#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:02:05 +0300 (Thu, 26 Apr 2018) $
#$Revision: 617 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000155.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_1000155
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 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            R130031.rod
_rod_data_source.block           3500000
_rod_database.code               1000155
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
122.0550 0.0000000E+00
122.5371 0.4500730
123.0193 0.1671140
123.5014 3.2837000E-02
123.9835 0.4914550
124.4656 1.023804
124.9477 1.899292
125.4298 3.429810
125.9120 5.775757
126.3941 8.755493
126.8762 12.05627
127.3583 15.36523
127.8404 19.06104
128.3225 23.60156
128.8047 28.50903
129.2868 33.17676
129.7689 37.27661
130.2510 40.84143
130.7331 44.30298
131.2152 48.34741
131.6974 51.97058
132.1795 54.88757
132.6616 57.34631
133.1437 59.44714
133.6258 61.08423
134.1079 62.43298
134.5901 61.62415
135.0722 57.95837
135.5543 53.22644
136.0364 48.40479
136.5185 43.76099
137.0006 38.89966
137.4828 33.28381
137.9649 26.51099
138.4470 20.24170
138.9291 13.71130
139.4112 7.996094
139.8933 4.509033
140.3755 3.735352
140.8576 4.652100
141.3397 6.366089
141.8218 8.779541
142.3039 11.34692
142.7860 13.59009
143.2681 15.74597
143.7503 18.75415
144.2324 23.16345
144.7145 28.16296
145.1966 33.04382
145.6787 37.77991
146.1608 42.40039
146.6430 46.99353
147.1251 51.59656
147.6072 55.85095
148.0893 59.41003
148.5714 63.61890
149.0535 67.77454
149.5357 72.52783
150.0178 79.37012
150.4999 87.76672
150.9820 96.48230
151.4641 104.6799
151.9462 112.2063
152.4284 118.8636
152.9105 125.6283
153.3926 132.3680
153.8747 138.6918
154.3568 143.9707
154.8389 146.4279
155.3211 149.2542
155.8032 153.4678
156.2853 158.4227
156.7674 163.0919
157.2495 166.9266
157.7316 170.3108
158.2138 174.9598
158.6959 181.8994
159.1780 188.7443
159.6601 194.7317
160.1422 200.1624
160.6243 205.8774
161.1065 212.5051
161.5886 219.6420
162.0707 225.4655
162.5528 229.9288
163.0349 233.2875
163.5170 235.8898
163.9991 237.6726
164.4813 237.9202
164.9634 236.4138
165.4455 232.7335
165.9276 226.4109
166.4097 216.7834
166.8918 204.9214
167.3740 191.7389
167.8561 177.0863
168.3382 161.9178
168.8203 146.2615
169.3024 130.6182
169.7845 115.5427
170.2667 101.2933
170.7488 87.78406
171.2309 74.65442
171.7130 61.27100
172.1951 49.64575
172.6772 40.71289
173.1594 33.57324
173.6415 26.80408
174.1236 19.28772
174.6057 11.51794
175.0878 6.766968
175.5699 8.668091
176.0521 9.687134
176.5342 7.309326
177.0163 2.665649
177.4984 2.195068
177.9805 5.912964
178.4626 8.491577
178.9448 9.868652
179.4269 8.648071
179.9090 7.246948
180.3911 7.185913
180.8732 8.078491
181.3553 8.785278
181.8375 8.309814
182.3196 6.506958
182.8017 4.966309
183.2838 4.208252
183.7659 3.226318
184.2480 1.179077
184.7301 1.732178
185.2123 4.357300
185.6944 5.503418
186.1765 4.887939
186.6586 5.111938
187.1407 6.130371
187.6228 7.951538
188.1050 11.14331
188.5871 15.65088
189.0692 19.82581
189.5513 21.68335
190.0334 21.29993
190.5155 21.88928
190.9977 24.70874
191.4798 28.24158
191.9619 30.75867
192.4440 31.97314
192.9261 32.71436
193.4082 33.66406
193.8904 34.76794
194.3725 35.86804
194.8546 36.92065
195.3367 37.94312
195.8188 39.05164
196.3009 40.42017
196.7831 41.49609
197.2652 41.59412
197.7473 41.00891
198.2294 40.60132
198.7115 41.08557
199.1936 42.21533
199.6758 42.75134
200.1579 41.96289
200.6400 41.56555
201.1221 42.65417
201.6042 44.80286
202.0863 46.95679
202.5685 48.39722
203.0506 49.15918
203.5327 49.83594
204.0148 50.59656
204.4969 51.04114
204.9790 50.92981
205.4612 50.37183
205.9433 49.65833
206.4254 49.07422
206.9075 48.65161
207.3896 47.72021
207.8717 45.69141
208.3539 43.63428
208.8360 41.97913
209.3181 40.61230
209.8002 39.13696
210.2823 37.16895
210.7644 34.64258
211.2466 32.34290
211.7287 30.80457
212.2108 29.00574
212.6929 26.08459
213.1750 22.41504
213.6571 19.17554
214.1393 17.54175
214.6214 17.79675
215.1035 17.90588
215.5856 17.86633
216.0677 17.68213
216.5498 16.83081
217.0320 15.64990
217.5141 15.42310
217.9962 17.51001
218.4783 22.31360
218.9604 25.65588
219.4425 26.56726
219.9247 26.85657
220.4068 27.61902
220.8889 28.95752
221.3710 30.28284
221.8531 30.75366
222.3352 30.38770
222.8174 32.28223
223.2995 38.59998
223.7816 45.56421
224.2637 50.10986
224.7458 52.15906
225.2279 53.90552
225.7100 57.16565
226.1922 61.75952
226.6743 65.98376
227.1564 69.48059
227.6385 72.71912
228.1206 75.91125
228.6027 79.04602
229.0849 82.59338
229.5670 87.24939
230.0491 92.57202
230.5312 97.34851
231.0133 100.5448
231.4954 103.5569
231.9776 108.3611
232.4597 115.1626
232.9418 121.4094
233.4239 125.3506
233.9060 127.8846
234.3881 130.1421
234.8703 131.8451
235.3524 133.5865
235.8345 136.7031
236.3166 141.7284
236.7987 146.4399
237.2808 149.7523
237.7630 152.2902
238.2451 154.6191
238.7272 156.9769
239.2093 159.0171
239.6914 159.9459
240.1735 159.3337
240.6557 159.3844
241.1378 161.2496
241.6199 163.9940
242.1020 166.8182
242.5841 169.4103
243.0662 172.1001
243.5484 175.7262
244.0305 180.9071
244.5126 185.0948
244.9947 187.0944
245.4768 188.2012
245.9589 189.2561
246.4410 190.4741
246.9232 192.1040
247.4053 194.9586
247.8874 199.9740
248.3695 203.9034
248.8516 205.5055
249.3337 206.3271
249.8159 207.5106
250.2980 209.4084
250.7801 211.5980
251.2622 213.5582
251.7443 215.7262
252.2264 216.5068
252.7086 215.3315
253.1907 213.2598
253.6728 211.0880
254.1549 208.9952
254.6370 206.5166
255.1191 202.7771
255.6013 196.9191
256.0834 191.6699
256.5655 188.2756
257.0476 184.5728
257.5297 178.8105
258.0118 170.8468
258.4940 162.0874
258.9761 154.4706
259.4582 148.6871
259.9403 142.3163
260.4224 134.9741
260.9045 127.4253
261.3867 120.1625
261.8688 113.2081
262.3509 106.3374
262.8330 99.22363
263.3151 91.70557
263.7972 84.55151
264.2794 78.60339
264.7615 72.28503
265.2436 64.01794
265.7257 54.25171
266.2078 45.12659
266.6899 38.87915
267.1721 36.08887
267.6542 32.70117
268.1363 28.88904
268.6184 24.47864
269.1005 18.75000
269.5826 12.17212
270.0648 6.221069
270.5469 2.143799
271.0290 2.4536001E-02
271.5111 1.963867
271.9932 4.105103
272.4753 5.883301
272.9575 6.905151
273.4396 7.355957
273.9217 7.765747
274.4038 8.528687
274.8859 9.578857
275.3680 10.05750
275.8501 10.45068
276.3322 9.933472
276.8144 7.531006
277.2965 3.984985
277.7786 0.9086910
278.2607 0.8167720
278.7428 1.424805
279.2249 1.870361
279.7071 0.8026120
280.1892 1.142334
280.6713 4.754883
281.1534 10.13904
281.6355 14.60986
282.1176 16.96240
282.5998 17.93079
283.0819 19.26306
283.5640 21.01318
284.0461 22.96924
284.5282 24.87805
285.0103 27.02869
285.4925 30.00439
285.9746 34.08020
286.4567 38.57581
286.9388 42.33154
287.4209 45.08740
287.9030 48.02405
288.3852 51.60706
288.8673 55.33081
289.3494 58.57812
289.8315 61.20740
290.3136 63.36938
290.7957 65.06067
291.2779 66.12402
291.7600 67.92114
292.2421 70.99072
292.7242 74.61804
293.2063 78.01648
293.6884 81.10596
294.1706 84.49524
294.6527 88.85352
295.1348 94.21667
295.6169 99.42090
296.0990 104.1337
296.5811 108.8910
297.0633 113.8979
297.5454 119.2097
298.0275 125.2705
298.5096 132.3881
298.9917 140.6294
299.4738 149.6248
299.9560 160.1791
300.4381 170.6646
300.9202 179.9994
301.4023 188.3999
301.8844 197.0099
302.3665 206.3959
302.8487 216.5317
303.3308 227.1914
303.8129 238.1281
304.2950 249.7350
304.7771 263.2557
305.2592 277.7307
305.7414 290.3291
306.2235 299.5155
306.7056 307.1294
307.1877 316.9432
307.6698 329.6078
308.1519 341.5547
308.6341 351.6161
309.1162 360.2113
309.5983 367.7819
310.0804 374.3171
310.5625 380.2643
311.0446 385.9429
311.5268 391.3359
312.0089 397.0807
312.4910 403.5731
312.9731 410.3473
313.4552 417.3949
313.9373 424.7563
314.4195 430.8442
314.9016 433.9537
315.3837 434.1350
315.8658 433.6307
316.3479 432.7911
316.8300 431.1975
317.3121 428.2433
317.7943 423.9855
318.2764 419.5037
318.7585 415.6531
319.2406 412.1165
319.7227 407.4806
320.2048 400.9340
320.6870 394.1250
321.1691 388.1759
321.6512 382.7932
322.1333 376.7161
322.6154 369.2189
323.0975 360.8990
323.5797 353.5079
324.0618 347.3673
324.5439 341.2203
325.0260 333.8712
325.5081 326.3038
325.9902 320.6766
326.4724 317.9757
326.9545 316.2159
327.4366 311.9144
327.9187 304.4840
328.4008 298.3729
328.8829 295.5272
329.3651 293.8573
329.8472 290.9363
330.3293 286.3478
330.8114 281.1937
331.2935 276.3344
331.7756 271.8088
332.2578 267.9921
332.7399 266.0171
333.2220 263.9264
333.7041 260.0073
334.1862 254.4418
334.6683 248.7322
335.1505 243.8641
335.6326 239.7340
336.1147 235.7651
336.5968 233.0186
337.0789 229.2458
337.5610 222.5594
338.0432 214.0844
338.5253 206.7642
339.0074 202.1755
339.4895 199.0861
339.9716 194.0848
340.4537 186.0580
340.9359 178.5059
341.4180 172.5118
341.9001 167.1942
342.3822 161.2605
342.8643 154.3661
343.3464 147.5094
343.8286 142.2675
344.3107 139.6910
344.7928 135.5688
345.2749 128.2875
345.7570 120.5955
346.2391 114.7144
346.7213 110.7662
347.2034 107.2708
347.6855 102.9475
348.1676 97.71191
348.6497 93.29309
349.1318 90.55908
349.6140 87.64575
350.0961 84.04102
350.5782 79.68103
351.0603 74.29944
351.5424 67.62244
352.0245 60.15698
352.5067 54.02783
352.9888 50.75903
353.4709 46.95251
353.9530 41.13538
354.4351 34.99036
354.9172 30.92444
355.3994 29.70361
355.8815 29.36487
356.3636 26.45618
356.8457 19.00916
357.3278 12.88635
357.8099 8.189331
358.2920 4.571899
358.7741 2.312378
359.2563 1.109619
359.7384 0.1575930
360.2205 2.812134
360.7026 7.214600
361.1847 9.427856
361.6668 7.692383
362.1490 5.744019
362.6311 4.920166
363.1132 4.790894
363.5953 4.326050
364.0774 2.880615
364.5595 0.6882320
365.0417 1.213135
365.5238 1.916626
366.0059 3.640503
366.4880 6.812256
366.9701 10.96313
367.4522 16.02112
367.9344 21.83899
368.4165 27.56799
368.8986 31.76367
369.3807 33.75818
369.8628 36.00977
370.3449 38.03894
370.8271 40.79785
371.3092 45.26965
371.7913 51.14294
372.2734 57.11475
372.7555 61.96948
373.2376 65.74683
373.7198 69.86536
374.2019 74.72180
374.6840 79.46265
375.1661 83.89392
375.6482 88.02771
376.1303 91.85278
376.6125 95.36902
377.0946 98.60681
377.5767 101.5837
378.0588 104.1708
378.5409 106.8433
379.0230 110.6719
379.5052 114.0594
379.9873 115.4272
380.4694 114.4788
380.9515 112.8594
381.4336 112.2551
381.9157 112.6400
382.3979 112.7096
382.8800 111.9991
383.3621 111.3033
383.8442 111.3495
384.3263 111.9900
384.8084 112.3892
385.2906 111.7319
385.7727 110.5363
386.2548 110.1571
386.7369 110.9902
387.2190 111.3982
387.7011 109.5817
388.1833 106.9659
388.6654 105.5673
389.1475 105.9646
389.6296 107.2598
390.1117 109.2958
390.5938 111.8217
391.0760 112.9943
391.5581 111.7819
392.0402 109.5430
392.5223 108.1519
393.0044 107.6520
393.4865 107.1454
393.9687 106.2659
394.4508 105.2061
394.9329 104.1870
395.4150 103.1581
395.8971 102.4691
396.3792 102.6625
396.8614 103.6168
397.3435 103.8816
397.8256 102.8145
398.3077 101.5627
398.7898 101.1741
399.2719 101.3107
399.7540 100.5038
400.2361 97.71057
400.7183 93.94446
401.2004 92.44250
401.6825 94.83606
402.1646 96.25867
402.6467 95.00183
403.1288 92.76880
403.6110 91.48755
404.0931 91.61218
404.5752 92.48193
405.0573 93.50610
405.5394 94.98193
406.0215 94.91516
406.5037 91.82654
406.9858 88.83606
407.4679 87.52844
407.9500 87.59277
408.4321 87.91003
408.9142 87.75305
409.3964 87.32202
409.8785 87.54346
410.3606 89.94531
410.8427 90.95825
411.3248 89.37585
411.8069 86.79309
412.2891 84.60400
412.7712 83.21423
413.2533 82.29700
413.7354 81.50208
414.2175 80.90564
414.6996 80.06335
415.1818 78.53613
415.6639 77.18018
416.1460 76.24646
416.6281 75.75208
417.1102 75.83411
417.5923 76.87500
418.0745 78.22852
418.5566 77.35034
419.0387 72.86670
419.5208 69.49536
420.0029 70.00830
420.4850 71.47437
420.9672 71.13525
421.4493 68.32434
421.9314 64.65405
422.4135 61.29382
422.8956 58.26904
423.3777 56.55969
423.8599 57.08362
424.3420 57.93469
424.8241 57.76501
425.3062 56.71729
425.7883 55.24658
426.2704 53.07458
426.7526 50.80347
427.2347 49.35583
427.7168 48.74817
428.1989 48.69360
428.6810 49.68457
429.1631 50.78564
429.6453 49.94592
430.1274 46.17468
430.6095 42.69580
431.0916 42.02271
431.5737 42.64490
432.0558 41.14648
432.5380 36.47034
433.0201 31.03711
433.5022 27.65295
433.9843 26.63452
434.4664 25.57324
434.9485 24.98096
435.4307 23.81519
435.9128 20.75012
436.3949 16.37256
436.8770 12.74536
437.3591 11.15540
437.8412 11.06812
438.3234 10.46924
438.8055 8.793823
439.2876 7.332153
439.7697 6.580322
440.2518 5.870728
440.7339 4.326782
441.2160 1.906738
441.6982 0.4248050
442.1803 1.455811
442.6624 0.9538570
443.1445 0.7896730
443.6266 0.8704830
444.1087 1.390259
444.5909 2.729370
445.0730 4.464844
445.5551 5.989624
446.0372 6.984985
446.5193 7.646973
447.0014 8.458252
447.4836 9.719116
447.9657 10.20288
448.4478 8.901489
448.9299 7.307007
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