#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:26:21 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1090 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000529.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_1000529
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        R050352
_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            R050352.rod
_rod_data_source.block           3500000
_rod_database.code               1000529
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
106.0227 0.0000000E+00
106.5048 0.1466060
106.9869 0.2206420
107.4691 1.601013
107.9512 4.798767
108.4333 9.169189
108.9154 14.85138
109.3975 22.23895
109.8796 31.46283
110.3617 40.58154
110.8439 49.62183
111.3260 58.38928
111.8081 66.87988
112.2902 75.04541
112.7723 82.74084
113.2544 89.75061
113.7366 96.04156
114.2187 101.2953
114.7008 104.9252
115.1829 107.9167
115.6650 111.1698
116.1471 115.0579
116.6293 119.2877
117.1114 123.1674
117.5935 126.6751
118.0756 129.9327
118.5577 133.0611
119.0398 135.8187
119.5220 137.4080
120.0041 136.9190
120.4862 135.3574
120.9683 135.1292
121.4504 136.8938
121.9325 139.0850
122.4147 140.6603
122.8968 141.6665
123.3789 141.7148
123.8610 139.5991
124.3431 136.3908
124.8252 132.8923
125.3074 129.2562
125.7895 126.6529
126.2716 126.8660
126.7537 131.3489
127.2358 136.6690
127.7179 141.1115
128.2001 144.7726
128.6822 148.2384
129.1643 151.9990
129.6464 155.1936
130.1285 157.7525
130.6106 161.6304
131.0928 163.8945
131.5749 163.2020
132.0570 159.8152
132.5391 154.7383
133.0212 149.2852
133.5033 142.7382
133.9855 136.0401
134.4676 130.6159
134.9497 125.2400
135.4318 119.4449
135.9139 113.2740
136.3960 106.5365
136.8782 98.84207
137.3603 89.95941
137.8424 82.08572
138.3245 75.78796
138.8066 70.30417
139.2887 64.80667
139.7709 59.12430
140.2530 53.51526
140.7351 48.00342
141.2172 42.59412
141.6993 37.96146
142.1814 34.97421
142.6636 33.16483
143.1457 30.67209
143.6278 26.82462
144.1099 22.52869
144.5920 18.22394
145.0741 13.97110
145.5563 10.35663
146.0384 8.213715
146.5205 7.782898
147.0026 6.789429
147.4847 4.141144
147.9668 1.251770
148.4490 1.200653
148.9311 3.045166
149.4132 4.464935
149.8953 5.677521
150.3774 6.545746
150.8595 7.501190
151.3417 8.965027
151.8238 10.31528
152.3059 10.96619
152.7880 10.71408
153.2701 9.903168
153.7522 9.396698
154.2344 9.403778
154.7165 9.533752
155.1986 9.888916
155.6807 10.33350
156.1628 10.76639
156.6449 11.16055
157.1271 11.43179
157.6092 11.17197
158.0913 10.08691
158.5734 8.927277
159.0555 8.107666
159.5376 7.403870
160.0198 6.178131
160.5019 3.954895
160.9840 0.9735110
161.4661 1.679626
161.9482 3.750305
162.4303 5.788574
162.9125 8.089111
163.3946 10.65149
163.8767 15.45654
164.3588 21.00677
164.8409 26.70511
165.3230 31.60599
165.8052 35.65988
166.2873 38.71786
166.7694 40.56369
167.2515 41.19144
167.7336 40.54819
168.2157 37.63199
168.6979 33.76624
169.1800 30.41327
169.6621 28.18829
170.1442 26.87701
170.6263 25.84579
171.1084 24.95929
171.5906 24.66760
172.0727 25.35065
172.5548 26.55750
173.0369 27.59900
173.5190 27.95132
174.0011 27.78271
174.4833 28.53067
174.9654 31.44971
175.4475 34.10620
175.9296 35.72644
176.4117 36.70651
176.8938 37.85657
177.3760 39.81335
177.8581 42.60663
178.3402 45.09543
178.8223 46.96423
179.3044 48.86688
179.7865 51.20969
180.2687 53.83008
180.7508 56.19025
181.2329 57.77075
181.7150 58.48074
182.1971 59.58121
182.6792 61.16437
183.1614 62.98325
183.6435 65.11053
184.1256 67.46173
184.6077 69.55569
185.0898 70.86789
185.5719 71.33224
186.0540 72.06381
186.5362 73.20969
187.0183 74.55490
187.5004 75.91281
187.9825 77.26825
188.4646 78.66315
188.9467 80.22189
189.4289 81.87982
189.9110 83.40289
190.3931 84.78284
190.8752 85.99039
191.3573 86.91574
191.8394 87.43875
192.3216 88.01883
192.8037 88.94687
193.2858 90.16904
193.7679 91.64713
194.2500 93.91049
194.7321 96.46893
195.2143 97.70224
195.6964 97.08960
196.1785 95.81165
196.6606 94.34839
197.1427 92.80853
197.6248 91.43781
198.1070 90.57068
198.5891 90.11414
199.0712 89.10818
199.5533 87.20071
200.0354 85.08664
200.5175 82.85150
200.9997 80.62006
201.4818 78.62482
201.9639 77.10162
202.4460 76.05548
202.9281 74.84906
203.4102 73.06418
203.8924 71.53546
204.3745 70.66562
204.8566 70.32254
205.3387 70.10342
205.8208 69.68622
206.3029 69.04797
206.7851 68.51105
207.2672 68.00922
207.7493 67.70889
208.2314 67.86493
208.7135 68.33929
209.1956 68.68881
209.6778 68.50653
210.1599 67.71487
210.6420 67.44498
211.1241 67.94156
211.6062 68.67401
212.0883 69.31741
212.5705 69.87390
213.0526 70.60776
213.5347 71.88147
214.0168 73.79709
214.4989 74.83755
214.9810 74.45874
215.4632 73.76910
215.9453 73.38599
216.4274 73.39075
216.9095 73.78012
217.3916 74.71973
217.8737 76.23352
218.3559 77.29773
218.8380 77.57349
219.3201 77.63605
219.8022 78.04251
220.2843 78.83389
220.7664 79.38113
221.2486 78.81030
221.7307 77.49582
222.2128 77.02454
222.6949 78.43097
223.1770 80.33093
223.6591 81.10715
224.1413 80.59943
224.6234 79.75592
225.1055 79.32251
225.5876 79.01132
226.0697 78.24097
226.5518 76.47391
227.0340 74.36072
227.5161 73.07471
227.9982 72.97910
228.4803 72.44479
228.9624 70.02924
229.4445 66.72107
229.9267 63.73065
230.4088 61.52716
230.8909 59.87793
231.3730 58.45404
231.8551 57.42130
232.3372 56.18979
232.8194 54.35513
233.3015 52.25986
233.7836 50.20651
234.2657 48.20941
234.7478 46.50079
235.2299 45.88666
235.7121 47.50259
236.1942 47.86151
236.6763 44.96689
237.1584 40.89163
237.6405 37.78577
238.1227 36.59402
238.6048 36.75922
239.0869 36.86301
239.5690 36.67502
240.0511 36.86023
240.5332 37.61646
241.0154 38.70850
241.4975 39.88138
241.9796 41.01373
242.4617 42.21075
242.9438 43.70685
243.4259 45.47156
243.9081 47.66861
244.3902 50.61133
244.8723 53.79047
245.3544 56.57156
245.8365 58.74310
246.3186 60.78928
246.8007 63.87979
247.2829 68.77277
247.7650 73.70123
248.2471 78.26379
248.7292 82.97113
249.2113 88.27676
249.6934 94.33798
250.1756 101.0240
250.6577 108.1220
251.1398 116.0400
251.6219 123.7349
252.1040 130.4549
252.5861 137.2937
253.0683 145.3938
253.5504 155.0015
254.0325 165.3519
254.5146 175.1742
254.9967 183.8201
255.4788 193.0790
255.9610 203.1288
256.4431 213.6254
256.9252 224.3937
257.4073 235.3933
257.8894 246.5073
258.3716 257.5845
258.8537 268.5115
259.3358 279.7742
259.8179 291.2272
260.3000 303.1254
260.7821 316.0673
261.2643 330.0996
261.7464 344.0665
262.2285 356.7220
262.7106 367.7989
263.1927 378.7845
263.6748 389.4057
264.1570 400.1194
264.6391 411.4945
265.1212 423.5313
265.6033 435.3383
266.0854 445.9124
266.5675 455.1480
267.0497 464.4057
267.5318 473.4340
268.0139 482.6381
268.4960 492.6523
268.9781 503.4167
269.4602 513.8616
269.9424 523.3862
270.4245 531.7853
270.9066 538.9162
271.3887 545.1373
271.8708 549.8312
272.3529 552.3156
272.8351 552.6763
273.3172 551.9077
273.7993 550.9617
274.2814 548.9974
274.7635 544.2913
275.2456 536.3459
275.7278 526.2089
276.2099 514.6058
276.6920 501.4886
277.1741 486.2911
277.6562 468.2561
278.1383 448.1379
278.6204 428.2453
279.1025 408.5774
279.5847 388.7083
280.0668 368.1244
280.5489 346.8939
281.0310 325.7635
281.5131 304.2558
281.9952 283.8634
282.4774 266.5826
282.9595 252.7422
283.4416 239.9380
283.9237 226.1261
284.4058 211.9897
284.8879 200.3438
285.3701 192.2502
285.8522 186.6298
286.3343 182.2672
286.8164 179.1100
287.2985 176.6690
287.7806 174.8566
288.2628 173.5762
288.7449 172.4422
289.2270 171.1418
289.7091 170.4979
290.1912 171.0588
290.6733 172.7109
291.1555 175.2610
291.6376 179.0654
292.1197 183.6475
292.6018 188.0150
293.0839 192.1886
293.5660 195.9211
294.0482 199.4485
294.5303 202.4440
295.0124 204.1478
295.4945 204.0004
295.9766 202.5087
296.4587 200.5424
296.9409 198.1268
297.4230 195.1349
297.9051 191.2162
298.3872 186.7372
298.8693 182.1534
299.3514 177.8514
299.8336 173.0381
300.3157 166.3328
300.7978 157.3629
301.2799 148.4879
301.7620 140.5115
302.2441 133.0799
302.7263 126.0608
303.2084 119.5361
303.6905 112.9641
304.1726 105.6061
304.6547 97.44598
305.1368 89.41614
305.6190 81.38165
306.1011 73.71881
306.5832 66.81686
307.0653 60.73712
307.5474 55.12164
308.0295 49.70422
308.5117 44.45242
308.9938 39.14435
309.4759 33.35291
309.9580 27.91486
310.4401 23.39560
310.9222 19.74402
311.4044 16.60358
311.8865 13.77115
312.3686 11.16180
312.8507 8.650177
313.3328 6.232147
313.8149 4.046356
314.2971 2.139282
314.7792 0.4655460
315.2613 1.086151
315.7434 2.673615
316.2255 4.169800
316.7076 5.193207
317.1898 5.602051
317.6719 5.858185
318.1540 6.500641
318.6361 7.042053
319.1182 6.811096
319.6003 5.456177
320.0825 3.656921
320.5646 2.280029
321.0467 1.364471
321.5288 0.8711850
322.0109 1.414581
322.4930 1.910248
322.9752 1.526337
323.4573 0.1723940
323.9394 1.693390
324.4215 3.918884
324.9036 6.526489
325.3857 9.089417
325.8679 11.40625
326.3500 13.78879
326.8321 16.42590
327.3142 19.31699
327.7963 22.38486
328.2784 25.50751
328.7606 28.73904
329.2427 32.46826
329.7248 37.06165
330.2069 41.54364
330.6890 45.35324
331.1711 48.63779
331.6533 51.70663
332.1354 54.79178
332.6175 57.70236
333.0996 59.91080
333.5817 61.17401
334.0638 62.54550
334.5460 64.92532
335.0281 67.57846
335.5102 69.70126
335.9923 71.11441
336.4744 71.89987
336.9565 72.03793
337.4387 71.50037
337.9208 70.79004
338.4029 69.79437
338.8850 68.90152
339.3671 68.49936
339.8492 68.63086
340.3314 69.02454
340.8135 69.42880
341.2956 69.89194
341.7777 70.77469
342.2598 72.35846
342.7419 74.07196
343.2241 75.39252
343.7062 76.39191
344.1883 77.40402
344.6704 78.73846
345.1525 80.17236
345.6346 81.26498
346.1168 82.02289
346.5989 82.34433
347.0810 82.00253
347.5631 81.18130
348.0452 80.13293
348.5273 79.18076
349.0095 77.79736
349.4916 75.06659
349.9737 70.96686
350.4558 67.12000
350.9379 64.54541
351.4200 62.53671
351.9022 59.97354
352.3843 56.76581
352.8664 53.15100
353.3485 49.02679
353.8306 44.56909
354.3127 40.49606
354.7949 37.03625
355.2770 33.95670
355.7591 30.99554
356.2412 28.15829
356.7233 25.25259
357.2054 22.29709
357.6876 19.20206
358.1697 15.61221
358.6518 11.36896
359.1339 7.438019
359.6160 4.843994
360.0981 3.371368
360.5803 1.917114
361.0624 0.3333740
361.5445 1.257202
362.0266 2.878845
362.5087 4.483765
362.9908 5.636139
363.4730 5.884735
363.9551 5.631683
364.4372 6.162201
364.9193 7.981537
365.4014 9.670380
365.8835 10.76590
366.3657 11.30511
366.8478 11.21442
367.3299 10.36340
367.8120 9.310577
368.2941 9.062653
368.7762 9.920807
369.2584 10.20697
369.7405 9.210236
370.2226 7.820709
370.7047 6.861115
371.1868 6.439514
371.6689 6.300171
372.1511 6.267548
372.6332 6.345673
373.1153 6.242035
373.5974 5.718903
374.0795 5.287292
374.5616 5.326294
375.0438 5.647034
375.5259 5.766266
376.0080 5.418427
376.4901 4.727356
376.9722 4.108307
377.4543 3.755615
377.9365 3.158966
378.4186 2.058807
378.9007 0.8126530
379.3828 3.0121000E-02
379.8649 0.3513490
380.3470 0.7430730
380.8292 2.126495
381.3113 5.102783
381.7934 7.315857
382.2755 8.242249
382.7576 8.963348
383.2397 10.09094
383.7219 11.58749
384.2040 13.05753
384.6861 14.16165
385.1682 14.94101
385.6503 16.00174
386.1324 17.74295
386.6146 19.33386
387.0967 20.34689
387.5788 21.21472
388.0609 22.58319
388.5430 24.71841
389.0251 27.19449
389.5073 29.08734
389.9894 29.81677
390.4715 31.20422
390.9536 33.69601
391.4357 36.49460
391.9178 39.19083
392.4000 41.69711
392.8821 44.07352
393.3642 46.25995
393.8463 48.23746
394.3284 50.79791
394.8105 54.25620
395.2927 58.01913
395.7748 61.91476
396.2569 65.94861
396.7390 70.21582
397.2211 74.80945
397.7032 79.56555
398.1854 84.10968
398.6675 88.47794
399.1496 92.57828
399.6317 96.09595
400.1138 99.54486
400.5959 103.3056
401.0780 107.4358
401.5602 111.7431
402.0423 116.2004
402.5244 120.7501
403.0065 124.7266
403.4886 127.4446
403.9707 130.4636
404.4529 135.1244
404.9350 140.9321
405.4171 146.5603
405.8992 151.2771
406.3813 155.5426
406.8634 159.9240
407.3456 164.3680
407.8277 169.5010
408.3098 175.8744
408.7919 183.1395
409.2740 190.6608
409.7561 198.5676
410.2383 206.3620
410.7204 213.7917
411.2025 220.9206
411.6846 227.9914
412.1667 235.0819
412.6488 242.1892
413.1310 249.3095
413.6131 256.4755
414.0952 263.6789
414.5773 270.8678
415.0594 278.1371
415.5415 285.6940
416.0237 293.4743
416.5058 301.1243
416.9879 308.7625
417.4700 315.9412
417.9521 320.2303
418.4342 321.4821
418.9164 320.5115
419.3985 316.4716
419.8806 310.6298
420.3627 305.0162
420.8448 300.2884
421.3269 295.4343
421.8091 288.8918
422.2912 280.2170
422.7733 270.6390
423.2554 259.9380
423.7375 248.6830
424.2196 237.1468
424.7018 225.4658
425.1839 213.7599
425.6660 202.0461
426.1481 190.3988
426.6302 179.2631
427.1123 168.4484
427.5945 158.7615
428.0766 150.9416
428.5587 143.9799
429.0408 136.6816
429.5229 128.7429
430.0050 120.8556
430.4872 113.9740
430.9693 108.2487
431.4514 103.1010
431.9335 99.07745
432.4156 95.10391
432.8977 90.57364
433.3799 85.73398
433.8620 81.19089
434.3441 77.29523
434.8262 74.00955
435.3083 71.44659
435.7904 70.08545
436.2726 68.20505
436.7547 64.30344
437.2368 60.03488
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