#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:40:40 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1218 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000631.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_1000631
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        R050462
_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            R050462.rod
_rod_data_source.block           3500000
_rod_database.code               1000631
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
144.4055 0.0000000E+00
144.8876 3.5950001E-02
145.3697 0.3438110
145.8518 0.7890170
146.3340 1.208527
146.8161 1.614014
147.2982 1.980148
147.7803 2.303986
148.2624 2.591965
148.7445 2.845123
149.2267 3.001984
149.7088 3.376740
150.1909 3.951752
150.6730 4.683945
151.1551 5.616379
151.6372 6.724457
152.1194 7.878555
152.6015 8.963913
153.0836 9.934464
153.5657 10.76616
154.0478 11.26401
154.5299 11.66652
155.0121 12.21248
155.4942 12.96402
155.9763 13.83842
156.4584 14.76363
156.9405 15.76064
157.4227 16.64574
157.9048 17.49768
158.3869 18.19861
158.8690 18.49506
159.3511 18.29950
159.8332 17.92523
160.3154 17.41260
160.7975 16.16258
161.2796 14.75647
161.7617 13.56387
162.2438 12.58835
162.7259 11.73647
163.2081 11.13776
163.6902 10.72144
164.1723 10.28346
164.6544 9.798904
165.1365 9.277161
165.6186 8.693161
166.1008 8.013596
166.5829 7.437805
167.0650 7.165009
167.5471 6.899338
168.0292 6.426529
168.5113 5.700928
168.9935 4.883652
169.4756 4.268951
169.9577 4.066971
170.4398 3.653244
170.9219 2.753555
171.4040 1.782074
171.8862 1.093140
172.3683 0.8152310
172.8504 0.8089600
173.3325 0.7456820
173.8146 0.6930080
174.2967 0.4797210
174.7789 0.1440430
175.2610 0.8516850
175.7431 1.223221
176.2252 1.061264
176.7073 0.5370790
177.1894 0.2137450
177.6716 0.1286930
178.1537 0.1652070
178.6358 0.4288790
179.1179 0.7962800
179.6000 1.051315
180.0821 1.105927
180.5643 0.9427640
181.0464 0.4968110
181.5285 0.5751040
182.0106 1.401291
182.4927 1.325836
182.9749 0.5542910
183.4570 3.8437001E-02
183.9391 0.3466190
184.4212 1.148743
184.9033 1.663834
185.3854 1.781189
185.8676 1.776718
186.3497 1.884216
186.8318 2.108902
187.3139 2.264160
187.7960 2.150101
188.2781 1.975113
188.7603 1.999588
189.2424 2.341522
189.7245 2.739822
190.2066 2.830643
190.6887 2.532364
191.1708 2.215866
191.6530 1.851013
192.1351 1.599976
192.6172 1.654877
193.0993 2.108749
193.5814 2.795944
194.0635 3.385788
194.5457 3.823639
195.0278 4.266525
195.5099 4.737625
195.9920 5.233047
196.4741 5.746658
196.9562 6.275253
197.4384 6.824554
197.9205 7.419754
198.4026 8.098434
198.8847 8.772552
199.3668 9.420319
199.8489 10.06075
200.3311 10.70930
200.8132 11.37312
201.2953 12.06070
201.7774 12.79768
202.2595 13.53345
202.7416 14.38104
203.2238 15.54346
203.7059 16.78937
204.1880 17.79543
204.6701 18.37479
205.1522 18.62344
205.6344 18.96382
206.1165 19.42085
206.5986 19.93233
207.0807 20.63039
207.5628 21.36740
208.0449 21.83354
208.5271 21.82538
209.0092 21.48769
209.4913 21.41986
209.9734 21.77167
210.4555 22.14732
210.9376 22.44225
211.4198 22.65797
211.9019 22.78000
212.3840 22.75656
212.8661 22.67337
213.3482 22.78142
213.8303 23.24915
214.3125 23.62900
214.7946 23.59438
215.2767 23.21620
215.7588 22.87488
216.2409 22.72710
216.7230 22.73175
217.2052 22.81592
217.6873 23.08185
218.1694 23.19942
218.6515 22.78896
219.1336 21.87396
219.6157 21.13115
220.0979 21.04478
220.5800 21.10432
221.0621 20.68575
221.5442 19.62286
222.0263 18.49225
222.5084 17.89046
222.9906 17.86121
223.4727 17.85672
223.9548 17.80132
224.4369 17.64600
224.9190 17.33044
225.4011 16.83673
225.8833 16.25146
226.3654 15.69196
226.8475 15.19456
227.3296 14.55396
227.8117 13.49622
228.2938 12.42848
228.7760 11.62901
229.2581 11.14705
229.7402 10.82065
230.2223 10.43970
230.7044 9.976898
231.1866 9.543182
231.6687 9.107025
232.1508 8.731094
232.6329 8.446976
233.1150 8.235779
233.5971 8.086014
234.0793 8.022827
234.5614 8.176300
235.0435 8.142090
235.5256 7.618179
236.0077 7.118759
236.4898 7.004379
236.9720 7.306137
237.4541 7.759094
237.9362 7.981461
238.4183 7.758240
238.9004 7.904007
239.3825 8.639938
239.8647 9.483398
240.3468 10.15468
240.8289 10.61226
241.3110 10.97452
241.7931 11.40031
242.2752 11.94701
242.7574 12.36981
243.2395 12.60219
243.7216 12.77946
244.2037 13.02115
244.6858 13.32271
245.1679 13.55333
245.6501 13.55177
246.1322 13.23358
246.6143 13.01089
247.0964 13.00128
247.5785 12.98787
248.0606 12.89952
248.5428 12.69868
249.0249 12.26192
249.5070 11.41666
249.9891 10.06708
250.4712 8.985779
250.9533 8.357071
251.4355 7.834625
251.9176 7.149170
252.3997 6.298843
252.8818 5.519730
253.3639 5.036392
253.8460 4.861511
254.3282 4.621307
254.8103 4.133362
255.2924 3.723465
255.7745 3.676727
256.2566 3.971024
256.7387 4.317383
257.2209 4.533997
257.7030 4.619766
258.1851 4.667343
258.6672 4.542511
259.1493 4.486862
259.6314 4.728851
260.1136 5.237640
260.5957 5.727173
261.0778 6.043854
261.5599 6.202866
262.0420 6.319412
262.5241 6.390472
263.0063 6.422760
263.4884 6.272034
263.9705 5.992126
264.4526 6.120529
264.9347 7.224030
265.4168 8.687027
265.8990 9.314636
266.3811 8.806732
266.8632 8.097610
267.3453 7.898209
267.8275 8.135284
268.3096 8.207169
268.7917 7.792831
269.2738 7.215744
269.7559 6.852814
270.2380 6.687027
270.7202 6.738159
271.2023 7.126572
271.6844 7.796112
272.1665 8.354889
272.6486 8.632385
273.1307 8.866699
273.6129 9.356491
274.0950 10.09477
274.5771 10.69998
275.0592 10.85986
275.5413 10.65254
276.0234 10.40471
276.5056 9.999481
276.9877 9.831818
277.4698 10.23883
277.9519 11.13528
278.4340 12.09433
278.9161 12.97757
279.3983 13.73227
279.8804 14.11462
280.3625 13.89030
280.8446 13.60236
281.3267 13.62984
281.8088 13.85899
282.2910 14.01894
282.7731 13.88634
283.2552 13.57681
283.7373 13.53166
284.2194 13.95192
284.7015 14.20673
285.1837 13.92455
285.6658 13.36136
286.1479 12.89694
286.6300 12.80365
287.1121 12.84932
287.5942 12.50552
288.0764 11.65933
288.5585 10.79303
289.0406 10.08740
289.5227 9.454987
290.0048 8.804718
290.4869 8.087845
290.9691 7.375763
291.4512 6.774323
291.9333 6.282532
292.4154 5.915894
292.8975 5.857498
293.3796 5.821030
293.8618 5.534286
294.3439 4.929138
294.8260 4.275879
295.3081 3.988724
295.7902 4.188934
296.2723 4.180328
296.7545 3.601120
297.2366 2.951157
297.7187 2.521179
298.2008 2.330551
298.6829 2.194473
299.1650 1.886948
299.6472 1.369431
300.1293 1.030838
300.6114 1.136200
301.0935 1.212418
301.5756 0.9385990
302.0577 0.4200130
302.5399 4.0603999E-02
303.0220 0.2087100
303.5041 0.8880000
303.9862 1.228821
304.4683 0.9238890
304.9504 0.6176910
305.4326 0.5588380
305.9147 0.6677400
306.3968 0.7906800
306.8789 0.8546600
307.3610 0.8509060
307.8431 0.7187650
308.3253 0.3131710
308.8074 1.3596000E-02
309.2895 7.8247003E-02
309.7716 2.2263000E-02
310.2537 0.1418910
310.7358 0.4121860
311.2180 0.7065580
311.7001 0.8212130
312.1822 0.6472320
312.6643 0.5324400
313.1464 0.6310120
313.6285 0.7558140
314.1107 0.6970210
314.5928 0.4080660
315.0749 0.1232300
315.5570 0.2465210
316.0392 0.9520110
316.5213 1.424454
317.0034 1.322815
317.4855 1.167191
317.9676 1.259781
318.4497 1.609192
318.9319 2.008423
319.4140 2.293884
319.8961 2.475555
320.3782 2.444336
320.8603 1.771744
321.3424 1.295578
321.8246 1.531723
322.3067 2.244873
322.7888 2.823151
323.2709 2.766846
323.7530 2.179443
324.2351 1.859055
324.7173 2.152985
325.1994 2.218521
325.6815 1.566772
326.1636 0.6109310
326.6457 6.6895001E-02
327.1278 0.1575320
327.6100 0.1320500
328.0921 0.3210450
328.5742 0.4064030
329.0563 0.3860930
329.5384 0.2053680
330.0205 3.6835000E-02
330.5027 0.2984770
330.9848 0.5670620
331.4669 0.7454220
331.9490 0.6282960
332.4311 0.1021880
332.9132 0.2213590
333.3954 0.1412960
333.8775 8.9890003E-02
334.3596 0.3995360
334.8417 0.7569730
335.3238 1.095230
335.8059 1.375275
336.2881 1.598724
336.7702 1.688629
337.2523 1.590637
337.7344 1.402344
338.2165 1.095306
338.6986 0.7361600
339.1808 0.4700780
339.6629 0.4166560
340.1450 0.5172270
340.6271 0.5644840
341.1092 0.5911100
341.5913 0.4927520
342.0735 3.3721998E-02
342.5556 0.4905090
343.0377 0.6563570
343.5198 0.2276150
344.0019 0.3793030
344.4840 0.4244080
344.9662 0.2509000
345.4483 0.7878420
345.9304 0.7625890
346.4125 0.5955660
346.8946 0.5889590
347.3767 0.7901920
347.8589 0.9986420
348.3410 0.9701230
348.8231 0.7136540
349.3052 0.6143800
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350.2694 1.101563
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351.2337 1.283356
351.7158 1.331329
352.1979 1.511063
352.6800 1.756912
353.1621 1.823196
353.6443 1.620209
354.1264 1.434143
354.6085 1.465714
355.0906 1.617508
355.5727 1.745438
356.0548 1.802704
356.5370 1.816422
357.0191 1.810760
357.5012 1.783020
357.9833 1.770248
358.4654 1.760391
358.9475 1.795303
359.4297 1.936829
359.9118 2.210114
360.3939 2.498276
360.8760 2.757156
361.3581 2.970856
361.8402 3.025009
362.3224 2.773117
362.8045 2.544357
363.2866 2.724258
363.7687 3.269211
364.2508 3.816818
364.7329 4.308075
365.2151 4.687988
365.6972 4.849167
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366.6614 4.547989
367.1436 4.089020
367.6257 3.553696
368.1078 3.426041
368.5899 4.144363
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371.0005 5.266083
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375.3395 4.995911
375.8217 5.227371
376.3038 5.755829
376.7859 6.065460
377.2680 5.870300
377.7501 5.597824
378.2322 5.677338
378.7144 6.094238
379.1965 6.458237
379.6786 6.449539
380.1607 6.113617
380.6428 6.000809
381.1249 6.216293
381.6071 6.501297
382.0892 6.824081
382.5713 7.146774
383.0534 7.405670
383.5355 7.575165
384.0176 7.668625
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386.4282 7.297882
386.9103 7.345627
387.3925 7.600677
387.8746 8.027863
388.3567 8.653030
388.8388 9.581970
389.3209 9.910248
389.8030 9.202621
390.2852 8.505859
390.7673 8.069565
391.2494 7.915726
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392.6957 9.541000
393.1779 9.831131
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395.1063 8.287140
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397.9990 8.694107
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411.0162 4.014420
411.4983 4.702118
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414.3910 4.729752
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428.3724 12.23587
428.8545 12.88344
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429.8188 14.71028
430.3009 15.33656
430.7830 14.90503
431.2651 14.87009
431.7472 15.64571
432.2293 16.87321
432.7115 18.20480
433.1936 19.49588
433.6757 20.61786
434.1578 21.28453
434.6399 21.32747
435.1220 21.50169
435.6042 21.86101
436.0863 22.36270
436.5684 23.13937
437.0505 24.07114
437.5326 24.80275
438.0147 24.96196
438.4969 24.76816
438.9790 25.06320
439.4611 26.06516
439.9432 26.99150
440.4253 27.51964
440.9074 27.80913
441.3896 28.00827
441.8717 28.14320
442.3538 28.17429
442.8359 28.01762
443.3180 27.71555
443.8001 27.53851
444.2823 27.63181
444.7644 27.70418
445.2465 27.41901
445.7286 26.82639
446.2107 26.17464
446.6928 25.47598
447.1750 24.79987
447.6571 24.17175
448.1392 23.60689
448.6213 23.26334
449.1034 23.35107
449.5855 23.61168
450.0677 23.26140
450.5498 22.03596
451.0319 20.86435
451.5140 19.82930
451.9961 19.05695
452.4782 18.85429
452.9604 19.21948
453.4425 19.61194
453.9246 19.47241
454.4067 18.75079
454.8888 17.99451
455.3709 16.91028
455.8531 16.12630
456.3352 16.12038
456.8173 16.50497
457.2994 16.58749
457.7815 16.04742
458.2636 15.22527
458.7458 14.72464
459.2279 14.65247
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