#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:50:03 +0300 (Thu, 24 May 2018) $
#$Revision: 812 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000302.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_1000302
loop_
_publ_author_name
'Lo, K.'
'Chen, Z.'
'Ma, Z.'
_publ_section_title
;
 The crystal structure of clinochalcomenite Note: reported coordinates do
 not produce the reported bond lengths
;
_journal_name_full               'Kexue Tongbao'
_journal_page_first              352
_journal_page_last               355
_journal_volume                  29
_journal_year                    1984
_chemical_compound_source        'Gansu Province, China'
_chemical_formula_sum            'Cu H4 O5 Se'
_chemical_name_mineral           Clinochalcomenite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.27
_cell_angle_gamma                90
_cell_length_a                   8.177
_cell_length_b                   8.611
_cell_length_c                   6.290
_cell_volume                     439.332
_exptl_crystal_density_diffrn    3.425
_cod_original_formula_sum        'Cu Se O5 H4'
_cod_database_code               9015556
_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            R110125.rod
_rod_data_source.block           3500000
_rod_database.code               1000302
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 9015556 COD http://www.crystallography.net/cod/9015556.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
176.3090 0.0000000E+00
176.7911 6.0851999E-02
177.2732 2.563568
177.7553 4.916840
178.2374 6.386749
178.7195 7.778076
179.2017 8.971863
179.6838 10.35657
180.1659 12.65280
180.6480 15.90073
181.1301 19.42764
181.6122 22.83170
182.0944 26.05984
182.5765 28.87564
183.0586 30.86234
183.5407 32.42023
184.0228 34.62277
184.5049 37.55707
184.9871 40.72476
185.4692 43.23877
185.9513 45.24490
186.4334 47.64883
186.9155 50.90964
187.3976 54.90521
187.8798 59.44482
188.3619 64.60236
188.8440 69.89240
189.3261 74.50375
189.8082 78.51593
190.2903 82.42206
190.7725 87.03387
191.2546 92.04587
191.7367 95.25781
192.2188 96.61942
192.7009 96.74762
193.1830 96.43765
193.6652 96.00046
194.1473 94.31927
194.6294 90.67169
195.1115 85.41702
195.5936 79.51074
196.0757 72.91245
196.5579 65.85126
197.0400 58.46402
197.5221 50.65308
198.0042 43.51840
198.4863 37.71170
198.9684 33.26688
199.4506 29.14246
199.9327 25.30789
200.4148 21.76523
200.8969 18.65491
201.3790 16.01422
201.8611 13.44781
202.3433 10.51273
202.8254 7.102905
203.3075 4.616608
203.7896 3.342773
204.2717 3.122345
204.7538 3.440521
205.2360 3.664398
205.7181 3.538422
206.2002 2.935974
206.6823 1.836517
207.1644 0.9812620
207.6465 2.3987001E-02
208.1287 0.7902220
208.6108 1.196381
209.0929 1.066437
209.5750 0.8912960
210.0571 1.055023
210.5392 1.709869
211.0214 1.974945
211.5035 1.694946
211.9856 0.9981990
212.4677 0.2964780
212.9498 0.4415280
213.4319 1.135712
213.9140 1.761871
214.3962 2.347076
214.8783 2.774170
215.3604 2.957336
215.8425 2.987915
216.3246 3.190826
216.8067 3.512604
217.2889 4.102478
217.7710 5.200867
218.2531 7.197876
218.7352 8.482544
219.2173 8.623810
219.6994 7.945435
220.1816 8.028351
220.6637 9.185242
221.1458 10.54108
221.6279 11.57349
222.1100 12.27756
222.5921 12.67740
223.0743 12.70737
223.5564 12.43774
224.0385 12.22632
224.5206 12.28290
225.0027 12.09622
225.4848 11.28503
225.9670 9.534149
226.4491 7.958527
226.9312 6.655182
227.4133 5.595490
227.8954 4.555756
228.3775 3.504150
228.8597 2.550232
229.3418 1.776123
229.8239 1.213531
230.3060 0.7774350
230.7881 0.6194150
231.2702 0.5960390
231.7524 4.6356000E-02
232.2345 1.834320
232.7166 3.497345
233.1987 4.232880
233.6808 3.623016
234.1629 3.154205
234.6451 2.717743
235.1272 2.335022
235.6093 2.041229
236.0914 1.863434
236.5735 1.747650
237.0556 1.733215
237.5378 2.138519
238.0199 1.922211
238.5020 0.8270570
238.9841 0.9432370
239.4662 2.549011
239.9483 4.068573
240.4305 5.335938
240.9126 6.194427
241.3947 6.232452
241.8768 6.785919
242.3589 8.000336
242.8410 9.758850
243.3232 11.71774
243.8053 13.99585
244.2874 16.29794
244.7695 18.43063
245.2516 20.25317
245.7337 22.24011
246.2159 24.46954
246.6980 26.86404
247.1801 29.14990
247.6622 31.35422
248.1443 33.43048
248.6264 35.25870
249.1086 36.51312
249.5907 38.34268
250.0728 40.97238
250.5549 44.12912
251.0370 47.09674
251.5191 49.83319
252.0013 52.46414
252.4834 55.09247
252.9655 57.76520
253.4476 60.20593
253.9297 62.09897
254.4118 63.90085
254.8940 66.85474
255.3761 71.81284
255.8582 76.42780
256.3403 79.58331
256.8224 80.73669
257.3046 82.20316
257.7867 84.11816
258.2688 86.23480
258.7509 88.10541
259.2330 89.75598
259.7151 91.06235
260.1973 92.01389
260.6794 92.64966
261.1615 92.63998
261.6436 91.76837
262.1257 90.44714
262.6078 89.42847
263.0900 88.98111
263.5721 88.23831
264.0542 86.84961
264.5363 84.68643
265.0184 82.63959
265.5005 80.64786
265.9827 78.77573
266.4648 77.15744
266.9469 75.92297
267.4290 74.68985
267.9111 73.28598
268.3932 71.67468
268.8754 70.24243
269.3575 69.05206
269.8396 67.99500
270.3217 66.89111
270.8038 65.66226
271.2859 64.61642
271.7681 63.93942
272.2502 63.61398
272.7323 62.98901
273.2144 62.02386
273.6965 60.88568
274.1786 59.76953
274.6608 58.67365
275.1429 57.57016
275.6250 56.46225
276.1071 55.29358
276.5892 53.48495
277.0714 50.89981
277.5535 48.25650
278.0356 46.37140
278.5177 45.35699
278.9998 44.01462
279.4819 41.96933
279.9641 39.41357
280.4462 37.17728
280.9283 35.33719
281.4104 33.52243
281.8925 31.37900
282.3746 28.90274
282.8568 26.40829
283.3389 23.89102
283.8210 21.44812
284.3031 19.37012
284.7852 17.67715
285.2673 16.18042
285.7495 14.64027
286.2316 13.09447
286.7137 12.10742
287.1958 11.95718
287.6779 12.09822
288.1600 11.15417
288.6422 9.101135
289.1243 7.341614
289.6064 7.026520
290.0885 7.794769
290.5706 8.146545
291.0527 7.950317
291.5349 7.487305
292.0170 7.039978
292.4991 6.605011
292.9812 6.172424
293.4633 5.665237
293.9454 5.140671
294.4276 4.766815
294.9097 4.528732
295.3918 4.522858
295.8739 5.207520
296.3560 6.439117
296.8381 7.381790
297.3203 7.161179
297.8024 6.392548
298.2845 6.487000
298.7666 7.548447
299.2487 8.700485
299.7308 8.916351
300.2130 8.492172
300.6951 8.277023
301.1772 8.721771
301.6593 9.511719
302.1414 10.25974
302.6235 10.95882
303.1057 11.58279
303.5878 12.05795
304.0699 12.44270
304.5520 12.83315
305.0341 13.22458
305.5162 13.66904
305.9984 14.32809
306.4805 15.15117
306.9626 15.82498
307.4447 15.90536
307.9268 15.77477
308.4089 15.94995
308.8911 16.70256
309.3732 17.58153
309.8553 18.23207
310.3374 18.70538
310.8195 19.18523
311.3016 19.70834
311.7838 20.31227
312.2659 21.10460
312.7480 22.27179
313.2301 23.21265
313.7122 23.62292
314.1943 23.55658
314.6765 23.11754
315.1586 21.98363
315.6407 20.75665
316.1228 19.83900
316.6049 19.36569
317.0870 18.86917
317.5692 18.19896
318.0513 17.37546
318.5334 16.43036
319.0155 15.18254
319.4976 13.98001
319.9797 13.04947
320.4619 12.43625
320.9440 11.68921
321.4261 10.60881
321.9082 9.365509
322.3903 8.124817
322.8724 6.806976
323.3546 5.604996
323.8367 4.575409
324.3188 3.715897
324.8009 2.947449
325.2830 2.251526
325.7651 1.658386
326.2473 1.191986
326.7294 0.9010770
327.2115 0.6932070
327.6936 0.6266780
328.1757 0.6688540
328.6578 0.6331330
329.1400 0.5229640
329.6221 0.3404390
330.1042 9.1751002E-02
330.5863 0.1490020
331.0684 0.6009830
331.5505 1.613510
332.0327 2.776245
332.5148 3.127106
332.9969 2.144669
333.4790 1.057022
333.9611 0.2244110
334.4432 0.3559110
334.9254 0.5707090
335.4075 9.3369000E-02
335.8896 0.4895320
336.3717 0.2517550
336.8538 1.257477
337.3359 2.474457
337.8180 2.862061
338.3001 2.438690
338.7823 2.366821
339.2644 2.751801
339.7465 3.293106
340.2286 3.710739
340.7107 3.988113
341.1928 4.245514
341.6750 4.468216
342.1571 4.703400
342.6392 5.155869
343.1213 5.869034
343.6034 6.602264
344.0855 7.119293
344.5677 7.433990
345.0498 7.999664
345.5319 8.912704
346.0140 10.02504
346.4961 11.08318
346.9782 12.08389
347.4604 13.05374
347.9425 13.82420
348.4246 14.54414
348.9067 15.71558
349.3888 17.36600
349.8709 19.46069
350.3531 22.19885
350.8352 25.41534
351.3173 28.48778
351.7994 31.06958
352.2815 33.38376
352.7636 35.76790
353.2458 38.22028
353.7279 40.80238
354.2100 43.56680
354.6921 46.49477
355.1742 49.57147
355.6563 53.05267
356.1385 56.42326
356.6206 58.90767
357.1027 60.75346
357.5848 63.07877
358.0669 67.08977
358.5490 71.50485
359.0312 75.11777
359.5133 77.42694
359.9954 79.68907
360.4775 82.46091
360.9596 85.67941
361.4417 89.23688
361.9239 93.29626
362.4060 97.54697
362.8881 101.7808
363.3702 105.9454
363.8523 110.5079
364.3344 115.9873
364.8166 121.7586
365.2987 127.2066
365.7808 131.9109
366.2629 136.5224
366.7450 141.3309
367.2271 146.2354
367.7093 150.3901
368.1914 153.9057
368.6735 156.6857
369.1556 158.5781
369.6377 159.2399
370.1198 159.2302
370.6020 158.7905
371.0841 157.7339
371.5662 155.3184
372.0483 151.1811
372.5304 146.1660
373.0125 140.5533
373.4947 134.3005
373.9768 127.6463
374.4589 120.4307
374.9410 112.8667
375.4231 105.3128
375.9052 97.57111
376.3874 90.26028
376.8695 83.66385
377.3516 77.69922
377.8337 72.10030
378.3158 66.80188
378.7979 61.85513
379.2801 57.43925
379.7622 53.53583
380.2443 49.74472
380.7264 45.82133
381.2085 42.04596
381.6906 39.27135
382.1728 37.51865
382.6549 35.95155
383.1370 33.92480
383.6191 31.58371
384.1012 29.62245
384.5833 28.12918
385.0655 26.88474
385.5476 25.63170
386.0297 24.38538
386.5118 23.25780
386.9939 22.53754
387.4760 21.85648
387.9582 20.49211
388.4403 18.41339
388.9224 16.49185
389.4045 15.58452
389.8866 15.21109
390.3687 14.77039
390.8509 14.25940
391.3330 13.58006
391.8151 12.39568
392.2972 10.86348
392.7793 9.651917
393.2614 9.294968
393.7436 9.204346
394.2257 9.060410
394.7078 8.918610
395.1899 8.555481
395.6720 7.600296
396.1541 6.389664
396.6363 5.495514
397.1184 5.199295
397.6005 5.121033
398.0826 5.242218
398.5647 5.610977
399.0468 5.691635
399.5290 5.143661
400.0111 4.447052
400.4932 3.983231
400.9753 3.804169
401.4574 3.804703
401.9395 4.130203
402.4217 4.663498
402.9038 4.820297
403.3859 4.426559
403.8680 3.914047
404.3501 3.455338
404.8322 3.018906
405.3144 2.771561
405.7965 2.752518
406.2786 2.877655
406.7607 3.083450
407.2428 3.424469
407.7249 3.527786
408.2071 3.152328
408.6892 2.406967
409.1713 2.026779
409.6534 2.051041
410.1355 2.201904
410.6176 2.308456
411.0998 2.348495
411.5819 2.143219
412.0640 1.553940
412.5461 0.8766330
413.0282 0.6861270
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413.9925 0.9870610
414.4746 0.3441010
414.9567 0.5052800
415.4388 0.5523680
415.9209 0.3789980
416.4030 1.209213
416.8852 0.8100280
417.3673 0.2526700
417.8494 1.055405
418.3315 1.126465
418.8136 0.9202880
419.2957 0.5698550
419.7779 0.1259610
420.2600 0.1033480
420.7421 0.2563930
421.2242 0.7390750
421.7063 0.9663090
422.1884 0.6232450
422.6706 0.4917300
423.1527 1.116516
423.6348 2.038986
424.1169 2.402267
424.5990 1.222763
425.0811 0.2955780
425.5633 0.3748020
426.0454 1.702988
426.5275 2.356750
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427.4917 1.322617
427.9738 0.4806370
428.4560 0.7148590
428.9381 1.450241
429.4202 1.479950
429.9023 1.009125
430.3844 0.7522430
430.8665 0.7722320
431.3487 0.8298490
431.8308 0.7951810
432.3129 0.6618650
432.7950 0.5589900
433.2771 0.4523320
433.7592 0.4820100
434.2414 1.062256
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435.2056 2.632935
435.6877 2.024124
436.1698 0.8759160
436.6519 0.4063720
437.1341 0.6000520
437.6162 1.079147
438.0983 1.857819
438.5804 2.670013
439.0625 2.924423
439.5446 2.333466
440.0268 1.829544
440.5089 2.493393
440.9910 3.853439
441.4731 4.932098
441.9552 5.041656
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443.8837 5.823013
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446.2943 4.183975
446.7764 4.565750
447.2585 6.091507
447.7406 7.232758
448.2227 7.732422
448.7049 7.987228
449.1870 8.091110
449.6691 8.035461
450.1512 7.904022
450.6333 7.813675
451.1154 7.530167
451.5976 6.667480
452.0797 4.853378
452.5618 3.794724
453.0439 3.975922
453.5260 4.972824
454.0081 5.467712
454.4903 5.397858
454.9724 5.254868
455.4545 5.333649
455.9366 5.592697
456.4187 5.748917
456.9008 5.783951
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457.8651 5.640015
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462.2041 6.351395
462.6862 6.639008
463.1684 6.355026
463.6505 6.241959
464.1326 6.788971
464.6147 7.701157
465.0968 8.609344
465.5789 9.587387
466.0611 10.34186
466.5432 10.48558
467.0253 10.13261
467.5074 10.49411
467.9895 12.50034
468.4716 14.62119
468.9538 16.09680
469.4359 16.49704
469.9180 17.14294
470.4001 18.04266
470.8822 19.18271
471.3643 20.60986
471.8465 22.46515
472.3286 24.14172
472.8107 25.35373
473.2928 26.24875
473.7749 27.68018
474.2570 29.68655
474.7392 31.69827
475.2213 33.18063
475.7034 34.21405
476.1855 35.41513
476.6676 36.84952
477.1497 38.54086
477.6319 40.78226
478.1140 43.33682
478.5961 45.39334
479.0782 46.11172
479.5603 46.47357
480.0424 47.49408
480.5246 49.16013
481.0067 51.36050
481.4888 54.79333
481.9709 58.33356
482.4530 60.93594
482.9352 61.96207
483.4173 62.96832
483.8994 64.78049
484.3815 66.88248
484.8636 68.46463
485.3457 69.42776
485.8279 69.81503
486.3100 69.47726
486.7921 68.36462
487.2742 67.13327
487.7563 65.74277
488.2384 64.27194
488.7206 62.80627
489.2027 61.48303
489.6848 59.83871
490.1669 57.86710
490.6490 55.57925
491.1311 52.74283
491.6133 49.23019
492.0954 46.26932
492.5775 44.46457
493.0596 43.41531
493.5417 41.59137
494.0238 38.99146
494.5060 36.35660
494.9881 33.93179
495.4702 31.91724
495.9523 30.93518
496.4344 31.23969
496.9165 31.79803
497.3987 31.46759
497.8808 30.66296
498.3629 30.17352
498.8450 30.48230
499.3271 31.08899
499.8092 31.72302
500.2914 32.38461
500.7735 33.07480
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