#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:41:42 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1234 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000646.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_1000646
loop_
_publ_author_name
'Wildner, M.'
'Giester, G.'
'Lengauer, C. L.'
'McCammon, C. A.'
_publ_section_title
;
 Structure and crystal chemistry of vivianite-type compounds: Crystal
 structures of erythrite and annabergite with a Mossbauer study of
 erythrite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              187
_journal_page_last               192
_journal_volume                  8
_journal_year                    1996
_chemical_compound_source        R060564
_chemical_formula_sum            'As2 Co2.01 Fe0.74 H16 Ni0.25 O16'
_chemical_name_mineral           Erythrite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.98
_cell_angle_gamma                90
_cell_length_a                   10.251
_cell_length_b                   13.447
_cell_length_c                   4.764
_cell_volume                     634.377
_exptl_crystal_density_diffrn    3.122
_cod_original_cell_volume        634.378
_cod_original_formula_sum        'Co2.01 Fe.74 Ni.25 As2 O16 H16'
_cod_database_code               9005271
_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            R060564.rod
_rod_data_source.block           3500000
_rod_database.code               1000646
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 9005271 COD http://www.crystallography.net/cod/9005271.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
93.48840 0.0000000E+00
93.97052 7.039978
94.45264 6.800903
94.93475 4.753998
95.41687 3.281250
95.89898 4.397797
96.38110 5.647064
96.86321 6.021576
97.34533 4.819458
97.82745 1.476929
98.30956 0.2831730
98.79168 0.1268920
99.27380 1.234375
99.75591 2.136932
100.2380 2.752167
100.7201 3.370758
101.2023 4.684174
101.6844 6.649353
102.1665 7.754822
102.6486 7.243805
103.1307 5.784851
103.6128 4.617767
104.0950 3.664124
104.5771 3.258545
105.0592 3.569489
105.5413 4.167145
106.0234 4.794952
106.5055 5.565369
106.9877 6.561584
107.4698 8.102051
107.9519 11.07980
108.4340 13.44620
108.9161 14.73126
109.3982 14.89450
109.8804 14.15570
110.3625 11.89352
110.8446 7.328522
111.3267 5.013580
111.8088 5.617645
112.2909 7.053894
112.7731 9.322479
113.2552 12.24164
113.7373 15.79178
114.2194 20.59181
114.7015 26.20996
115.1836 31.55275
115.6658 36.25743
116.1479 40.48590
116.6300 44.35863
117.1121 48.31068
117.5942 52.46494
118.0763 56.99840
118.5584 61.64316
119.0406 67.06589
119.5227 74.16800
120.0048 82.25771
120.4869 89.70795
120.9690 96.31552
121.4511 101.2377
121.9333 103.7921
122.4154 104.3080
122.8975 101.9626
123.3796 95.13174
123.8617 83.36661
124.3438 71.15543
124.8260 60.12167
125.3081 49.91403
125.7902 40.16321
126.2723 30.60532
126.7544 21.74979
127.2365 14.97446
127.7187 11.05739
128.2008 8.117859
128.6829 5.477173
129.1650 3.259995
129.6471 1.738159
130.1292 1.185211
130.6114 0.3323940
131.0935 0.2823652
131.5756 0.2696840
132.0577 0.7793120
132.5398 1.433243
133.0219 1.815720
133.5041 2.290680
133.9862 3.245392
134.4683 4.869751
134.9504 5.863678
135.4325 6.202530
135.9146 6.101318
136.3968 5.561478
136.8789 4.644699
137.3610 3.556763
137.8431 2.545914
138.3252 1.664444
138.8073 0.4711910
139.2895 1.161621
139.7716 3.048996
140.2537 5.224167
140.7358 7.847107
141.2179 10.10527
141.7000 10.69067
142.1821 9.787140
142.6643 8.659409
143.1464 7.728210
143.6285 6.957855
144.1106 6.197693
144.5927 5.271606
145.0748 4.506454
145.5570 4.072693
146.0391 3.965942
146.5212 4.249039
147.0033 5.181366
147.4854 6.864014
147.9675 8.210556
148.4497 8.397537
148.9318 8.582001
149.4139 9.438736
149.8960 11.09747
150.3781 13.18130
150.8602 15.05319
151.3424 17.74318
151.8245 21.05984
152.3066 25.00722
152.7887 29.52281
153.2708 34.60515
153.7529 40.24165
154.2351 46.39334
154.7172 52.93069
155.1993 59.48657
155.6814 66.99828
156.1635 75.93945
156.6456 85.74319
157.1278 95.77225
157.6099 105.7449
158.0920 115.5829
158.5741 124.9044
159.0562 135.5893
159.5383 143.8674
160.0205 149.3640
160.5026 151.7666
160.9847 150.1179
161.4668 143.3919
161.9489 132.2516
162.4310 120.9014
162.9131 108.5064
163.3953 96.74864
163.8774 86.54651
164.3595 77.85239
164.8416 70.47150
165.3237 64.69508
165.8058 60.19305
166.2880 55.98727
166.7701 51.94237
167.2522 48.13728
167.7343 44.71416
168.2164 41.70412
168.6985 38.84969
169.1807 36.05237
169.6628 33.37492
170.1449 30.89008
170.6270 28.68597
171.1091 26.66666
171.5912 24.62622
172.0734 22.54382
172.5555 20.48280
173.0376 18.25490
173.5197 16.08163
174.0018 14.29575
174.4839 13.17708
174.9661 12.60851
175.4482 11.87152
175.9303 10.69147
176.4124 9.639252
176.8945 8.922073
177.3766 8.432587
177.8588 7.964478
178.3409 7.335342
178.8230 6.540161
179.3051 6.106796
179.7872 6.292603
180.2693 6.581589
180.7515 6.865952
181.2336 7.132599
181.7157 7.405518
182.1978 7.709564
182.6799 8.052963
183.1620 8.312576
183.6441 8.181396
184.1263 8.202194
184.6084 8.696198
185.0905 9.620667
185.5726 10.72537
186.0547 11.77029
186.5368 12.74332
187.0190 13.77023
187.5011 15.22032
187.9832 16.48828
188.4653 17.10695
188.9474 17.00999
189.4296 16.49644
189.9117 15.80664
190.3938 14.96761
190.8759 14.10416
191.3580 13.17249
191.8401 12.21185
192.3223 11.28908
192.8044 10.48012
193.2865 9.658447
193.7686 8.498505
194.2507 7.183792
194.7328 6.340225
195.2150 6.361649
195.6971 6.950439
196.1792 7.477036
196.6613 7.777252
197.1434 8.346802
197.6255 9.506653
198.1077 11.14987
198.5898 13.05731
199.0719 15.03716
199.5540 17.15799
200.0361 19.74803
200.5182 22.93228
201.0004 26.49806
201.4825 30.11751
201.9646 33.92836
202.4467 38.23657
202.9288 43.36252
203.4109 49.27443
203.8930 55.26189
204.3752 61.52838
204.8573 67.63293
205.3394 73.55962
205.8215 79.18703
206.3036 84.32407
206.7857 88.78522
207.2679 92.56479
207.7500 95.88148
208.2321 98.92570
208.7142 101.2922
209.1963 102.5658
209.6784 102.9690
210.1606 103.0369
210.6427 103.1968
211.1248 103.4348
211.6069 103.9242
212.0890 104.6160
212.5711 105.5318
213.0533 106.7195
213.5354 108.1523
214.0175 109.7373
214.4996 111.3494
214.9817 112.9071
215.4638 115.1946
215.9460 118.6581
216.4281 122.2825
216.9102 125.4768
217.3923 128.3042
217.8744 131.3624
218.3565 135.2843
218.8387 140.2410
219.3208 144.2929
219.8029 147.2525
220.2850 149.6080
220.7671 151.5630
221.2492 153.1636
221.7314 154.4667
222.2135 155.4754
222.6956 156.1597
223.1777 156.8629
223.6598 158.1040
224.1419 158.9954
224.6240 158.8642
225.1062 157.6845
225.5883 155.8735
226.0704 153.8824
226.5525 151.5219
227.0346 147.9079
227.5167 142.2213
227.9989 135.7218
228.4810 129.5969
228.9631 123.9262
229.4452 118.1799
229.9273 111.9046
230.4094 105.2881
230.8916 98.81168
231.3737 92.55434
231.8558 86.49637
232.3379 80.62379
232.8200 74.94069
233.3021 69.43210
233.7843 63.83466
234.2664 58.44235
234.7485 53.79237
235.2306 50.19380
235.7127 47.25316
236.1948 44.33758
236.6770 41.29946
237.1591 38.84418
237.6412 37.59858
238.1233 37.05414
238.6054 36.72394
239.0875 36.44370
239.5697 36.33754
240.0518 36.61113
240.5339 37.30412
241.0160 38.26923
241.4981 39.40741
241.9802 40.78954
242.4624 42.56817
242.9445 44.84389
243.4266 47.37569
243.9087 49.73584
244.3908 51.82483
244.8729 54.00595
245.3550 56.37161
245.8372 58.86157
246.3193 61.48297
246.8014 64.25182
247.2835 67.01060
247.7656 69.59631
248.2477 72.16629
248.7299 74.10686
249.2120 75.62906
249.6941 76.40237
250.1762 76.15790
250.6583 74.81383
251.1404 72.46877
251.6226 69.09918
252.1047 64.20695
252.5868 59.41154
253.0689 54.80380
253.5510 50.38182
254.0331 46.07231
254.5153 41.88326
254.9974 37.90189
255.4795 34.20406
255.9616 30.73185
256.4437 27.76712
256.9258 25.34596
257.4080 23.31645
257.8901 21.55637
258.3722 20.03227
258.8543 18.78476
259.3364 17.90001
259.8185 17.50955
260.3007 17.17212
260.7828 16.80483
261.2649 16.52753
261.7470 16.39425
262.2291 16.41746
262.7112 16.60654
263.1934 16.98289
263.6755 17.59439
264.1576 18.23562
264.6397 19.19055
265.1218 19.93871
265.6039 20.05023
266.0861 19.60733
266.5682 19.08475
267.0503 18.95569
267.5324 19.30334
268.0145 19.53633
268.4966 19.41966
268.9788 19.42294
269.4609 19.90295
269.9430 20.75420
270.4251 21.55190
270.9072 21.92953
271.3893 21.86743
271.8715 21.97379
272.3536 22.38706
272.8357 22.83453
273.3178 22.98723
273.7999 23.02705
274.2820 23.49164
274.7642 24.78833
275.2463 26.83338
275.7284 28.73226
276.2105 30.40365
276.6926 32.07734
277.1747 33.74719
277.6568 35.49042
278.1389 37.46208
278.6211 39.75775
279.1032 42.30802
279.5853 44.81926
280.0674 47.35219
280.5495 49.81590
281.0316 52.19473
281.5138 54.48367
281.9959 56.69900
282.4780 58.85616
282.9601 60.88605
283.4422 62.55020
283.9243 63.77612
284.4065 64.86791
284.8886 66.03355
285.3707 67.07744
285.8528 67.71316
286.3349 67.84226
286.8170 67.53919
287.2992 66.85578
287.7813 65.72028
288.2634 64.52232
288.7455 63.54012
289.2276 62.44397
289.7097 60.74055
290.1919 58.30128
290.6740 55.63014
291.1561 53.36589
291.6382 51.61455
292.1203 49.46443
292.6024 46.45195
293.0846 43.21111
293.5667 40.37746
294.0488 38.01797
294.5309 35.80953
295.0130 33.44250
295.4951 30.91854
295.9773 28.56998
296.4594 26.45753
296.9415 24.48783
297.4236 22.63874
297.9057 20.90051
298.3878 19.14133
298.8700 17.25169
299.3521 15.26199
299.8342 13.36489
300.3163 11.33170
300.7984 9.608345
301.2805 8.636429
301.7627 8.268486
302.2448 7.797653
302.7269 6.824280
303.2090 5.508781
303.6911 4.338181
304.1732 3.262558
304.6554 2.373672
305.1375 1.751617
305.6196 1.349731
306.1017 1.086349
306.5838 0.9858170
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308.9944 1.216423
309.4765 1.500031
309.9586 1.784721
310.4408 2.108917
310.9229 2.420303
311.4050 2.677658
311.8871 2.901001
312.3692 2.917374
312.8513 2.482323
313.3335 1.919052
313.8156 1.666183
314.2977 1.797981
314.7798 1.948006
315.2619 1.741776
315.7440 1.204552
316.2262 0.7949140
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317.1904 0.6501460
317.6725 0.3815230
318.1546 0.6760490
318.6367 0.6870960
319.1188 1.343491
319.6010 2.045105
320.0831 2.684761
320.5652 3.271477
321.0473 3.793106
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322.0115 4.616432
322.4937 4.935310
322.9758 5.204384
323.4579 5.416267
323.9400 5.557373
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327.7969 3.252251
328.2791 3.196815
328.7612 2.890694
329.2433 2.000977
329.7254 0.9017790
330.2075 1.9881999E-02
330.6896 0.5715410
331.1718 1.033234
331.6539 1.550667
332.1360 2.126503
332.6181 2.460175
333.1002 2.263985
333.5823 2.030701
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334.5466 2.778679
335.0287 3.229164
335.5108 3.208664
335.9929 2.781128
336.4750 2.482994
336.9572 2.328583
337.4393 2.268555
337.9214 2.389847
338.4035 2.594383
338.8856 2.646622
339.3677 2.431984
339.8499 2.014137
340.3320 1.542717
340.8141 0.9770510
341.2962 0.4411090
341.7783 4.1161001E-02
342.2604 0.4819560
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343.2247 1.082382
343.7068 1.418823
344.1889 2.159019
344.6710 3.573067
345.1531 4.577698
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346.5995 5.119179
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347.5637 5.994232
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349.4922 9.246315
349.9743 9.623840
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351.9028 11.58911
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368.7768 14.65212
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369.7411 15.93648
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373.5980 17.95203
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374.5622 17.09489
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385.6509 14.43259
386.1330 14.47757
386.6151 14.62730
387.0973 14.90102
387.5794 15.19240
388.0615 15.44509
388.5436 15.64436
389.0257 15.77683
389.5078 15.85756
389.9900 15.82050
390.4721 15.54378
390.9542 15.10069
391.4363 14.82645
391.9184 14.85618
392.4005 14.98992
392.8827 15.01657
393.3648 14.97458
393.8469 14.84773
394.3290 14.53651
394.8111 14.13749
395.2932 13.79392
395.7754 13.51141
396.2575 13.31072
396.7396 13.29646
397.2217 13.45010
397.7038 13.40975
398.1859 13.00383
398.6681 12.54846
399.1501 12.19093
399.6323 11.94049
400.1144 11.83421
400.5965 11.91251
401.0786 12.08732
401.5607 12.11063
402.0428 11.85895
402.5250 11.69493
403.0071 11.81146
403.4892 11.98324
403.9713 11.91959
404.4534 11.56561
404.9355 11.12537
405.4177 10.83230
405.8998 10.71698
406.3819 10.61765
406.8640 10.54247
407.3461 10.47421
407.8282 10.43348
408.3104 10.39357
408.7925 10.30860
409.2746 10.15462
409.7567 9.916466
410.2388 9.514511
410.7209 8.630653
411.2031 8.003662
411.6852 7.874809
412.1673 7.924881
412.6494 7.862663
413.1315 7.607872
413.6136 7.251999
414.0958 6.881554
414.5779 6.442329
415.0600 6.202522
415.5421 6.402641
416.0242 6.584427
416.5063 6.479187
416.9885 6.207512
417.4706 6.089912
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