#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:35:46 +0300 (Thu, 26 Apr 2018) $
#$Revision: 489 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000044.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_1000044
loop_
_publ_author_name
'Armstrong, J. A.'
'Friis, H.'
'Lieb, A.'
'Finch, A. A.'
'Weller, M. T.'
_publ_section_title
;
 Combined single-crystal X-ray and neutron powder diffraction structure
 analysis exemplified through full structure determinations of framework
 and layer beryllate minerals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              519
_journal_page_last               526
_journal_paper_doi               10.2138/am.2010.3276
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Vesle Aroya, Langesundsfjord, Norway'
_chemical_formula_sum            'Al2.66 Be2 F2 K0.46 Na6.2 O39 Si15.34'
_chemical_name_mineral           Leifite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   14.3446
_cell_length_b                   14.3446
_cell_length_c                   4.8455
_cell_volume                     863.468
_exptl_crystal_density_diffrn    2.583
_cod_original_formula_sum        'Na6.2 K.46 Si15.34 Al2.66 Be2 O39 F2'
_cod_database_code               9014152
_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            R060219.rod
_rod_data_source.block           3500000
_rod_database.code               1000044
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 9014152 COD http://www.crystallography.net/cod/9014152.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
146.3063 0.0000000E+00
146.7885 8.8073999E-02
147.2706 2.4094000E-02
147.7527 0.3005220
148.2348 0.4263460
148.7169 0.4334870
149.1990 0.4469600
149.6812 0.3463590
150.1633 0.4957120
150.6454 1.150467
151.1275 2.162659
151.6096 3.039322
152.0917 3.428833
152.5739 3.759155
153.0560 4.695374
153.5381 6.359329
154.0202 8.197830
154.5023 9.808884
154.9844 11.17859
155.4665 12.40565
155.9487 13.17967
156.4308 13.98602
156.9129 15.26149
157.3950 17.15253
157.8771 19.34586
158.3592 21.38312
158.8414 23.16338
159.3235 25.01178
159.8056 26.96973
160.2877 29.03232
160.7698 31.30193
161.2519 33.83992
161.7341 36.43657
162.2162 38.41647
162.6983 39.03145
163.1804 40.02220
163.6625 42.24419
164.1446 44.80148
164.6268 46.51320
165.1089 46.68062
165.5910 45.58025
166.0731 44.99103
166.5552 45.55489
167.0373 45.93109
167.5195 45.94926
168.0016 45.61072
168.4837 44.91440
168.9658 43.83131
169.4479 42.35507
169.9300 40.74361
170.4122 38.82162
170.8943 36.95627
171.3764 35.46919
171.8585 34.25793
172.3406 32.79340
172.8227 30.56297
173.3049 27.70384
173.7870 25.41895
174.2691 23.97903
174.7512 22.90292
175.2333 21.99559
175.7154 21.25993
176.1976 20.21771
176.6797 18.14932
177.1618 15.49973
177.6439 13.41676
178.1260 12.42194
178.6081 12.01778
179.0903 11.45529
179.5724 10.65585
180.0545 9.943954
180.5366 9.627441
181.0187 9.519501
181.5008 9.336517
181.9830 8.936020
182.4651 8.370621
182.9472 7.798065
183.4293 7.253357
183.9114 6.643707
184.3935 5.619431
184.8757 4.531036
185.3578 4.032654
185.8399 4.803879
186.3220 6.656174
186.8041 7.543106
187.2862 6.667389
187.7684 5.758179
188.2505 4.956543
188.7326 4.433914
189.2147 4.675262
189.6968 5.712433
190.1789 7.484306
190.6611 8.760712
191.1432 8.768806
191.6253 9.099327
192.1074 10.49889
192.5895 12.41825
193.0716 14.16647
193.5538 15.16660
194.0359 15.27337
194.5180 15.99283
195.0001 17.74898
195.4822 19.57990
195.9643 20.95855
196.4465 21.94102
196.9286 22.97797
197.4107 24.50793
197.8928 26.62174
198.3749 28.50624
198.8570 29.74498
199.3392 31.08847
199.8213 33.14725
200.3034 35.92822
200.7855 38.84038
201.2676 41.39601
201.7497 43.55860
202.2319 45.56574
202.7140 47.19752
203.1961 48.81052
203.6782 50.91511
204.1603 53.57124
204.6424 56.02432
205.1246 57.36926
205.6067 57.83374
206.0888 58.44991
206.5709 59.55841
207.0530 60.87314
207.5351 62.08485
208.0173 63.23489
208.4994 64.06130
208.9815 64.13634
209.4636 63.73106
209.9457 63.36137
210.4278 63.41005
210.9100 63.59762
211.3921 63.18442
211.8742 61.81534
212.3563 60.59396
212.8384 60.19859
213.3205 60.38179
213.8027 60.75011
214.2848 61.24037
214.7669 61.75766
215.2490 61.94345
215.7311 61.67686
216.2132 61.22864
216.6954 60.86790
217.1775 60.42970
217.6596 59.63085
218.1417 58.29465
218.6238 56.45834
219.1059 54.34189
219.5881 51.89322
220.0702 49.19058
220.5523 46.19347
221.0344 42.99751
221.5165 39.72459
221.9986 36.47352
222.4808 33.23018
222.9629 29.85151
223.4450 26.04728
223.9271 22.44890
224.4092 19.14941
224.8913 16.13583
225.3735 13.37167
225.8556 10.80954
226.3377 8.470238
226.8198 6.415520
227.3019 4.846352
227.7840 3.379402
228.2662 1.809647
228.7483 0.2984920
229.2304 0.7924040
229.7125 1.193634
230.1946 1.000702
230.6767 1.247147
231.1589 2.496445
231.6410 3.533722
232.1231 4.034866
232.6052 4.108688
233.0873 3.994331
233.5694 3.829559
234.0516 3.604912
234.5337 3.237656
235.0158 2.516594
235.4979 1.909142
235.9800 1.637253
236.4621 1.583755
236.9443 1.569557
237.4264 1.579369
237.9085 1.460495
238.3906 0.4853060
238.8727 2.208313
239.3548 4.613029
239.8370 5.885429
240.3191 6.339432
240.8012 6.656929
241.2833 7.060440
241.7654 7.683632
242.2475 8.928207
242.7297 11.15887
243.2118 13.30379
243.6939 14.80398
244.1760 15.82893
244.6581 16.85233
245.1402 17.99727
245.6224 19.34202
246.1045 21.06850
246.5866 23.31175
247.0687 25.50092
247.5508 27.31482
248.0329 28.82764
248.5151 30.29826
248.9972 31.73602
249.4793 33.28697
249.9614 35.13953
250.4435 37.32135
250.9256 39.60936
251.4078 41.88411
251.8899 44.16328
252.3720 46.63548
252.8541 49.52039
253.3362 52.37061
253.8183 54.73343
254.3005 56.62115
254.7826 58.25668
255.2647 59.68489
255.7468 60.94078
256.2289 62.22105
256.7110 63.65219
257.1931 64.97613
257.6753 66.00692
258.1574 66.76450
258.6395 67.37583
259.1216 68.02853
259.6037 68.64660
260.0858 68.77319
260.5680 68.16129
261.0501 67.29335
261.5322 66.53218
262.0143 65.81087
262.4964 64.92571
262.9785 63.49289
263.4607 61.69112
263.9428 60.64162
264.4249 61.05422
264.9070 61.21306
265.3891 60.00233
265.8712 57.98911
266.3534 56.30721
266.8355 55.65936
267.3176 55.85699
267.7997 56.11415
268.2818 56.47358
268.7639 56.85025
269.2461 57.05281
269.7282 57.32085
270.2103 58.00076
270.6924 59.31693
271.1745 61.09177
271.6566 62.69217
272.1388 63.72009
272.6209 65.24961
273.1030 67.71524
273.5851 70.67612
274.0672 73.59309
274.5493 76.21922
275.0315 78.75280
275.5136 81.67171
275.9957 85.25161
276.4778 88.83085
276.9599 92.04935
277.4420 95.35635
277.9242 99.14200
278.4063 103.5484
278.8884 108.3904
279.3705 113.4163
279.8526 118.8726
280.3347 124.1311
280.8169 129.3280
281.2990 134.2358
281.7811 138.6203
282.2632 142.4302
282.7453 145.8120
283.2274 149.0436
283.7096 152.4382
284.1917 154.8846
284.6738 156.1039
285.1559 156.7220
285.6380 157.2296
286.1201 157.5892
286.6023 157.2880
287.0844 155.6311
287.5665 152.4165
288.0486 148.8661
288.5307 144.6024
289.0128 140.2660
289.4950 136.1986
289.9771 132.4049
290.4592 128.6926
290.9413 124.8379
291.4234 120.8114
291.9055 117.1770
292.3877 113.8929
292.8698 111.0634
293.3519 108.7237
293.8340 106.8399
294.3161 105.3935
294.7982 104.4068
295.2804 103.8466
295.7625 103.3481
296.2446 103.2040
296.7267 102.9546
297.2088 102.4199
297.6909 101.6264
298.1731 100.6259
298.6552 99.44643
299.1373 98.11369
299.6194 96.73786
300.1015 95.71841
300.5836 94.12736
301.0658 91.68857
301.5479 88.74642
302.0300 85.65101
302.5121 82.54935
302.9942 79.35314
303.4763 75.80998
303.9585 71.64758
304.4406 67.55936
304.9227 63.70027
305.4048 59.83358
305.8869 55.64832
306.3690 51.12894
306.8512 46.59799
307.3333 42.48852
307.8154 38.84434
308.2975 35.58826
308.7796 32.69937
309.2617 30.11758
309.7439 27.90621
310.2260 26.00502
310.7081 24.23015
311.1902 22.41119
311.6723 20.50974
312.1544 18.75041
312.6366 17.06090
313.1187 15.54881
313.6008 14.24324
314.0829 13.14571
314.5650 12.28241
315.0471 11.70763
315.5293 11.38435
316.0114 10.81994
316.4935 9.745308
316.9756 8.725426
317.4577 7.812332
317.9398 7.043114
318.4220 6.489906
318.9041 6.196571
319.3862 6.074532
319.8683 5.838570
320.3504 5.313675
320.8326 4.895561
321.3147 4.811546
321.7968 4.741600
322.2789 4.307625
322.7610 3.407242
323.2431 2.311043
323.7253 1.478394
324.2074 0.9673160
324.6895 0.6406860
325.1716 0.7505340
325.6537 0.8318790
326.1358 0.5001140
326.6180 0.2453000
327.1001 1.078087
327.5822 1.649483
328.0643 1.915154
328.5464 2.138794
329.0285 2.392685
329.5107 2.545128
329.9928 2.517670
330.4749 2.338020
330.9570 2.080360
331.4391 1.794258
331.9212 1.481087
332.4034 1.164467
332.8855 0.5496370
333.3676 0.2585220
333.8497 0.6265870
334.3318 1.339935
334.8139 2.046379
335.2961 2.578476
335.7782 2.844681
336.2603 2.515686
336.7424 0.8022920
337.2245 0.3258210
337.7066 0.3662950
338.1888 2.3079000E-02
338.6709 0.1549840
339.1530 6.5310001E-03
339.6351 0.4241560
340.1172 1.029564
340.5993 2.013565
341.0815 2.683563
341.5636 2.684166
342.0457 2.704910
342.5278 3.122856
343.0099 3.939217
343.4920 4.942535
343.9742 5.961159
344.4563 6.998505
344.9384 7.988052
345.4205 8.864197
345.9026 9.755829
346.3847 10.63822
346.8669 11.56724
347.3490 12.65047
347.8311 13.96407
348.3132 15.44678
348.7953 16.81780
349.2774 17.99558
349.7596 19.20831
350.2417 20.44221
350.7238 21.75400
351.2059 23.22194
351.6880 24.87408
352.1701 26.59585
352.6523 28.17204
353.1344 29.52969
353.6165 30.96555
354.0986 32.81334
354.5807 34.51629
355.0628 35.54618
355.5450 35.97946
356.0271 36.48670
356.5092 37.80962
356.9913 39.97464
357.4734 41.92915
357.9555 43.66438
358.4377 45.16022
358.9198 46.22081
359.4019 47.05294
359.8840 48.04953
360.3661 49.44089
360.8482 51.15335
361.3304 53.00989
361.8125 55.05114
362.2946 57.13123
362.7767 59.05124
363.2588 61.04679
363.7409 63.44569
364.2231 66.40508
364.7052 69.49374
365.1873 72.08111
365.6694 74.10067
366.1515 76.33607
366.6336 79.03049
367.1158 81.96693
367.5979 85.01868
368.0800 88.18013
368.5621 91.38700
369.0442 94.53564
369.5263 97.67001
370.0085 100.9787
370.4906 104.5082
370.9727 108.1607
371.4548 111.9558
371.9369 115.8102
372.4190 119.5818
372.9012 123.1292
373.3833 126.6170
373.8654 130.1888
374.3475 133.8067
374.8296 137.7618
375.3117 142.3694
375.7939 147.3072
376.2760 152.0627
376.7581 156.4710
377.2402 160.9891
377.7223 166.0677
378.2044 171.5700
378.6866 176.9518
379.1687 182.1086
379.6508 187.0222
380.1329 191.8175
380.6150 196.4914
381.0971 200.5317
381.5793 203.4272
382.0614 205.7805
382.5435 208.4707
383.0256 211.6590
383.5077 214.8559
383.9898 217.8564
384.4720 220.4898
384.9541 222.3012
385.4362 223.3250
385.9183 223.5185
386.4004 222.6657
386.8825 220.9112
387.3647 218.7255
387.8468 216.3264
388.3289 213.6817
388.8110 210.6838
389.2931 207.4982
389.7752 203.7184
390.2574 198.9248
390.7395 193.6573
391.2216 188.5564
391.7037 183.7281
392.1858 178.7490
392.6679 173.1269
393.1501 166.6720
393.6322 160.6157
394.1143 155.0580
394.5964 149.8963
395.0785 145.1832
395.5606 140.7150
396.0428 136.1810
396.5249 131.3560
397.0070 126.3735
397.4891 121.6838
397.9712 117.3676
398.4533 113.2992
398.9355 109.4656
399.4176 105.8361
399.8997 102.3867
400.3818 99.11288
400.8639 95.95714
401.3460 92.79090
401.8282 89.41333
402.3103 86.62572
402.7924 84.85777
403.2745 83.19170
403.7566 80.94163
404.2387 78.34522
404.7209 76.22602
405.2030 75.31705
405.6851 75.41286
406.1672 74.95451
406.6493 73.40778
407.1314 72.06667
407.6136 71.14910
408.0957 70.60407
408.5778 70.48445
409.0599 70.81722
409.5420 71.22974
410.0241 71.15361
410.5063 70.50946
410.9884 69.80737
411.4705 69.16209
411.9526 68.43389
412.4347 67.63589
412.9168 66.71783
413.3990 65.48978
413.8811 63.83295
414.3632 61.76666
414.8453 59.28334
415.3274 56.20866
415.8095 53.14708
416.2917 50.65628
416.7738 48.30826
417.2559 45.44934
417.7380 41.70564
418.2201 37.86874
418.7022 34.68990
419.1844 32.11951
419.6665 29.68817
420.1486 27.28947
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421.1128 22.79398
421.5949 20.78384
422.0771 18.69844
422.5592 16.07125
423.0413 13.49080
423.5234 11.94820
424.0055 11.55926
424.4876 11.21158
424.9698 9.988770
425.4519 8.078064
425.9340 6.762253
426.4161 6.787552
426.8982 6.601868
427.3803 5.140312
427.8625 2.994789
428.3446 1.476822
428.8267 1.105110
429.3088 1.303650
429.7909 1.095291
430.2730 0.2624970
430.7552 0.5229640
431.2373 1.180794
431.7194 1.843071
432.2015 2.687004
432.6836 3.656654
433.1657 4.494965
433.6479 4.980530
434.1300 5.139420
434.6121 5.326241
435.0942 5.743546
435.5763 5.948784
436.0584 5.914459
436.5406 5.613258
437.0227 4.897232
437.5048 3.747177
437.9869 2.515587
438.4690 1.853271
438.9511 2.103546
439.4333 1.801430
439.9154 0.7123950
440.3975 0.7621610
440.8796 2.513878
441.3617 4.513573
441.8438 6.762070
442.3260 9.316177
442.8081 12.07388
443.2902 14.65260
443.7723 17.11991
444.2544 19.25756
444.7365 20.99191
445.2187 22.37203
445.7008 23.35513
446.1829 23.92439
446.6650 24.23927
447.1471 24.28190
447.6292 24.13117
448.1114 24.26087
448.5935 24.82907
449.0756 25.51097
449.5577 25.92861
450.0398 26.21322
450.5219 26.80681
451.0041 27.78883
451.4862 29.15743
451.9683 30.97987
452.4504 33.22124
452.9325 35.61376
453.4146 37.99160
453.8968 40.51033
454.3789 43.57439
454.8610 47.23856
455.3431 51.05318
455.8252 54.95186
456.3073 58.92788
456.7895 62.97236
457.2716 67.08820
457.7537 71.37199
458.2358 75.94984
458.7179 80.83138
459.2000 85.62634
459.6822 90.39767
460.1643 95.03497
460.6464 99.38801
461.1285 103.6334
461.6106 108.0647
462.0927 112.7796
462.5748 117.4639
463.0569 121.4729
463.5391 124.1801
464.0212 127.8695
464.5033 133.2472
464.9854 138.8670
465.4675 144.1261
465.9496 149.0761
466.4318 154.0766
466.9139 159.4659
467.3960 164.9438
467.8781 169.5971
468.3602 173.3526
468.8423 176.5035
469.3245 179.6405
469.8066 181.9096
470.2887 182.7655
470.7708 182.1022
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