#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:42:58 +0300 (Thu, 26 Apr 2018) $
#$Revision: 524 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000076.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_1000076
loop_
_publ_author_name
'Konnert, J. A.'
'Evans, H. T.'
_publ_section_title
;
 The crystal structure of erdite, NaFeS2*2H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              516
_journal_page_last               521
_journal_volume                  65
_journal_year                    1980
_chemical_compound_source        R070139
_chemical_formula_sum            'Fe H2 Na O2 S2'
_chemical_name_mineral           Erdite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.17
_cell_angle_gamma                90
_cell_length_a                   10.693
_cell_length_b                   9.115
_cell_length_c                   5.507
_cell_volume                     536.364
_exptl_crystal_density_diffrn    2.192
_cod_original_formula_sum        'Na Fe S2 (O2 H2)'
_cod_database_code               9000772
_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            R070139.rod
_rod_data_source.block           3500000
_rod_database.code               1000076
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 9000772 COD http://www.crystallography.net/cod/9000772.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
115.1836 0.0000000E+00
115.6658 1.666351
116.1479 4.036011
116.6300 5.294220
117.1121 5.256042
117.5942 3.659393
118.0763 2.232330
118.5584 0.6267700
119.0406 0.1605530
119.5227 0.7960210
120.0048 2.923035
120.4869 4.589081
120.9690 4.952820
121.4511 4.459564
121.9333 4.197571
122.4154 4.255432
122.8975 4.370483
123.3796 4.446564
123.8617 4.509003
124.3438 4.453308
124.8260 4.081726
125.3081 3.751587
125.7902 3.855896
126.2723 4.689484
126.7544 5.854095
127.2365 6.361572
127.7187 5.695282
128.2008 5.388824
128.6829 6.119751
129.1650 7.174164
129.6471 7.756897
130.1292 7.345459
130.6114 6.039093
131.0935 5.115723
131.5756 4.153473
132.0577 3.515930
132.5398 3.404510
133.0219 3.788849
133.5041 4.382507
133.9862 5.168884
134.4683 6.295868
134.9504 7.215942
135.4325 7.825378
135.9146 8.185028
136.3968 8.402832
136.8789 8.601288
137.3610 8.795807
137.8431 8.807861
138.3252 8.523102
138.8073 8.572296
139.2895 9.704041
139.7716 11.20865
140.2537 11.99652
140.7358 11.68533
141.2179 10.69955
141.7000 10.52618
142.1821 11.42151
142.6643 12.66763
143.1464 12.99896
143.6285 12.71808
144.1106 12.78052
144.5927 14.46017
145.0748 15.75043
145.5570 15.00763
146.0391 12.70557
146.5212 10.68323
147.0033 10.47455
147.4854 12.35037
147.9675 13.89084
148.4497 14.50702
148.9318 14.47812
149.4139 13.69470
149.8960 12.22989
150.3781 10.64072
150.8602 9.804718
151.3424 10.30231
151.8245 10.26764
152.3066 9.195313
152.7887 7.817596
153.2708 6.663818
153.7529 5.942993
154.2351 5.549042
154.7172 5.223785
155.1993 4.943207
155.6814 4.781006
156.1635 4.886719
156.6456 5.068390
157.1278 5.092010
157.6099 4.837799
158.0920 4.359833
158.5741 3.877625
159.0562 3.281708
159.5383 2.797638
160.0205 2.569183
160.5026 2.501587
160.9847 2.391388
161.4668 2.140015
161.9489 1.734009
162.4310 1.179382
162.9131 0.3474730
163.3953 0.4959110
163.8774 1.181793
164.3595 1.724396
164.8416 2.282745
165.3237 3.143799
165.8058 4.017242
166.2880 4.272736
166.7701 3.523346
167.2522 2.379852
167.7343 1.412994
168.2164 0.5827330
168.6985 0.1382750
169.1807 0.7570500
169.6628 1.736969
170.1449 2.150391
170.6270 1.375519
171.1091 2.2095000E-02
171.5912 0.7928770
172.0734 0.9422910
172.5555 0.3507690
173.0376 1.455231
173.5197 3.785706
174.0018 5.342682
174.4839 5.209686
174.9661 3.695984
175.4482 2.664001
175.9303 2.402069
176.4124 2.360382
176.8945 2.601959
177.3766 2.926178
177.8588 3.048187
178.3409 2.705536
178.8230 1.890717
179.3051 1.458588
179.7872 1.793945
180.2693 2.131042
180.7515 2.293274
181.2336 2.272369
181.7157 2.116577
182.1978 1.858551
182.6799 1.490845
183.1620 1.086334
183.6441 0.6296080
184.1263 0.1617130
184.6084 0.1642460
185.0905 0.4183960
185.5726 0.9584350
186.0547 2.232849
186.5368 4.400085
187.0190 5.691345
187.5011 5.440399
187.9832 4.819122
188.4653 4.586670
188.9474 4.833466
189.4296 5.384430
189.9117 6.009460
190.3938 6.750671
190.8759 8.173187
191.3580 10.90591
191.8401 14.08786
192.3223 16.87698
192.8044 19.20871
193.2865 20.98544
193.7686 21.58572
194.2507 21.40491
194.7328 21.70822
195.2150 22.98526
195.6971 24.98898
196.1792 27.27512
196.6613 29.85614
197.1434 32.63412
197.6255 35.31955
198.1077 38.08392
198.5898 41.39627
199.0719 45.69193
199.5540 50.80789
200.0361 55.94833
200.5182 60.93680
201.0004 66.23248
201.4825 71.83142
201.9646 77.82922
202.4467 84.36182
202.9288 91.27335
203.4109 98.64001
203.8930 107.6013
204.3752 118.9258
204.8573 131.2199
205.3394 143.7905
205.8215 156.7806
206.3036 170.7113
206.7857 185.8266
207.2679 202.0990
207.7500 220.1324
208.2321 239.7003
208.7142 261.4246
209.1963 285.5190
209.6784 311.9752
210.1606 340.6762
210.6427 371.5750
211.1248 404.4497
211.6069 439.9496
212.0890 478.6721
212.5711 519.0461
213.0533 561.6582
213.5354 605.6794
214.0175 649.9893
214.4996 694.0040
214.9817 738.6325
215.4638 775.7704
215.9460 808.4037
216.4281 833.1104
216.9102 849.1586
217.3923 856.0473
217.8744 852.8820
218.3565 838.4808
218.8387 811.6443
219.3208 777.4389
219.8029 733.3246
220.2850 684.7917
220.7671 632.8490
221.2492 578.4916
221.7314 525.4443
222.2135 476.5078
222.6956 432.3307
223.1777 392.2844
223.6598 356.9877
224.1419 325.2262
224.6240 296.1825
225.1062 269.7937
225.5883 246.9964
226.0704 229.3611
226.5525 216.6494
227.0346 204.3485
227.5167 191.4505
227.9989 179.3620
228.4810 169.6422
228.9631 162.4242
229.4452 156.6390
229.9273 151.9797
230.4094 148.2975
230.8916 145.0635
231.3737 142.4987
231.8558 140.1418
232.3379 137.4471
232.8200 134.4235
233.3021 131.6841
233.7843 130.2997
234.2664 129.2581
234.7485 126.8978
235.2306 122.3797
235.7127 116.7256
236.1948 111.0803
236.6770 105.3062
237.1591 100.0760
237.6412 96.52173
238.1233 93.41360
238.6054 89.16174
239.0875 82.74612
239.5697 75.76941
240.0518 70.92599
240.5339 68.71213
241.0160 67.02917
241.4981 65.21716
241.9802 63.43887
242.4624 61.81360
242.9445 60.35062
243.4266 59.16580
243.9087 58.47363
244.3908 58.33954
244.8729 58.54727
245.3550 59.12299
245.8372 59.93176
246.3193 60.82773
246.8014 61.75302
247.2835 62.87302
247.7656 64.61969
248.2477 67.43948
248.7299 69.78812
249.2120 70.64871
249.6941 71.41730
250.1762 73.32236
250.6583 76.71634
251.1404 80.75436
251.6226 84.15741
252.1047 86.99548
252.5868 88.90079
253.0689 88.88452
253.5510 88.71109
254.0331 89.34836
254.5153 91.14349
254.9974 94.22281
255.4795 99.10931
255.9616 107.2812
256.4437 114.0119
256.9258 118.1983
257.4080 121.9307
257.8901 126.4830
258.3722 132.1254
258.8543 138.4427
259.3364 144.8219
259.8185 150.8814
260.3007 158.0886
260.7828 167.1324
261.2649 176.5988
261.7470 185.5501
262.2291 193.9540
262.7112 202.2897
263.1934 211.0737
263.6755 220.1042
264.1576 230.5143
264.6397 242.6378
265.1218 255.5151
265.6039 268.2260
266.0861 280.9438
266.5682 294.8623
267.0503 311.3541
267.5324 330.9436
268.0145 349.5344
268.4966 365.3181
268.9788 382.0096
269.4609 401.1326
269.9430 422.6011
270.4251 445.6718
270.9072 469.8508
271.3893 495.0028
271.8715 521.2236
272.3536 549.0327
272.8357 577.0801
273.3178 604.5881
273.7999 631.7812
274.2820 659.1811
274.7642 687.0942
275.2463 715.5754
275.7284 744.7661
276.2105 777.5507
276.6926 807.9218
277.1747 833.5563
277.6568 855.3747
278.1389 875.6627
278.6211 895.9924
279.1032 915.4944
279.5853 929.8223
280.0674 939.0936
280.5495 944.4023
281.0316 945.8036
281.5138 943.3663
281.9959 937.0818
282.4780 926.8757
282.9601 913.1317
283.4422 896.5350
283.9243 876.2359
284.4065 855.0926
284.8886 833.9214
285.3707 812.1874
285.8528 788.8572
286.3349 763.4363
286.8170 737.0959
287.2992 711.3449
287.7813 685.9043
288.2634 661.7232
288.7455 640.1463
289.2276 619.7477
289.7097 599.0881
290.1919 577.8144
290.6740 555.9508
291.1561 532.9279
291.6382 508.6182
292.1203 485.4686
292.6024 464.3681
293.0846 444.1675
293.5667 423.4772
294.0488 402.0671
294.5309 381.6599
295.0130 364.2728
295.4951 349.9532
295.9773 334.4056
296.4594 315.9219
296.9415 297.2862
297.4236 280.5574
297.9057 265.8401
298.3878 252.1867
298.8700 239.1499
299.3521 226.7212
299.8342 214.4252
300.3163 201.6610
300.7984 189.6615
301.2805 179.3493
301.7627 170.4879
302.2448 161.7210
302.7269 152.1019
303.2090 142.2583
303.6911 133.9592
304.1732 127.8885
304.6554 122.0039
305.1375 115.0975
305.6196 107.6598
306.1017 101.0162
306.5838 95.77853
307.0659 91.37579
307.5481 86.75702
308.0302 81.81131
308.5123 77.09494
308.9944 73.09320
309.4765 69.38358
309.9586 65.17032
310.4408 60.17404
310.9229 55.05167
311.4050 50.71576
311.8871 47.12408
312.3692 43.90118
312.8513 41.31268
313.3335 38.90268
313.8156 35.89218
314.2977 32.14258
314.7798 28.68588
315.2619 26.73312
315.7440 26.15594
316.2262 24.88205
316.7083 22.14325
317.1904 19.07169
317.6725 16.57272
318.1546 14.65057
318.6367 12.91324
319.1188 11.06094
319.6010 9.209534
320.0831 7.755768
320.5652 6.783630
321.0473 6.098663
321.5294 5.895660
322.0115 5.970551
322.4937 5.426636
322.9758 3.549469
323.4579 1.169708
323.9400 0.6403500
324.4221 3.094116
324.9042 4.638672
325.3864 2.972229
325.8685 0.4053960
326.3506 2.640717
326.8327 2.770233
327.3148 1.782867
327.7969 1.090240
328.2791 0.7151490
328.7612 0.3982540
329.2433 0.3857120
329.7254 0.2721560
330.2075 0.5892640
330.6896 2.310944
331.1718 4.129303
331.6539 5.424316
332.1360 6.134003
332.6181 6.010712
333.1002 4.098877
333.5823 2.072021
334.0645 1.422913
334.5466 2.018738
335.0287 2.383453
335.5108 1.468903
335.9929 0.5863950
336.4750 2.481964
336.9572 4.510010
337.4393 6.133484
337.9214 7.244431
338.4035 7.792099
338.8856 7.455475
339.3677 5.916794
339.8499 3.802155
340.3320 2.906677
340.8141 3.961334
341.2962 4.709671
341.7783 4.394165
342.2604 3.659302
342.7426 3.345032
343.2247 3.690628
343.7068 4.393661
344.1889 5.156601
344.6710 6.304398
345.1531 6.298981
345.6353 3.573196
346.1174 0.7656560
346.5995 0.3972170
347.0816 2.379120
347.5637 4.337540
348.0458 4.058472
348.5280 1.392120
349.0101 0.5425720
349.4922 1.234573
349.9743 1.847366
350.4564 3.039871
350.9385 4.543823
351.4207 5.591003
351.9028 5.655579
352.3849 5.085632
352.8670 5.397339
353.3491 6.974915
353.8312 8.947769
354.3134 11.76225
354.7955 14.70268
355.2776 16.90097
355.7597 18.06044
356.2418 18.61055
356.7239 19.24097
357.2061 19.74968
357.6882 20.82169
358.1703 23.07887
358.6524 25.38144
359.1345 26.74115
359.6166 27.22177
360.0987 27.71982
360.5808 29.13097
361.0630 31.54730
361.5451 34.00218
362.0272 36.45425
362.5093 38.97629
362.9914 41.84671
363.4735 44.79434
363.9557 47.19608
364.4378 48.62347
364.9199 49.39259
365.4020 50.85997
365.8841 53.55423
366.3662 56.27554
366.8484 58.60297
367.3305 61.01750
367.8126 64.26724
368.2947 68.50012
368.7768 72.81145
369.2589 75.57693
369.7411 75.82037
370.2232 77.18884
370.7053 80.48798
371.1874 84.28766
371.6695 87.91537
372.1516 91.33698
372.6338 94.92372
373.1159 98.97978
373.5980 103.4887
374.0801 108.2332
374.5622 113.5675
375.0443 118.7040
375.5265 123.2940
376.0086 127.5570
376.4907 131.7357
376.9728 135.9086
377.4549 140.2249
377.9370 145.0720
378.4192 150.5857
378.9013 156.2533
379.3834 161.6821
379.8655 167.3633
380.3476 173.9236
380.8297 181.4697
381.3119 189.0523
381.7940 195.3917
382.2761 200.5397
382.7582 206.5498
383.2403 214.2528
383.7224 222.2267
384.2046 229.6995
384.6867 236.6963
385.1688 243.2507
385.6509 248.9623
386.1330 254.1583
386.6151 259.6034
387.0973 265.2463
387.5794 271.3069
388.0615 278.5923
388.5436 286.1906
389.0257 292.7242
389.5078 297.5934
389.9900 301.9640
390.4721 307.1590
390.9542 312.9803
391.4363 317.7225
391.9184 320.7745
392.4005 322.5092
392.8827 323.4138
393.3648 323.4829
393.8469 323.1746
394.3290 322.5246
394.8111 321.5907
395.2932 320.6804
395.7754 319.9249
396.2575 318.6248
396.7396 316.2930
397.2217 312.9134
397.7038 308.5369
398.1859 302.0498
398.6681 295.2321
399.1501 289.7904
399.6323 285.2703
400.1144 279.6128
400.5965 271.5584
401.0786 261.9419
401.5607 253.4228
402.0428 246.8443
402.5250 239.6421
403.0071 230.8413
403.4892 221.6992
403.9713 213.6377
404.4534 206.8162
404.9355 200.1179
405.4177 192.3040
405.8998 183.1602
406.3819 175.2878
406.8640 169.7946
407.3461 164.2231
407.8282 157.0173
408.3104 148.7175
408.7925 140.8721
409.2746 134.4353
409.7567 129.0498
410.2388 122.9084
410.7209 114.2443
411.2031 107.1963
411.6852 103.3295
412.1673 100.5215
412.6494 96.52425
413.1315 90.85269
413.6136 84.95677
414.0958 80.90747
414.5779 79.25491
415.0600 77.17035
415.5421 74.63510
416.0242 71.67593
416.5063 68.01781
416.9885 63.90990
417.4706 59.92599
417.9527 56.34145
418.4348 53.19443
418.9169 50.60641
419.3990 48.77745
419.8812 47.11005
420.3633 45.72116
420.8454 44.25249
421.3275 42.33849
421.8096 39.88890
422.2917 37.18825
422.7739 34.25732
423.2560 31.14754
423.7381 28.89749
424.2202 28.13188
424.7023 27.63219
425.1844 26.37483
425.6666 24.55652
426.1487 22.88216
426.6308 21.95662
427.1129 21.20061
427.5950 19.61926
428.0771 17.14462
428.5593 14.76134
429.0414 12.87418
429.5235 11.51598
430.0056 10.71829
430.4877 10.88707
430.9698 10.69519
431.4520 8.908447
431.9341 6.390656
432.4162 4.954224
432.8983 5.119202
433.3804 5.971848
433.8625 6.655426
434.3447 7.197174
434.8268 6.962357
435.3089 5.048477
435.7910 3.100372
436.2731 2.147934
436.7552 2.116425
437.2374 2.632980
437.7195 3.587387
438.2016 4.715454
438.6837 4.985489
439.1658 3.538193
439.6479 2.318649
440.1301 1.576660
440.6122 1.052567
441.0943 0.5080260
441.5764 0.1006620
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