#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:37:01 +0300 (Thu, 26 Apr 2018) $
#$Revision: 508 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100008.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_8100008
loop_
_publ_author_name
'Moore, P. B.'
'Kampf, A. R.'
_publ_section_title
;
 Beraunite: Refinement, comparative crystal chemistry, and selected bond
 valences
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              263
_journal_page_last               281
_journal_paper_doi               10.1524/zkri.1992.201.3-4.263
_journal_volume                  201
_journal_year                    1992
_chemical_compound_source
'Campanian age marls of Mullica Hill, New Jersey, USA'
_chemical_formula_sum            'Fe6 H17 O27 P4'
_chemical_name_mineral           Beraunite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.34
_cell_angle_gamma                90
_cell_length_a                   20.953
_cell_length_b                   5.171
_cell_length_c                   19.266
_cell_volume                     2083.886
_exptl_crystal_density_diffrn    2.894
_cod_original_formula_sum        'Fe6 O27 H17 P4'
_cod_database_code               9015106
_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            R060464.rod
_rod_data_source.block           3500000
_rod_database.code               8100008
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 9015106 COD http://www.crystallography.net/cod/9015106.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
155.6912 0.0000000E+00
156.1733 0.1358340
156.6554 9.0330001E-03
157.1375 0.7626340
157.6196 1.908325
158.1018 4.183136
158.5839 4.971893
159.0660 3.321991
159.5481 1.268921
160.0302 0.1257320
160.5123 0.5516660
160.9945 0.2350460
161.4766 0.4680180
161.9587 1.973602
162.4408 3.250610
162.9229 4.538513
163.4050 5.496857
163.8871 5.615692
164.3693 4.721741
164.8514 3.315125
165.3335 2.599854
165.8156 2.407562
166.2977 3.138733
166.7798 5.632050
167.2620 8.947418
167.7441 11.67075
168.2262 13.17786
168.7083 13.75586
169.1904 14.07825
169.6725 13.73816
170.1547 13.87283
170.6368 15.17746
171.1189 17.38373
171.6010 19.62256
172.0831 21.64645
172.5652 23.31650
173.0474 24.45181
173.5295 24.70450
174.0116 25.07733
174.4937 26.32574
174.9758 28.44943
175.4579 30.97470
175.9401 34.22491
176.4222 37.52228
176.9043 40.05814
177.3864 41.56226
177.8685 42.60190
178.3506 43.79379
178.8328 45.08386
179.3149 46.80066
179.7970 49.35260
180.2791 52.22241
180.7612 54.94156
181.2433 57.34506
181.7255 59.58102
182.2076 62.00510
182.6897 64.82321
183.1718 67.43570
183.6539 69.90784
184.1360 72.08615
184.6181 73.70074
185.1003 74.59183
185.5824 75.00909
186.0645 75.80600
186.5466 76.80222
187.0287 78.51498
187.5108 81.80563
187.9930 85.61481
188.4751 88.49286
188.9572 89.56366
189.4393 89.25949
189.9214 89.98596
190.4035 92.99142
190.8857 95.64011
191.3678 97.48898
191.8499 98.64172
192.3320 99.23672
192.8141 99.27417
193.2962 98.88333
193.7784 99.10068
194.2605 100.5741
194.7426 101.8164
195.2247 102.4325
195.7068 102.4271
196.1889 101.7367
196.6711 100.0516
197.1532 97.75821
197.6353 96.72171
198.1174 98.23932
198.5995 99.68649
199.0816 99.54648
199.5638 97.97638
200.0459 96.02563
200.5280 94.07416
201.0101 92.25354
201.4922 90.98917
201.9743 90.87708
202.4565 90.90356
202.9386 90.15872
203.4207 89.04510
203.9028 87.74365
204.3849 85.33044
204.8670 82.30579
205.3492 80.23618
205.8313 79.82419
206.3134 79.99924
206.7955 79.49692
207.2776 78.23251
207.7597 76.68027
208.2419 74.76257
208.7240 72.77011
209.2061 71.01740
209.6882 69.64148
210.1703 68.46530
210.6524 67.14313
211.1346 65.54251
211.6167 64.16846
212.0988 63.33698
212.5809 62.71844
213.0630 61.99649
213.5451 60.96024
214.0273 59.77756
214.5094 58.65387
214.9915 57.56915
215.4736 56.58096
215.9557 55.72238
216.4378 54.93539
216.9200 54.13187
217.4021 53.27396
217.8842 52.42792
218.3663 51.84042
218.8484 52.14386
219.3305 51.77896
219.8127 50.24918
220.2948 48.14926
220.7769 46.07413
221.2590 44.29507
221.7411 42.30731
222.2232 40.99789
222.7054 38.75375
223.1875 36.90253
223.6696 35.47708
224.1517 34.46960
224.6338 34.08997
225.1159 34.43842
225.5980 35.05411
226.0802 34.58109
226.5623 31.29474
227.0444 28.96066
227.5265 28.83743
228.0086 29.53778
228.4907 29.12799
228.9729 26.74680
229.4550 23.28409
229.9371 21.09634
230.4192 20.91919
230.9013 20.76141
231.3834 20.46539
231.8656 19.98239
232.3477 19.17062
232.8298 17.93588
233.3119 16.51059
233.7940 15.43115
234.2761 14.86710
234.7583 14.15637
235.2404 12.89685
235.7225 11.41910
236.2046 10.39960
236.6867 10.18045
237.1688 10.17401
237.6510 9.147797
238.1331 6.909607
238.6152 5.065216
239.0973 4.446167
239.5794 4.581909
240.0615 4.432037
240.5437 3.617676
241.0258 2.652832
241.5079 2.260559
241.9900 2.421021
242.4721 2.608795
242.9542 2.575623
243.4364 2.406982
243.9185 2.356812
244.4006 2.565796
244.8827 2.730011
245.3648 2.627655
245.8469 2.272369
246.3290 1.580322
246.8112 0.2148130
247.2933 1.542694
247.7754 2.910980
248.2575 3.881531
248.7396 4.236023
249.2217 3.415802
249.7039 1.794403
250.1860 0.6736450
250.6681 1.138550
251.1502 2.730743
251.6323 3.806000
252.1144 4.351624
252.5966 4.205414
253.0787 2.973358
253.5608 1.069122
254.0429 0.5694270
254.5250 1.067932
255.0071 0.8636170
255.4893 1.779938
255.9714 4.537964
256.4535 7.294800
256.9356 9.375610
257.4177 10.88562
257.8998 11.94473
258.3820 12.42902
258.8641 12.58838
259.3462 13.31430
259.8283 14.79291
260.3104 16.58658
260.7925 18.48145
261.2747 20.56757
261.7568 22.98904
262.2389 25.87289
262.7210 29.06140
263.2031 32.17578
263.6852 35.40829
264.1674 38.18954
264.6495 40.29388
265.1316 41.99866
265.6137 43.47876
266.0958 44.78366
266.5779 46.12244
267.0601 48.06833
267.5422 51.18802
268.0243 53.88080
268.5064 55.58994
268.9885 57.01462
269.4706 58.78073
269.9528 61.10602
270.4349 63.72687
270.9170 66.18021
271.3991 68.51810
271.8812 70.51990
272.3633 71.93872
272.8455 73.22482
273.3276 74.81009
273.8097 76.76233
274.2918 78.70395
274.7739 79.98090
275.2560 80.01700
275.7382 80.62579
276.2202 82.34198
276.7024 84.10910
277.1845 85.09848
277.6666 85.29727
278.1487 85.46014
278.6308 86.66162
279.1129 89.68210
279.5951 91.13324
280.0772 89.84998
280.5593 88.20340
281.0414 87.37793
281.5235 87.45538
282.0056 87.95496
282.4878 88.51965
282.9699 89.28375
283.4520 89.06839
283.9341 86.95441
284.4162 84.95505
284.8983 84.04132
285.3805 83.94150
285.8626 83.78348
286.3447 82.87802
286.8268 81.21640
287.3089 79.54019
287.7910 77.52164
288.2732 75.86676
288.7553 75.03564
289.2374 74.72427
289.7195 74.43088
290.2016 73.88544
290.6837 73.05814
291.1659 71.70319
291.6480 68.99057
292.1301 66.73441
292.6122 65.32645
293.0943 64.53284
293.5764 64.13873
294.0586 64.08636
294.5407 64.14877
295.0228 63.70755
295.5049 62.11920
295.9870 60.79324
296.4691 60.03693
296.9513 59.45081
297.4334 58.57602
297.9155 57.27890
298.3976 55.88058
298.8797 54.95129
299.3618 55.02277
299.8440 54.54733
300.3261 53.04071
300.8082 51.30917
301.2903 49.82732
301.7724 48.75316
302.2545 48.23857
302.7367 48.57043
303.2188 50.14914
303.7009 50.96487
304.1830 50.92593
304.6651 50.28735
305.1472 48.80612
305.6294 46.68088
306.1115 44.61143
306.5936 43.20111
307.0757 42.54114
307.5578 42.27371
308.0399 42.94249
308.5221 43.28448
309.0042 42.77829
309.4863 41.49017
309.9684 39.51437
310.4505 36.80725
310.9326 33.64534
311.4148 31.71927
311.8969 31.75027
312.3790 31.84763
312.8611 31.89081
313.3432 31.66544
313.8253 30.74356
314.3075 28.89436
314.7896 26.50375
315.2717 24.54089
315.7538 23.14136
316.2359 21.97685
316.7180 21.16414
317.2001 20.51418
317.6823 19.84126
318.1644 19.08481
318.6465 18.27214
319.1286 17.44035
319.6107 16.60420
320.0928 15.71007
320.5750 14.37831
321.0571 13.24005
321.5392 12.97945
322.0213 13.56693
322.5034 14.23491
322.9855 14.22134
323.4677 13.42204
323.9498 12.54243
324.4319 11.22038
324.9140 10.15437
325.3961 9.797150
325.8782 10.01929
326.3604 10.38855
326.8425 10.63200
327.3246 10.74751
327.8067 10.69073
328.2888 10.41711
328.7709 10.05566
329.2531 9.665131
329.7352 9.207230
330.2173 8.585480
330.6994 7.746643
331.1815 6.789841
331.6636 5.972656
332.1458 5.631485
332.6279 5.011734
333.1100 3.485580
333.5921 1.974136
334.0742 1.712112
334.5563 2.948471
335.0385 4.441055
335.5206 4.292618
336.0027 1.451065
336.4848 0.3597720
336.9669 0.9170380
337.4490 0.7704320
337.9312 2.5986001E-02
338.4133 1.279419
338.8954 2.498566
339.3775 3.265472
339.8596 3.590576
340.3417 3.302444
340.8239 1.859100
341.3060 0.4549560
341.7881 0.4953160
342.2702 1.086121
342.7523 1.603409
343.2344 2.240341
343.7166 2.894943
344.1987 3.056030
344.6808 2.152725
345.1629 1.373062
345.6450 0.8631290
346.1271 0.5134580
346.6093 0.2256320
347.0914 4.2236000E-02
347.5735 0.3263240
348.0556 0.7348790
348.5377 1.636383
349.0198 1.957474
349.5020 1.077652
349.9841 0.1617740
350.4662 0.1089170
350.9483 0.9440310
351.4304 2.020294
351.9125 2.690460
352.3947 2.957092
352.8768 2.789780
353.3589 1.232788
353.8410 0.1916350
354.3231 0.7911220
354.8052 2.430939
355.2874 3.760941
355.7695 3.801117
356.2516 2.842743
356.7337 2.580536
357.2158 3.743637
357.6979 4.674957
358.1800 4.916809
358.6621 4.838654
359.1443 4.866470
359.6264 5.162369
360.1085 5.545532
360.5906 5.507919
361.0727 4.618195
361.5548 4.779678
362.0370 7.408264
362.5191 10.14490
363.0012 11.35918
363.4833 11.02414
363.9654 10.38576
364.4475 10.85770
364.9297 12.57841
365.4118 13.49416
365.8939 12.68874
366.3760 12.05080
366.8581 12.34700
367.3402 13.36557
367.8224 14.60008
368.3045 15.77354
368.7866 16.94240
369.2687 18.32735
369.7508 20.14189
370.2329 21.68629
370.7151 22.55125
371.1972 23.13437
371.6793 23.83185
372.1614 24.76610
372.6435 25.73053
373.1256 26.28020
373.6078 26.33908
374.0899 27.09877
374.5720 29.44617
375.0541 32.02954
375.5362 33.91504
376.0183 35.10132
376.5005 35.94293
376.9826 36.47446
377.4647 36.82141
377.9468 37.50439
378.4289 38.70886
378.9110 39.90175
379.3932 40.51500
379.8753 40.87274
380.3574 41.64557
380.8395 43.36485
381.3216 45.29301
381.8037 46.43460
382.2859 46.77499
382.7680 47.16199
383.2501 48.06441
383.7322 49.15500
384.2143 49.92123
384.6964 50.30284
385.1786 50.53667
385.6607 50.57817
386.1428 50.57068
386.6249 51.06848
387.1070 52.43018
387.5891 53.66989
388.0713 53.41200
388.5534 51.81071
389.0355 50.22742
389.5176 48.50819
389.9997 47.19722
390.4818 47.24477
390.9640 48.57909
391.4461 49.57248
391.9282 49.02705
392.4103 47.20424
392.8924 45.73598
393.3745 45.00427
393.8567 44.17281
394.3388 42.62086
394.8209 40.73486
395.3030 39.50858
395.7851 39.41672
396.2672 39.51219
396.7494 37.98866
397.2315 33.75874
397.7136 30.51015
398.1957 29.03363
398.6778 28.14046
399.1599 26.76120
399.6420 24.81238
400.1241 23.03902
400.6063 22.18269
401.0884 22.28053
401.5705 21.61195
402.0526 19.47939
402.5347 17.58641
403.0168 16.73274
403.4990 16.36409
403.9811 15.48680
404.4632 13.62122
404.9453 11.26758
405.4274 9.651810
405.9095 9.217407
406.3917 8.826584
406.8738 8.624466
407.3559 8.319366
407.8380 7.573853
408.3201 6.437622
408.8022 5.306351
409.2844 4.480713
409.7665 3.958633
410.2486 3.874008
410.7307 5.035782
411.2128 5.743744
411.6949 5.228287
412.1771 3.994186
412.6592 2.813736
413.1413 2.071487
413.6234 1.588120
414.1055 0.9626160
414.5876 0.1032260
415.0698 0.6297150
415.5519 1.148743
416.0340 1.507050
416.5161 1.879791
416.9982 2.242340
417.4803 2.087509
417.9625 0.3965610
418.4446 2.455811
418.9267 3.744675
419.4088 2.595505
419.8909 1.096893
420.3730 0.6587980
420.8552 0.8673250
421.3373 0.8848270
421.8194 0.1792600
422.3015 0.5780940
422.7836 0.3667140
423.2657 0.7968290
423.7479 1.552811
424.2300 1.050430
424.7121 0.1335450
425.1942 0.2820740
425.6763 1.783203
426.1584 2.858185
426.6406 2.142685
427.1227 0.6779630
427.6048 0.3681950
428.0869 1.586060
428.5690 3.137924
429.0511 3.919922
429.5333 3.928497
430.0154 4.277054
430.4975 5.440262
430.9796 6.501221
431.4617 6.879242
431.9438 6.737305
432.4260 6.397842
432.9081 5.936691
433.3902 5.676300
433.8723 6.461258
434.3544 9.745041
434.8365 11.63034
435.3187 10.63458
435.8008 9.093231
436.2829 9.021027
436.7650 10.55792
437.2471 12.54205
437.7292 13.94170
438.2114 14.75465
438.6935 15.21291
439.1756 14.72078
439.6577 14.53734
440.1398 15.13739
440.6219 16.15814
441.1040 17.00829
441.5862 17.43964
442.0683 17.89581
442.5504 19.39359
443.0325 22.61220
443.5146 24.78976
443.9967 24.85432
444.4789 24.51964
444.9610 24.39076
445.4431 24.60197
445.9252 25.27548
446.4073 26.71805
446.8894 28.66986
447.3716 30.06563
447.8537 30.69858
448.3358 31.29959
448.8179 32.36440
449.3000 33.48203
449.7821 34.13480
450.2643 34.13734
450.7464 34.11951
451.2285 34.67882
451.7106 35.68399
452.1927 36.44228
452.6748 36.61555
453.1570 36.85158
453.6391 38.26045
454.1212 40.51891
454.6033 41.89873
455.0854 41.32867
455.5675 40.26096
456.0497 39.84103
456.5318 39.98221
457.0139 40.38780
457.4960 41.00226
457.9781 41.76486
458.4602 42.23048
458.9424 42.21092
459.4245 42.21516
459.9066 42.48378
460.3887 42.53078
460.8708 41.89688
461.3529 40.59267
461.8351 39.12941
462.3172 37.76410
462.7993 36.41675
463.2814 35.48674
463.7635 35.37732
464.2456 35.28131
464.7278 34.89494
465.2099 34.45587
465.6920 34.44269
466.1741 34.97191
466.6562 35.54198
467.1383 35.30089
467.6205 34.01469
468.1026 32.63013
468.5847 30.51846
469.0668 28.92404
469.5489 28.95456
470.0310 30.04137
470.5132 30.60272
470.9953 29.47826
471.4774 27.35716
471.9595 26.10329
472.4416 26.02715
472.9237 25.68956
473.4059 24.10612
473.8880 22.36378
474.3701 21.65796
474.8522 22.17072
475.3343 22.41417
475.8164 20.88124
476.2986 18.42809
476.7807 17.50235
477.2628 18.59483
477.7449 20.08846
478.2270 21.12251
478.7091 21.55009
479.1913 20.96727
479.6734 18.36810
480.1555 15.81168
480.6376 14.23933
481.1197 13.56871
481.6018 13.89386
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