#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:44:31 +0300 (Thu, 26 Apr 2018) $
#$Revision: 548 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000096.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_1000096
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Overite, segelerite, and jahnsite: a study in combinatorial polymorphism
;
_journal_name_full               'American Mineralogist'
_journal_page_first              692
_journal_page_last               702
_journal_volume                  62
_journal_year                    1977
_chemical_compound_source        R080127
_chemical_formula_sum            'Ca Fe H9 Mg O13 P2'
_chemical_name_mineral           Segelerite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.826
_cell_length_b                   18.751
_cell_length_c                   7.307
_cell_volume                     2031.363
_exptl_crystal_density_diffrn    2.608
_cod_original_formula_sum        'Ca Mg Fe P2 O13 H9'
_cod_database_code               9000572
_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            R080127.rod
_rod_data_source.block           3500000
_rod_database.code               1000096
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 9000572 COD http://www.crystallography.net/cod/9000572.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
147.9668 0.0000000E+00
148.4490 0.4153900
148.9311 0.7134090
149.4132 0.4532780
149.8953 3.7186000E-02
150.3774 0.1082150
150.8595 7.7789001E-02
151.3417 0.7011570
151.8238 1.529907
152.3059 2.305374
152.7880 2.921738
153.2701 3.546890
153.7522 4.611359
154.2344 6.589233
154.7165 8.535690
155.1986 10.46220
155.6807 12.30798
156.1628 14.01779
156.6449 15.57318
157.1271 17.00906
157.6092 18.44914
158.0913 19.71756
158.5734 21.19000
159.0555 23.26154
159.5376 25.66513
160.0198 27.65718
160.5019 28.74669
160.9840 29.45609
161.4661 30.57858
161.9482 32.50613
162.4303 34.54922
162.9125 35.73987
163.3946 36.39075
163.8767 36.36716
164.3588 35.06700
164.8409 33.03900
165.3230 31.23708
165.8052 30.04749
166.2873 28.93898
166.7694 27.15469
167.2515 24.49089
167.7336 21.81996
168.2157 19.59219
168.6979 17.59076
169.1800 15.54066
169.6621 13.26236
170.1442 10.90762
170.6263 8.938782
171.1084 7.697189
171.5906 6.306549
172.0727 4.168259
172.5548 1.781113
173.0369 0.1528320
173.5190 1.167511
174.0011 1.360764
174.4833 1.552139
174.9654 1.732941
175.4475 1.925461
175.9296 2.386780
176.4117 2.859390
176.8938 2.839279
177.3760 1.868195
177.8581 9.6207000E-02
178.3402 1.335205
178.8223 1.151535
179.3044 1.013718
179.7865 1.332565
180.2687 2.131485
180.7508 3.347900
181.2329 5.000687
181.7150 7.161575
182.1971 8.806015
182.6792 9.637253
183.1614 10.28450
183.6435 11.09238
184.1256 12.07715
184.6077 13.08417
185.0898 14.02213
185.5719 14.86653
186.0541 15.43246
186.5362 15.45265
187.0183 15.33983
187.5004 15.60132
187.9825 16.32095
188.4646 16.86658
188.9468 16.52269
189.4289 15.47093
189.9110 14.37309
190.3931 13.28427
190.8752 12.26211
191.3573 11.41190
191.8395 10.78603
192.3216 10.21463
192.8037 9.602829
193.2858 8.952621
193.7679 8.247742
194.2500 7.444046
194.7322 6.579437
195.2143 5.727295
195.6964 4.767044
196.1785 4.046387
196.6606 3.795700
197.1427 3.883698
197.6249 4.031403
198.1070 4.071762
198.5891 4.014038
199.0712 3.946365
199.5533 3.778046
200.0354 3.706604
200.5176 3.845612
200.9997 4.139145
201.4818 4.442963
201.9639 4.571991
202.4460 4.507553
202.9281 4.942657
203.4103 6.381943
203.8924 7.895279
204.3745 9.109940
204.8566 10.15260
205.3387 11.38391
205.8208 13.06125
206.3030 15.35040
206.7851 17.50427
207.2672 19.51135
207.7493 21.41951
208.2314 23.06108
208.7135 24.57336
209.1957 26.29153
209.6778 28.54137
210.1599 31.38550
210.6420 34.30078
211.1241 37.29424
211.6062 40.32315
212.0884 43.46465
212.5705 46.65271
213.0526 49.73071
213.5347 52.66022
214.0168 55.44539
214.4989 57.19849
214.9811 57.38977
215.4632 57.07034
215.9453 57.00906
216.4274 57.21396
216.9095 57.04666
217.3916 55.82697
217.8737 53.51486
218.3559 51.60336
218.8380 50.39148
219.3201 49.39438
219.8022 48.14792
220.2843 46.61833
220.7664 45.17120
221.2486 44.17627
221.7307 43.52612
222.2128 42.79051
222.6949 41.59435
223.1770 40.44582
223.6591 40.00705
224.1413 40.36852
224.6234 40.90849
225.1055 41.08731
225.5876 41.13567
226.0697 41.51215
226.5518 42.52338
227.0340 43.82806
227.5161 44.87566
227.9982 45.55766
228.4803 46.35971
228.9624 47.66681
229.4445 49.23398
229.9267 50.78363
230.4088 52.22183
230.8909 53.56369
231.3730 54.84100
231.8551 56.13994
232.3372 57.22528
232.8194 57.91753
233.3015 58.39876
233.7836 58.88304
234.2657 59.49931
234.7478 60.13016
235.2299 60.41138
235.7121 59.96938
236.1942 59.94696
236.6763 61.15678
237.1584 62.71629
237.6405 63.59477
238.1227 63.27264
238.6048 62.32526
239.0869 62.30753
239.5690 64.05151
240.0511 65.26462
240.5332 65.36859
241.0154 64.88628
241.4975 64.27141
241.9796 63.71579
242.4617 63.21509
242.9438 62.79640
243.4259 62.67982
243.9081 62.26755
244.3902 61.31097
244.8723 60.15497
245.3544 59.06647
245.8365 58.15125
246.3186 57.44514
246.8008 57.01717
247.2829 56.91963
247.7650 57.08310
248.2471 57.88713
248.7292 58.73630
249.2113 58.89502
249.6935 58.15694
250.1756 57.15778
250.6577 57.19301
251.1398 59.82407
251.6219 61.19937
252.1040 60.79636
252.5862 59.47859
253.0683 57.90735
253.5504 56.30643
254.0325 54.60991
254.5146 52.71214
254.9967 50.57477
255.4789 48.27690
255.9610 45.49136
256.4431 42.74968
256.9252 40.57156
257.4073 39.05919
257.8894 37.83948
258.3716 36.39157
258.8537 34.51740
259.3358 32.98758
259.8179 31.88928
260.3000 31.07489
260.7821 30.44130
261.2643 29.96309
261.7464 29.62219
262.2285 29.37587
262.7106 29.21237
263.1927 29.34006
263.6748 29.78691
264.1570 30.51047
264.6391 31.56805
265.1212 32.94218
265.6033 34.38925
266.0854 35.72435
266.5675 36.92299
267.0497 37.87888
267.5318 38.20490
268.0139 38.54950
268.4960 39.42418
268.9781 40.85161
269.4602 42.62157
269.9424 44.83014
270.4245 47.28734
270.9066 48.91602
271.3887 49.16528
271.8708 48.97891
272.3529 48.86606
272.8351 48.86426
273.3172 49.27592
273.7993 50.52818
274.2814 52.29370
274.7635 53.49094
275.2456 53.82521
275.7278 53.91360
276.2099 54.16573
276.6920 54.56158
277.1741 54.93227
277.6562 55.28789
278.1383 55.51147
278.6205 55.41061
279.1026 54.81412
279.5847 54.22249
280.0668 54.15588
280.5489 54.46843
281.0310 54.25723
281.5132 52.85316
281.9953 51.10185
282.4774 50.30032
282.9595 50.62383
283.4416 50.91998
283.9237 50.50748
284.4059 49.49423
284.8880 48.30923
285.3701 46.96814
285.8522 45.61444
286.3343 44.35942
286.8164 43.20067
287.2986 42.17090
287.7807 41.27635
288.2628 40.53062
288.7449 40.06609
289.2270 40.16232
289.7091 40.07449
290.1913 38.75072
290.6734 36.57928
291.1555 35.01270
291.6376 35.29822
292.1197 36.70813
292.6018 37.37593
293.0840 36.96901
293.5661 36.25681
294.0482 35.39690
294.5303 34.60336
295.0124 34.36737
295.4945 35.31422
295.9767 36.80104
296.4588 37.67015
296.9409 37.72945
297.4230 37.64920
297.9051 37.84077
298.3872 38.09618
298.8694 38.14435
299.3515 37.85938
299.8336 37.43387
300.3157 37.14067
300.7978 37.00888
301.2799 36.73999
301.7621 36.05931
302.2442 35.25237
302.7263 34.59550
303.2084 34.17206
303.6905 33.75093
304.1726 33.05728
304.6548 32.08054
305.1369 31.08972
305.6190 30.15771
306.1011 29.19560
306.5832 28.00867
307.0653 26.60973
307.5475 25.47830
308.0296 25.19702
308.5117 25.67250
308.9938 25.78470
309.4759 25.11559
309.9580 24.42342
310.4402 24.33311
310.9223 24.67068
311.4044 24.81602
311.8865 24.30255
312.3686 23.28590
312.8507 22.36348
313.3329 21.45459
313.8150 20.82280
314.2971 20.86906
314.7792 21.21948
315.2613 21.17513
315.7434 20.32870
316.2256 18.95680
316.7077 17.58572
317.1898 16.12314
317.6719 14.88461
318.1540 14.04523
318.6361 13.47929
319.1183 13.12798
319.6004 13.02611
320.0825 12.94569
320.5646 12.64540
321.0467 12.14307
321.5288 11.30669
322.0110 9.398773
322.4931 7.574844
322.9752 7.002045
323.4573 7.894852
323.9394 8.883041
324.4215 8.602127
324.9037 7.082382
325.3858 5.589371
325.8679 4.097046
326.3500 2.978546
326.8321 2.666168
327.3142 3.032211
327.7964 3.315460
328.2785 2.881882
328.7606 1.899811
329.2427 1.197174
329.7248 0.9290470
330.2069 0.7589260
330.6891 0.3197480
331.1712 0.1864010
331.6533 0.2882390
332.1354 0.5575410
332.6175 1.773453
333.0996 2.110809
333.5818 1.343277
334.0639 0.4234920
334.5460 0.2610630
335.0281 0.7977910
335.5102 1.267151
335.9923 1.706467
336.4745 2.058777
336.9566 2.253448
337.4387 2.283615
337.9208 2.247772
338.4029 2.226059
338.8850 2.102737
339.3671 1.680161
339.8492 0.9136960
340.3314 0.2582240
340.8135 0.1604000
341.2956 0.5234830
341.7777 0.7168880
342.2598 0.5511320
342.7419 0.3005980
343.2241 0.2119450
343.7062 0.2571260
344.1883 0.2958370
344.6704 0.2044680
345.1525 6.9412000E-02
345.6346 8.1909001E-02
346.1168 0.2678220
346.5989 0.5478970
347.0810 1.093170
347.5631 1.676407
348.0452 1.818115
348.5273 0.9736480
349.0095 1.6022000E-02
349.4916 0.1580810
349.9737 1.429291
350.4558 2.372971
350.9379 2.207611
351.4200 1.343018
351.9022 0.3851930
352.3843 0.8426670
352.8664 1.593185
353.3485 0.9264220
353.8306 0.7485050
354.3127 1.746017
354.7949 1.416794
355.2770 0.5628050
355.7591 0.1629640
356.2412 0.1959690
356.7233 0.3467410
357.2054 0.5975340
357.6876 0.8672330
358.1697 1.023178
358.6518 1.043350
359.1339 0.9849850
359.6160 0.8402250
360.0981 0.6417390
360.5803 0.5605160
361.0624 0.6990050
361.5445 0.9000240
362.0266 1.068222
362.5087 1.195831
362.9908 1.237839
363.4730 1.151443
363.9551 0.9674990
364.4372 0.7954250
364.9193 0.6522370
365.4014 0.4926450
365.8835 0.2386930
366.3657 3.9062999E-02
366.8478 0.1509860
367.3299 2.7500000E-04
367.8120 0.1926120
368.2941 3.4393001E-02
368.7762 0.5713040
369.2584 1.068741
369.7405 1.342667
370.2226 1.498001
370.7047 1.561035
371.1868 1.557297
371.6689 1.682693
372.1511 2.164902
372.6332 3.024811
373.1153 3.591415
373.5974 3.763824
374.0795 3.781143
374.5616 3.733658
375.0438 3.624298
375.5259 3.368027
376.0080 2.869385
376.4901 2.311111
376.9722 2.367981
377.4543 3.669083
377.9365 4.760818
378.4186 5.415146
378.9007 5.824768
379.3828 6.198380
379.8649 6.593109
380.3470 6.908508
380.8292 6.951065
381.3113 6.429382
381.7934 6.562744
382.2755 8.040161
382.7576 9.487167
383.2397 9.961761
383.7219 9.643951
384.2040 9.365509
384.6861 9.805481
385.1682 10.90555
385.6503 11.71823
386.1324 12.02081
386.6146 12.26388
387.0967 12.36470
387.5788 12.49933
388.0609 12.93521
388.5430 13.78252
389.0251 14.80519
389.5073 15.55151
389.9894 15.95912
390.4715 16.23329
390.9536 16.12483
391.4357 16.10234
391.9178 16.57640
392.4000 17.49574
392.8821 18.39702
393.3642 18.81708
393.8463 18.74075
394.3284 18.73830
394.8105 19.04491
395.2927 19.17487
395.7748 18.91110
396.2569 18.37909
396.7390 17.74509
397.2211 17.03856
397.7032 16.46602
398.1854 16.57921
398.6675 17.69623
399.1496 18.36176
399.6317 17.71077
400.1138 16.78046
400.5959 16.32004
401.0781 16.44695
401.5602 16.81012
402.0423 17.17529
402.5244 17.54211
403.0065 17.80614
403.4886 17.86064
403.9708 17.91385
404.4529 18.20885
404.9350 18.61267
405.4171 18.78194
405.8992 18.34480
406.3813 17.80730
406.8635 17.97176
407.3456 18.84369
407.8277 19.59949
408.3098 19.94382
408.7919 20.00101
409.2740 19.89702
409.7562 19.54240
410.2383 19.29648
410.7204 19.32684
411.2025 19.56981
411.6846 19.81604
412.1667 20.04573
412.6489 20.40154
413.1310 21.00842
413.6131 21.82947
414.0952 22.75446
414.5773 24.15120
415.0594 25.37164
415.5416 25.58643
416.0237 24.89005
416.5058 24.30525
416.9879 24.51836
417.4700 25.39809
417.9521 26.18695
418.4343 26.78745
418.9164 27.40096
419.3985 28.10176
419.8806 28.84406
420.3627 29.52176
420.8448 30.10933
421.3270 30.74043
421.8091 31.61171
422.2912 32.78371
422.7733 34.03934
423.2554 35.84557
423.7375 37.33461
424.2197 37.58351
424.7018 36.95346
425.1839 36.69727
425.6660 37.78914
426.1481 39.99600
426.6302 41.62115
427.1124 42.03500
427.5945 42.54550
428.0766 43.18088
428.5587 44.04253
429.0408 45.38086
429.5229 47.22102
430.0051 49.10210
430.4872 50.35875
430.9693 50.86942
431.4514 51.22356
431.9335 50.95251
432.4156 50.96463
432.8978 51.79385
433.3799 53.22148
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434.3441 55.79272
434.8262 56.68202
435.3083 57.58231
435.7905 58.45428
436.2726 59.42184
436.7547 60.59348
437.2368 61.85219
437.7189 63.13315
438.2010 64.43236
438.6832 65.63696
439.1653 66.55623
439.6474 67.26228
440.1295 68.17178
440.6116 69.41647
441.0938 70.73286
441.5759 71.80420
442.0580 72.73705
442.5401 73.89680
443.0222 75.53603
443.5043 77.33728
443.9865 79.06818
444.4686 80.70941
444.9507 82.10722
445.4328 83.03029
445.9149 83.83081
446.3970 85.36595
446.8792 87.84941
447.3613 90.28120
447.8434 92.43314
448.3255 94.36853
448.8076 96.05708
449.2897 97.52951
449.7719 99.10886
450.2540 101.1296
450.7361 103.6280
451.2182 105.9908
451.7003 108.3647
452.1824 110.4721
452.6646 112.0399
453.1467 113.3217
453.6288 114.7216
454.1109 116.4202
454.5930 118.2854
455.0751 120.0798
455.5573 121.7754
456.0394 123.5294
456.5215 125.2351
457.0036 126.9767
457.4857 128.9616
457.9678 131.1047
458.4500 133.0934
458.9321 134.6420
459.4142 135.8217
459.8963 137.1664
460.3784 138.9694
460.8605 140.5507
461.3427 141.5133
461.8248 142.2169
462.3069 143.1100
462.7890 144.3241
463.2711 145.4844
463.7532 146.1331
464.2354 146.3036
464.7175 146.4708
465.1996 146.6591
465.6817 146.8707
466.1638 147.1809
466.6459 147.5099
467.1281 147.6615
467.6102 147.5573
468.0923 147.3109
468.5744 147.1132
469.0565 146.9005
469.5386 146.2522
470.0208 144.9410
470.5029 143.1896
470.9850 141.3803
471.4671 139.5319
471.9492 137.5482
472.4313 135.4561
472.9135 133.2026
473.3956 130.6605
473.8777 127.8351
474.3598 124.8837
474.8419 121.9990
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