#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:59:40 +0300 (Thu, 24 May 2018) $
#$Revision: 849 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000336.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_1000336
loop_
_publ_author_name
'Yamnova, N. A.'
'Egorov-Tismenko Y K'
'Pekov, I. V.'
_publ_section_title
;
 Crystal structure of perraultite from the coastal region of the Sea of
 Azov Locality: Sea of Azov, Mariupol massif, Ukraine
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              401
_journal_page_last               410
_journal_volume                  43
_journal_year                    1998
_chemical_compound_source        R130031
_chemical_formula_sum
'Ba2.5 Ca F4 Fe6.1 H8 K1.2 Mn9.4 Na3 Nb0.32 O72 Si16 Ti7.68 Zr0.3'
_chemical_name_mineral           Perraultite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.06
_cell_angle_gamma                90
_cell_length_a                   10.731
_cell_length_b                   13.841
_cell_length_c                   20.845
_cell_volume                     3083.996
_exptl_crystal_density_diffrn    3.733
_cod_original_cell_volume        3083.995
_cod_original_formula_sum
'Ba2.5 K1.2 Na3 Ca Fe6.1 Mn9.4 Zr.3 Ti7.68 Nb.32 Si16 O72 F4 H8'
_cod_database_code               9012632
_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 other
_raman_measurement_device.excitation_laser_wavelength 532
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 15
_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            R130031.rod
_rod_data_source.block           3500000
_rod_database.code               1000336
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 9012632 COD http://www.crystallography.net/cod/9012632.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
170.8394 0.0000000E+00
171.3215 0.3194810
171.8036 0.9377670
172.2857 1.882500
172.7678 4.491859
173.2499 3.536316
173.7321 1.418266
174.2142 0.4449080
174.6963 0.5392230
175.1784 0.5666890
175.6605 1.550262
176.1426 1.450455
176.6248 0.8960110
177.1069 0.7096250
177.5890 0.9802320
178.0711 1.554245
178.5532 2.417297
179.0353 3.502480
179.5175 4.498413
179.9996 5.196976
180.4817 5.698845
180.9638 6.243454
181.4459 6.876419
181.9280 7.510384
182.4102 8.179077
182.8923 8.813194
183.3744 9.171173
183.8565 8.770515
184.3386 7.931999
184.8207 7.616058
185.3029 8.077675
185.7850 8.883682
186.2671 9.151245
186.7492 8.920067
187.2313 9.118797
187.7134 10.66402
188.1956 13.30167
188.6777 15.70746
189.1598 17.67210
189.6419 19.34245
190.1240 20.99335
190.6061 22.65234
191.0883 24.36225
191.5704 26.22668
192.0525 28.24592
192.5346 30.15780
193.0167 31.80317
193.4988 33.28797
193.9810 34.78027
194.4631 36.20196
194.9452 37.03549
195.4273 38.29289
195.9094 38.33448
196.3915 38.43530
196.8737 38.70908
197.3558 39.15219
197.8379 39.88551
198.3200 40.98930
198.8021 42.00092
199.2842 42.43402
199.7664 42.27380
200.2485 42.11300
200.7306 42.08073
201.2127 42.15501
201.6948 42.21025
202.1769 42.24646
202.6591 42.28745
203.1412 42.36252
203.6233 42.48752
204.1054 42.54514
204.5875 42.39868
205.0696 42.11549
205.5518 42.47603
206.0339 43.73488
206.5160 45.05237
206.9981 45.57791
207.4802 45.23312
207.9623 44.42645
208.4445 43.02086
208.9266 41.06358
209.4087 39.94974
209.8908 39.87062
210.3729 40.24684
210.8550 40.56422
211.3372 40.92265
211.8193 40.83908
212.3014 40.03885
212.7835 38.52353
213.2656 37.44368
213.7477 36.92848
214.2299 36.65733
214.7120 36.27527
215.1941 35.77644
215.6762 35.16600
216.1583 34.31239
216.6404 33.16991
217.1226 32.71878
217.6047 33.30226
218.0868 34.16333
218.5689 34.36409
219.0510 33.64766
219.5331 32.88193
220.0153 32.26021
220.4974 31.78828
220.9795 31.37877
221.4616 30.92188
221.9437 30.67125
222.4258 31.13039
222.9080 32.69151
223.3901 33.83554
223.8722 34.07477
224.3543 33.33853
224.8364 33.13486
225.3185 33.49591
225.8007 34.14844
226.2828 34.71887
226.7649 35.03287
227.2470 35.64355
227.7291 36.76451
228.2112 38.53337
228.6934 39.72105
229.1755 40.25719
229.6576 40.53152
230.1397 41.02104
230.6218 41.81076
231.1039 42.68652
231.5861 43.65286
232.0682 44.76073
232.5503 45.42380
233.0324 45.27911
233.5145 45.01341
233.9966 45.62685
234.4788 47.70799
234.9609 49.61655
235.4430 50.93542
235.9251 51.61057
236.4072 52.07619
236.8893 52.22214
237.3715 52.24728
237.8536 52.42316
238.3357 52.94925
238.8178 53.26770
239.2999 53.11014
239.7820 52.33984
240.2642 52.14258
240.7463 52.92201
241.2284 53.92578
241.7105 54.16231
242.1926 53.05679
242.6747 52.22853
243.1569 52.18852
243.6390 53.08104
244.1211 53.55472
244.6032 53.45581
245.0853 53.08392
245.5674 52.73824
246.0496 52.25978
246.5317 52.12267
247.0138 52.57722
247.4959 53.71960
247.9780 54.37732
248.4601 54.29539
248.9423 54.00163
249.4244 54.09261
249.9065 54.77229
250.3886 55.44495
250.8707 55.97887
251.3528 56.36057
251.8350 56.80698
252.3171 57.39970
252.7992 57.95839
253.2813 58.23499
253.7634 57.95308
254.2455 58.00058
254.7277 58.81960
255.2098 60.43968
255.6919 60.92400
256.1740 59.97557
256.6561 58.26122
257.1382 56.29219
257.6204 53.74951
258.1025 51.71658
258.5846 50.60910
259.0667 50.35880
259.5488 49.53468
260.0309 47.95244
260.5131 46.08763
260.9952 44.42024
261.4773 43.12492
261.9594 41.49362
262.4415 39.27284
262.9236 36.54218
263.4058 34.32172
263.8879 32.75308
264.3700 31.42436
264.8521 30.09433
265.3342 28.95122
265.8163 27.16299
266.2985 24.40480
266.7806 20.89650
267.2627 17.81358
267.7448 15.24687
268.2269 12.94894
268.7090 10.75160
269.1912 8.619141
269.6733 6.632660
270.1554 4.742035
270.6375 3.007797
271.1196 1.818008
271.6017 1.325592
272.0839 0.9505460
272.5660 0.2865300
273.0481 0.7287290
273.5302 1.659454
274.0123 2.541519
274.4944 3.268753
274.9766 3.441559
275.4587 2.926895
275.9408 2.371857
276.4229 2.187454
276.9050 2.395447
277.3871 2.676605
277.8693 3.078156
278.3514 3.459564
278.8335 3.465500
279.3156 3.043762
279.7977 2.540848
280.2798 2.193069
280.7620 2.008102
281.2441 1.549469
281.7262 0.7221370
282.2083 0.2481990
282.6904 0.8878940
283.1725 1.163483
283.6547 1.573120
284.1368 2.348862
284.6189 3.471176
285.1010 4.925598
285.5831 6.830032
286.0652 8.731171
286.5474 9.818024
287.0295 10.10942
287.5116 10.52115
287.9937 11.65231
288.4758 13.33022
288.9579 14.36702
289.4401 14.68214
289.9222 14.85352
290.4043 15.71051
290.8864 17.15266
291.3685 18.36781
291.8506 18.92686
292.3328 19.04085
292.8149 19.25989
293.2970 19.58269
293.7791 20.03082
294.2612 20.59395
294.7433 21.28786
295.2255 22.16832
295.7076 23.18977
296.1897 24.43893
296.6718 26.21190
297.1539 28.48573
297.6360 30.73465
298.1182 32.28033
298.6003 33.43056
299.0824 35.02203
299.5645 37.42767
300.0466 40.22736
300.5287 42.77515
301.0109 45.14609
301.4930 47.77466
301.9751 50.89029
302.4572 54.46565
302.9393 58.45531
303.4214 63.03676
303.9036 67.76471
304.3857 72.27203
304.8678 76.54092
305.3499 80.61330
305.8320 84.26196
306.3141 87.77589
306.7963 91.41895
307.2784 95.29868
307.7605 99.29726
308.2426 103.3858
308.7247 107.5258
309.2068 111.6373
309.6890 115.6931
310.1711 119.6922
310.6532 123.5648
311.1353 127.2665
311.6174 130.9472
312.0995 134.9317
312.5817 138.8714
313.0638 142.2661
313.5459 144.6399
314.0280 146.6411
314.5101 148.7526
314.9922 151.0318
315.4744 152.9141
315.9565 153.9125
316.4386 154.4358
316.9207 154.9387
317.4028 156.1437
317.8849 156.8500
318.3671 156.3906
318.8492 154.8079
319.3313 153.1417
319.8134 151.8856
320.2955 150.6026
320.7776 148.9597
321.2598 146.5361
321.7419 144.0930
322.2240 141.9065
322.7061 139.8866
323.1882 137.5719
323.6703 134.8351
324.1525 131.7877
324.6346 128.4957
325.1167 124.3850
325.5988 120.7900
326.0809 118.0019
326.5630 115.8311
327.0452 113.7466
327.5273 111.6077
328.0094 109.6800
328.4915 108.0774
328.9736 106.9792
329.4557 105.8567
329.9379 104.7938
330.4200 103.6734
330.9021 102.2675
331.3842 100.0865
331.8663 98.24213
332.3484 97.24739
332.8306 97.40785
333.3127 96.61975
333.7948 94.22148
334.2769 91.44435
334.7590 89.76486
335.2411 89.78088
335.7233 89.52020
336.2054 88.58279
336.6875 87.00803
337.1696 85.29498
337.6517 83.43539
338.1339 81.47345
338.6160 79.48376
339.0981 77.48598
339.5802 75.36493
340.0623 73.07727
340.5444 70.63370
341.0266 68.32954
341.5087 66.15787
341.9908 63.97729
342.4729 61.60910
342.9550 59.07309
343.4371 56.74678
343.9193 54.78873
344.4014 52.84616
344.8835 50.18141
345.3656 46.80168
345.8477 43.54880
346.3298 40.91418
346.8120 38.76126
347.2941 36.56543
347.7762 34.25443
348.2583 32.12479
348.7404 30.76845
349.2225 29.97606
349.7047 28.84177
350.1868 26.78706
350.6689 24.28743
351.1510 22.17558
351.6331 20.45297
352.1152 18.74883
352.5974 16.57550
353.0795 14.22138
353.5616 12.25539
354.0437 11.03137
354.5258 10.00755
355.0079 8.545303
355.4901 6.756378
355.9722 5.108932
356.4543 4.042999
356.9364 3.198593
357.4185 2.106491
357.9006 0.4915770
358.3828 0.8412630
358.8649 1.149017
359.3470 0.8237000
359.8291 0.6664430
360.3112 1.308289
360.7933 2.011948
361.2755 2.307571
361.7576 2.097855
362.2397 1.890167
362.7218 2.050644
363.2039 2.255356
363.6860 2.142670
364.1682 1.243271
364.6503 0.3765870
365.1324 2.6047001E-02
365.6145 4.1049998E-03
366.0966 0.4124600
366.5787 1.756073
367.0609 3.381958
367.5430 4.877045
368.0251 6.132492
368.5072 7.351212
368.9893 8.341141
369.4714 9.266647
369.9536 10.67651
370.4357 12.99155
370.9178 15.35501
371.3999 17.37119
371.8820 18.78360
372.3641 20.57579
372.8463 22.99484
373.3284 25.61290
373.8105 27.70749
374.2926 28.92270
374.7747 30.44264
375.2568 32.78961
375.7390 35.98511
376.2211 38.41432
376.7032 39.85045
377.1853 41.03284
377.6674 42.78088
378.1495 45.18744
378.6317 47.40216
379.1138 49.36923
379.5959 50.98819
380.0780 51.87102
380.5601 51.96489
381.0422 51.88126
381.5244 52.10411
382.0065 52.54372
382.4886 52.69772
382.9707 52.50192
383.4528 52.05624
383.9349 51.44519
384.4171 50.68637
384.8992 49.87230
385.3813 48.86029
385.8634 47.84671
386.3455 47.17236
386.8276 46.87991
387.3098 46.78839
387.7919 46.94763
388.2740 47.12598
388.7561 46.93561
389.2382 45.88982
389.7203 44.81306
390.2025 44.42255
390.6846 44.62215
391.1667 44.94566
391.6488 45.25780
392.1309 45.46356
392.6130 45.51262
393.0952 45.41299
393.5773 45.28523
394.0594 45.07509
394.5415 44.84386
395.0236 44.74886
395.5057 45.05545
395.9879 45.31714
396.4700 45.29456
396.9521 44.90889
397.4342 44.36206
397.9163 43.43942
398.3984 42.57573
398.8806 42.09846
399.3627 42.77469
399.8448 42.90523
400.3269 41.91791
400.8090 40.04897
401.2911 39.10555
401.7733 39.65440
402.2554 40.42543
402.7375 40.73460
403.2196 40.31148
403.7017 40.18996
404.1838 40.54454
404.6660 41.08492
405.1481 41.23871
405.6302 40.91928
406.1123 40.52425
406.5944 40.10252
407.0765 39.67035
407.5587 39.72131
408.0408 40.35550
408.5229 41.07758
409.0050 41.27274
409.4871 40.98958
409.9692 40.96230
410.4514 41.42680
410.9335 42.14455
411.4156 42.68881
411.8977 43.05733
412.3798 43.24519
412.8619 43.04608
413.3441 42.70416
413.8262 42.80569
414.3083 43.52274
414.7904 44.15302
415.2725 43.75000
415.7546 42.76167
416.2368 42.06831
416.7189 42.64081
417.2010 43.33348
417.6831 42.99352
418.1652 41.65866
418.6473 40.56113
419.1295 40.72273
419.6116 41.30055
420.0937 41.52371
420.5758 40.95590
421.0579 40.33667
421.5400 40.10385
422.0222 40.04379
422.5043 39.53694
422.9864 37.76607
423.4685 36.08241
423.9506 35.03505
424.4327 34.86179
424.9149 34.66193
425.3970 34.42760
425.8791 34.13989
426.3612 33.77486
426.8433 33.38301
427.3254 32.83769
427.8076 32.12424
428.2897 31.23424
428.7718 30.11738
429.2539 28.60328
429.7360 27.23711
430.2181 26.49454
430.7003 26.53116
431.1824 26.10353
431.6645 25.05572
432.1466 23.71077
432.6287 22.67204
433.1108 21.95946
433.5930 21.13818
434.0751 20.00427
434.5572 18.64536
435.0393 17.33144
435.5214 16.07227
436.0035 14.81721
436.4857 13.47120
436.9678 12.11890
437.4499 10.95875
437.9320 10.13058
438.4141 9.320381
438.8962 7.963364
439.3784 6.301430
439.8605 5.038605
440.3426 5.067451
440.8247 5.329102
441.3068 4.808098
441.7889 3.358734
442.2711 1.995407
442.7532 1.289932
443.2353 0.9092250
443.7174 0.5054400
444.1995 0.1642460
444.6816 0.7102810
445.1638 0.9210820
445.6459 0.8804630
446.1280 1.000443
446.6101 1.536980
447.0922 2.094849
447.5743 2.539345
448.0565 2.912834
448.5386 2.994049
449.0207 2.489288
449.5028 1.874573
449.9849 1.813416
450.4670 2.615158
450.9492 3.264633
451.4313 3.520065
451.9134 3.434837
452.3955 3.423820
452.8776 3.617630
453.3597 3.395920
453.8419 1.864815
454.3240 0.9019700
454.8061 2.226761
455.2882 1.569305
455.7703 0.2275700
456.2524 0.2612990
456.7346 1.480118
457.2167 2.619347
457.6988 2.996658
458.1809 3.026245
458.6630 3.330681
459.1451 3.910797
459.6273 4.826324
460.1094 6.497208
460.5915 8.401947
461.0736 9.828484
461.5557 10.49271
462.0378 10.97660
462.5200 11.51817
463.0021 12.15544
463.4842 12.96046
463.9663 14.19730
464.4484 15.42171
464.9305 16.31781
465.4127 16.84052
465.8948 17.61008
466.3769 19.08939
466.8590 20.66081
467.3411 21.87212
467.8232 22.33286
468.3054 22.92759
468.7875 23.83221
469.2696 24.86532
469.7517 25.57431
470.2338 25.89529
470.7159 25.95777
471.1981 25.69730
471.6802 25.09138
472.1623 24.94261
472.6444 25.36972
473.1265 25.96015
473.6086 26.36675
474.0908 26.57753
474.5729 26.49697
475.0550 26.04826
475.5371 25.40502
476.0192 24.73029
476.5013 24.06042
476.9835 23.73101
477.4656 24.36536
477.9477 25.30402
478.4298 25.37360
478.9119 24.50673
479.3940 23.46402
479.8762 22.66880
480.3583 22.11228
480.8404 21.80363
481.3225 21.99078
481.8046 22.10709
482.2867 21.71095
482.7689 20.98196
483.2510 20.41692
483.7331 20.47155
484.2152 20.50780
484.6973 20.24850
485.1794 19.63511
485.6616 18.87090
486.1437 17.66821
486.6258 16.51797
487.1079 15.80190
487.5900 15.79232
488.0721 15.75132
488.5543 15.67673
489.0364 15.50074
489.5185 14.93262
490.0006 13.76918
490.4827 12.88165
490.9648 12.85329
491.4470 13.61671
491.9291 13.67379
492.4112 12.90598
492.8933 12.00436
493.3754 11.67162
493.8575 11.81258
494.3397 12.06693
494.8218 12.45312
495.3039 12.73548
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1301.885 0.0000000E+00
