62283
413.5872 53.87050
414.0693 54.90526
414.5514 55.89682
415.0335 57.15875
415.5157 58.73410
415.9978 60.31107
416.4799 61.82405
416.9620 63.14166
417.4441 63.94438
417.9262 63.90825
418.4084 63.77085
418.8905 64.22789
419.3726 64.91375
419.8547 64.85229
420.3368 63.64846
420.8189 61.69614
421.3011 59.47383
421.7832 56.79938
422.2653 54.63631
422.7474 53.57146
423.2295 52.70882
423.7116 51.17187
424.1938 48.97436
424.6759 46.66309
425.1580 44.51245
425.6401 42.48520
426.1222 41.05517
426.6043 41.07198
427.0865 40.60712
427.5686 38.78420
428.0507 36.32617
428.5328 34.24890
429.0149 32.95158
429.4970 32.13963
429.9792 31.24767
430.4613 30.15318
430.9434 29.05525
431.4255 27.74460
431.9076 26.67589
432.3897 26.36478
432.8719 26.57434
433.3540 26.53282
433.8361 25.61542
434.3182 23.99235
434.8003 22.56087
435.2824 21.11629
435.7646 20.12222
436.2467 20.20027
436.7288 20.55009
437.2109 20.14841
437.6930 18.55921
438.1751 16.87056
438.6573 16.72126
439.1394 18.19773
439.6215 19.31305
440.1036 19.98788
440.5857 20.02332
441.0678 18.95798
441.5500 17.12811
442.0321 15.74623
442.5142 15.69694
442.9963 16.27227
443.4784 16.03841
443.9605 14.83548
444.4427 14.08806
444.9248 14.99049
445.4069 16.54887
445.8890 16.96568
446.3711 15.81475
446.8532 14.51659
447.3354 13.82541
447.8175 13.55576
448.2996 13.39243
448.7817 13.30968
449.2638 13.03468
449.7459 12.10172
450.2281 10.45729
450.7102 9.508125
451.1923 9.879280
451.6744 10.44959
452.1565 10.58714
452.6386 10.33662
453.1208 9.917831
453.6029 9.422119
454.0850 8.904510
454.5671 8.518471
455.0492 8.310883
455.5313 8.183968
456.0135 8.266418
456.4956 8.341835
456.9777 8.019028
457.4598 7.390808
457.9419 7.160858
458.4240 8.160614
458.9062 10.42007
459.3883 11.59866
459.8704 10.50775
460.3525 9.627472
460.8346 9.790909
461.3167 10.35867
461.7989 10.38487
462.2810 9.497292
462.7631 8.394150
463.2452 8.257904
463.7273 9.291908
464.2094 10.09087
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