#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:41:30 +0300 (Thu, 07 Jun 2018) $
#$Revision: 925 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000398.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_1000398
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 other
_raman_measurement_device.excitation_laser_wavelength 532
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 15
_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               1000398
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
145.0049 0.0000000E+00
145.4870 1.494690
145.9691 0.2854000
146.4512 0.9886470
146.9333 2.386719
147.4155 3.309753
147.8976 3.882874
148.3797 5.515198
148.8618 8.630493
149.3439 12.39081
149.8260 16.27771
150.3082 19.94214
150.7903 24.17188
151.2724 28.62793
151.7545 33.21210
152.2366 39.75665
152.7188 49.33344
153.2009 60.34241
153.6830 71.41779
154.1651 82.18042
154.6472 93.58997
155.1293 105.4583
155.6115 117.6125
156.0936 130.2171
156.5757 144.7203
157.0578 159.2864
157.5399 171.6977
158.0220 183.2173
158.5042 191.1467
158.9863 194.4706
159.4684 193.1271
159.9505 187.7781
160.4326 176.0240
160.9147 160.8685
161.3969 146.7661
161.8790 134.8608
162.3611 125.3848
162.8432 117.8743
163.3253 113.4255
163.8074 110.9011
164.2896 108.7742
164.7717 106.5815
165.2538 102.8635
165.7359 97.55719
166.2180 92.27148
166.7001 87.72443
167.1823 84.59705
167.6644 81.02350
168.1465 75.48480
168.6286 68.49359
169.1107 61.50031
169.5928 54.97412
170.0750 48.99902
170.5571 43.58582
171.0392 38.85571
171.5213 34.60413
172.0034 30.80200
172.4855 27.39038
172.9677 24.16852
173.4498 20.48328
173.9319 17.00751
174.4140 14.81604
174.8961 14.88287
175.3782 15.54919
175.8604 15.15643
176.3425 13.74951
176.8246 11.71344
177.3067 8.874146
177.7888 5.615601
178.2709 2.747620
178.7531 0.4611820
179.2352 1.313049
179.7173 2.407898
180.1994 2.858887
180.6815 3.491333
181.1636 5.537964
181.6458 8.445801
182.1279 10.51025
182.6100 10.97839
183.0921 10.35815
183.5742 9.783264
184.0563 9.307312
184.5385 8.259766
185.0206 5.824219
185.5027 2.169128
185.9848 1.776428
186.4669 5.959106
186.9490 10.16840
187.4312 13.88049
187.9133 16.96832
188.3954 19.87872
188.8775 23.53748
189.3596 27.73950
189.8417 30.65125
190.3239 31.14081
190.8060 29.63806
191.2881 28.00085
191.7702 26.10925
192.2523 24.60297
192.7344 24.43848
193.2166 25.62146
193.6987 27.15515
194.1808 28.40906
194.6629 29.50909
195.1450 32.03625
195.6271 36.17468
196.1093 41.26416
196.5914 46.13373
197.0735 50.67444
197.5556 56.28400
198.0377 63.70996
198.5198 73.02435
199.0020 82.67389
199.4841 92.65057
199.9662 102.9891
200.4483 113.6968
200.9304 124.6110
201.4125 136.8323
201.8947 151.1754
202.3768 167.8093
202.8589 184.4272
203.3410 201.3327
203.8231 218.0633
204.3052 233.7153
204.7874 248.5167
205.2695 261.6317
205.7516 272.8303
206.2337 282.1971
206.7158 289.0966
207.1979 293.4136
207.6801 295.3932
208.1622 295.2173
208.6443 292.4722
209.1264 288.8899
209.6085 285.0470
210.0906 280.7724
210.5728 276.8873
211.0549 273.0612
211.5370 269.9044
212.0191 269.0008
212.5012 270.7784
212.9833 273.7386
213.4655 277.2787
213.9476 281.5398
214.4297 286.0394
214.9118 291.0665
215.3939 296.1755
215.8760 300.4625
216.3581 303.9515
216.8403 306.4814
217.3224 308.0112
217.8045 308.7175
218.2866 307.8109
218.7687 304.9246
219.2508 300.5130
219.7330 295.7438
220.2151 290.2784
220.6972 285.0261
221.1793 280.6196
221.6614 277.5981
222.1435 273.7621
222.6257 268.8380
223.1078 263.1404
223.5899 257.4118
224.0720 251.7512
224.5541 245.8938
225.0362 239.7631
225.5184 233.9261
226.0005 226.4826
226.4826 216.7518
226.9647 205.5881
227.4468 194.9966
227.9289 185.1065
228.4111 175.7485
228.8932 167.0043
229.3753 159.5374
229.8574 151.0828
230.3395 140.8546
230.8216 129.8783
231.3038 120.8752
231.7859 114.6625
232.2680 109.3023
232.7501 103.8420
233.2322 97.62549
233.7143 92.77692
234.1965 89.38599
234.6786 87.31586
235.1607 86.18018
235.6428 86.10724
236.1249 86.75293
236.6070 87.98138
237.0892 89.86932
237.5713 91.91724
238.0534 93.64099
238.5355 95.66669
239.0176 99.66418
239.4997 106.6196
239.9819 114.1517
240.4640 120.9866
240.9461 125.7348
241.4282 133.6347
241.9103 146.6689
242.3924 162.2538
242.8746 174.1027
243.3567 180.7582
243.8388 185.9106
244.3209 190.8059
244.8030 195.0654
245.2851 200.0001
245.7673 205.8196
246.2494 212.2444
246.7315 219.2054
247.2136 229.3502
247.6957 235.8475
248.1778 235.6923
248.6600 227.1128
249.1421 217.0999
249.6242 205.1301
250.1063 191.9411
250.5884 178.8599
251.0705 165.6304
251.5527 152.8749
252.0348 141.0028
252.5169 130.1118
252.9990 119.2521
253.4811 107.8098
253.9632 96.66626
254.4454 87.52222
254.9275 80.55731
255.4096 75.11371
255.8917 71.11475
256.3738 68.79681
256.8560 66.89917
257.3381 65.09473
257.8202 63.96924
258.3023 64.61639
258.7844 67.85553
259.2665 71.06952
259.7487 73.41107
260.2308 74.70898
260.7129 76.31836
261.1950 78.53754
261.6771 80.73468
262.1592 82.11938
262.6414 82.74689
263.1235 82.32208
263.6056 80.24597
264.0877 76.26703
264.5698 74.44061
265.0519 75.67792
265.5341 77.82196
266.0162 78.18658
266.4983 76.07996
266.9804 74.35962
267.4625 73.99799
267.9446 74.96350
268.4268 74.78186
268.9089 73.24371
269.3910 70.94012
269.8731 68.19543
270.3552 64.73151
270.8373 62.02332
271.3195 60.45563
271.8016 59.95520
272.2837 59.72864
272.7658 59.79846
273.2479 60.07788
273.7300 60.40265
274.2122 60.81702
274.6943 61.97144
275.1764 64.03882
275.6585 66.87842
276.1406 69.98090
276.6227 73.26190
277.1049 76.67480
277.5870 80.17603
278.0691 83.76135
278.5512 87.81830
279.0333 92.32904
279.5154 97.19403
279.9976 102.1429
280.4797 107.3315
280.9618 112.3974
281.4439 117.3234
281.9260 122.0801
282.4081 125.9510
282.8903 128.5314
283.3724 130.4962
283.8545 133.8785
284.3366 138.8326
284.8187 143.1044
285.3008 145.1179
285.7830 145.0203
286.2651 144.1987
286.7472 142.8487
287.2293 140.8820
287.7114 138.1046
288.1935 134.4713
288.6757 130.2044
289.1578 125.2227
289.6399 119.6651
290.1220 114.5529
290.6041 110.0665
291.0862 105.5313
291.5684 99.74152
292.0505 92.80988
292.5326 86.09534
293.0147 80.31854
293.4968 75.25500
293.9789 69.96185
294.4611 64.40729
294.9432 59.00275
295.4253 54.37292
295.9074 50.36292
296.3895 46.40509
296.8716 42.20654
297.3538 37.88043
297.8359 33.33044
298.3180 28.47394
298.8001 24.36768
299.2822 22.75311
299.7643 22.69061
300.2465 21.70642
300.7286 18.02081
301.2107 13.55414
301.6928 11.13977
302.1749 10.68091
302.6570 10.35083
303.1392 8.174622
303.6213 5.230408
304.1034 3.475037
304.5855 3.934265
305.0676 5.228149
305.5497 6.003967
306.0319 6.362000
306.5140 6.860596
306.9961 8.238647
307.4782 9.810974
307.9603 10.67371
308.4424 10.22778
308.9246 9.732178
309.4067 10.33087
309.8888 11.68982
310.3709 12.88416
310.8530 12.97290
311.3351 12.90582
311.8173 13.53418
312.2994 15.14246
312.7815 17.00677
313.2636 18.96350
313.7457 20.84882
314.2278 22.37469
314.7100 22.26990
315.1921 22.60071
315.6742 25.15576
316.1563 30.59259
316.6384 35.18158
317.1205 36.07159
317.6027 35.47656
318.0848 36.19312
318.5669 40.15350
319.0490 44.64197
319.5311 48.83386
320.0132 52.68597
320.4954 55.87225
320.9775 57.69794
321.4596 59.07678
321.9417 60.75415
322.4238 64.24518
322.9059 66.62872
323.3881 67.19861
323.8702 65.99658
324.3523 63.78406
324.8344 60.09186
325.3165 55.80908
325.7986 51.43347
326.2808 47.32941
326.7629 42.76660
327.2450 37.34503
327.7271 31.34399
328.2092 25.83911
328.6913 20.80042
329.1735 16.30377
329.6556 12.33673
330.1377 9.158325
330.6198 5.995300
331.1019 2.629089
331.5840 0.6597290
332.0662 3.447632
332.5483 6.013611
333.0304 7.689026
333.5125 7.928528
333.9946 6.251160
334.4767 5.876465
334.9589 7.650208
335.4410 9.910522
335.9231 10.33124
336.4052 7.985229
336.8873 6.236755
337.3694 6.047913
337.8516 7.313538
338.3336 8.321960
338.8158 9.010010
339.2979 9.547363
339.7800 10.18121
340.2621 10.97974
340.7442 11.30023
341.2263 11.02142
341.7085 10.17957
342.1906 8.642456
342.6727 6.218750
343.1548 4.186401
343.6369 3.823425
344.1190 4.991577
344.6012 5.202087
345.0833 4.016968
345.5654 2.128723
346.0475 0.6678470
346.5296 0.3713990
347.0117 1.256714
347.4939 1.821594
347.9760 2.301880
348.4581 3.674988
348.9402 6.119629
349.4223 8.671143
349.9044 10.35358
350.3866 11.28967
350.8687 11.92633
351.3508 12.43842
351.8329 12.77631
352.3150 12.95154
352.7971 12.95679
353.2793 12.54138
353.7614 11.11395
354.2435 9.210022
354.7256 7.676147
355.2077 6.739380
355.6898 6.278259
356.1720 6.354126
356.6541 6.874573
357.1362 7.436035
357.6183 7.922058
358.1004 8.287964
358.5826 8.418152
359.0647 8.110718
359.5468 8.028748
360.0289 8.849731
360.5110 10.12769
360.9931 11.01740
361.4753 10.33887
361.9574 9.854004
362.4395 10.66150
362.9216 13.09357
363.4037 15.29871
363.8858 16.84583
364.3680 17.85236
364.8501 18.44598
365.3322 17.90015
365.8143 17.72205
366.2964 18.61340
366.7785 20.55127
367.2607 21.80487
367.7428 21.07574
368.2249 20.39557
368.7070 21.02563
369.1891 24.74750
369.6712 27.39777
370.1534 28.36993
370.6355 28.17468
371.1176 28.36896
371.5997 28.76447
372.0818 29.76575
372.5639 31.72333
373.0461 35.20953
373.5282 37.71167
374.0103 38.98151
374.4924 39.52820
374.9745 40.00336
375.4566 40.27594
375.9388 40.90765
376.4209 42.11707
376.9030 43.89978
377.3851 45.75098
377.8672 47.73395
378.3493 49.73566
378.8315 51.86084
379.3136 54.16217
379.7957 55.35870
380.2778 54.61499
380.7599 53.26434
381.2420 54.76953
381.7242 59.09717
382.2063 64.27167
382.6884 69.86218
383.1705 75.34192
383.6526 78.12109
384.1347 77.36371
384.6169 76.19635
385.0990 78.86401
385.5811 84.47504
386.0632 90.05957
386.5453 94.30872
387.0274 97.70862
387.5096 100.5383
387.9917 102.8099
388.4738 105.3893
388.9559 109.6021
389.4380 114.1537
389.9201 117.4107
390.4023 117.9214
390.8844 118.1519
391.3665 120.1821
391.8486 123.6265
392.3307 126.4269
392.8128 126.9924
393.2950 126.7479
393.7771 126.7679
394.2592 127.4022
394.7413 128.3221
395.2234 129.7798
395.7055 131.1617
396.1877 131.6819
396.6698 130.1653
397.1519 128.7560
397.6340 128.2706
398.1161 128.8840
398.5982 129.0433
399.0804 128.6785
399.5625 127.9228
400.0446 126.8784
400.5267 125.3353
401.0088 123.9769
401.4909 122.8706
401.9731 121.8283
402.4552 120.5312
402.9373 119.1277
403.4194 117.5182
403.9015 115.4705
404.3836 112.6731
404.8658 110.5211
405.3479 109.1417
405.8300 108.1644
406.3121 107.2541
406.7942 106.5067
407.2763 104.9531
407.7585 102.1060
408.2406 98.13953
408.7227 93.92767
409.2048 89.39429
409.6869 85.27997
410.1690 82.58148
410.6512 81.01489
411.1333 79.01929
411.6154 76.10468
412.0975 73.01044
412.5796 70.92053
413.0617 69.68060
413.5439 68.46350
414.0260 66.86658
414.5081 64.97461
414.9902 62.56506
415.4723 59.49127
415.9544 57.28052
416.4366 58.22620
416.9187 60.63586
417.4008 61.96527
417.8829 60.02002
418.3650 57.79352
418.8471 56.60815
419.3293 56.51599
419.8114 57.71667
420.2935 61.12659
420.7756 65.33923
421.2577 69.36407
421.7398 73.12268
422.2220 76.66779
422.7041 79.86395
423.1862 82.90540
423.6683 86.14850
424.1504 89.11462
424.6325 92.87732
425.1147 97.92029
425.5968 104.5011
426.0789 110.5258
426.5610 114.8388
427.0431 119.6451
427.5252 126.8335
428.0074 137.4397
428.4895 148.0035
428.9716 158.0050
429.4537 167.6147
429.9358 177.2895
430.4179 187.0706
430.9001 196.6395
431.3822 205.4368
431.8643 213.4335
432.3464 222.5149
432.8285 232.7366
433.3106 243.8760
433.7928 255.8919
434.2749 268.7023
434.7570 281.6403
435.2391 294.5669
435.7212 307.4480
436.2033 320.4247
436.6855 333.3510
437.1676 345.8239
437.6497 356.8202
438.1318 367.3720
438.6139 379.5356
439.0960 394.2997
439.5782 408.2574
440.0603 418.0555
440.5424 425.1699
441.0245 432.1097
441.5066 441.2739
441.9887 449.6610
442.4709 455.6785
442.9530 459.2830
443.4351 461.0024
443.9172 460.7583
444.3993 458.8418
444.8814 455.4854
445.3636 450.5243
445.8457 444.3004
446.3278 436.6085
446.8099 427.7018
447.2920 417.9697
447.7741 406.5758
448.2563 395.3622
448.7384 385.3195
449.2205 376.5374
449.7026 366.4987
450.1847 354.6863
450.6668 342.6895
451.1490 332.1266
451.6311 323.3783
452.1132 314.6985
452.5953 305.5107
453.0774 296.3412
453.5595 288.3210
454.0417 281.5189
454.5238 274.9651
455.0059 267.5468
455.4880 259.7458
455.9701 253.8076
456.4522 249.9447
456.9344 247.4021
457.4165 246.0345
457.8986 245.1732
458.3807 243.1179
458.8628 238.5918
459.3449 233.6917
459.8271 230.7849
460.3092 229.5327
460.7913 228.4626
461.2734 226.0823
461.7555 223.7526
462.2376 222.9277
462.7198 224.2858
463.2019 225.3864
463.6840 225.1345
464.1661 223.9086
464.6482 222.1793
465.1303 220.0678
465.6125 217.5071
466.0946 214.4259
466.5767 210.7892
467.0588 206.8231
467.5409 202.9540
468.0230 198.4418
468.5052 192.8759
468.9873 185.7566
469.4694 178.9075
469.9515 172.7042
470.4336 166.4926
470.9157 159.0806
471.3979 150.0828
471.8800 141.4374
472.3621 133.8133
472.8442 126.9487
473.3263 118.9012
473.8084 109.4456
474.2906 100.5362
474.7727 93.83038
475.2548 88.95428
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