#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:35:18 +0300 (Thu, 24 May 2018) $
#$Revision: 749 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000253.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_1000253
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 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            R070139.rod
_rod_data_source.block           3500000
_rod_database.code               1000253
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
113.8890 0.0000000E+00
114.3712 0.2903440
114.8533 2.786102
115.3354 4.832664
115.8175 5.269188
116.2996 3.914169
116.7817 2.743927
117.2639 2.759682
117.7460 3.282234
118.2281 3.521545
118.7102 2.517921
119.1923 1.406067
119.6744 0.9125670
120.1566 1.242912
120.6387 1.571304
121.1208 1.005104
121.6029 5.1247001E-02
122.0850 0.2587890
122.5671 1.420151
123.0493 3.633591
123.5314 4.855850
124.0135 4.675980
124.4956 3.875565
124.9777 2.863335
125.4598 1.778954
125.9420 1.045189
126.4241 1.099693
126.9062 1.716331
127.3883 2.481026
127.8704 3.432335
128.3525 4.338715
128.8347 4.806519
129.3168 4.841103
129.7989 4.692589
130.2810 4.585693
130.7631 4.473724
131.2452 4.078880
131.7274 3.110687
132.2095 1.908928
132.6916 1.668091
133.1737 2.498222
133.6558 3.594711
134.1379 4.140900
134.6201 4.164772
135.1022 4.134941
135.5843 4.169472
136.0664 4.622818
136.5485 5.327263
137.0306 5.515419
137.5128 5.639519
137.9949 5.872475
138.4770 6.254684
138.9591 6.586349
139.4412 7.305237
139.9233 8.069046
140.4055 7.866486
140.8876 6.526108
141.3697 4.961433
141.8518 4.453850
142.3339 5.335022
142.8160 6.215889
143.2982 6.404915
143.7803 5.907883
144.2624 5.631683
144.7445 5.433907
145.2266 5.700470
145.7087 6.394028
146.1909 7.702133
146.6730 8.709824
147.1551 9.202362
147.6372 8.619514
148.1193 7.680389
148.6014 6.255989
149.0836 4.622276
149.5657 3.719330
150.0478 4.320969
150.5299 5.044136
151.0120 5.291161
151.4941 4.515778
151.9763 3.903244
152.4584 3.443825
152.9405 3.151878
153.4226 3.089386
153.9047 3.413109
154.3868 3.867546
154.8690 4.313271
155.3511 5.176903
155.8332 5.559067
156.3153 5.171898
156.7974 4.086411
157.2795 2.886719
157.7617 1.142784
158.2438 0.3757100
158.7259 1.112946
159.2080 0.1917040
159.6901 0.8115840
160.1722 1.485565
160.6544 1.828323
161.1365 1.986290
161.6186 1.904846
162.1007 1.704704
162.5828 1.499725
163.0649 1.525909
163.5471 1.385719
164.0292 0.7057720
164.5113 0.5268860
164.9934 1.480095
165.4755 1.513298
165.9576 1.088303
166.4398 0.7811810
166.9219 0.8379520
167.4040 1.063896
167.8861 1.401535
168.3682 1.860153
168.8503 2.226822
169.3325 2.319069
169.8146 2.231033
170.2967 2.118111
170.7788 2.105598
171.2609 2.061066
171.7430 1.743698
172.2252 1.151962
172.7073 0.6462550
173.1894 0.6871490
173.6715 1.042053
174.1536 1.194916
174.6357 0.4619670
175.1179 0.4318700
175.6000 0.4253230
176.0821 0.7192990
176.5642 1.920235
177.0463 2.084801
177.5284 1.425659
178.0106 0.5996700
178.4927 0.4822080
178.9748 1.410141
179.4569 1.187180
179.9390 0.5644530
180.4211 2.388863
180.9033 2.293411
181.3854 0.6345290
181.8675 0.8798520
182.3496 0.9557190
182.8317 0.1822130
183.3138 6.2599999E-04
183.7960 0.6208650
184.2781 1.675827
184.7602 2.782700
185.2423 3.926125
185.7244 4.883499
186.2065 5.554756
186.6887 5.940895
187.1708 5.956268
187.6529 5.436218
188.1350 4.866974
188.6171 5.164581
189.0992 6.315186
189.5814 7.653664
190.0635 8.872192
190.5456 9.968903
191.0277 10.80383
191.5098 11.36197
191.9919 11.66854
192.4741 11.56741
192.9562 11.02693
193.4383 10.74413
193.9204 11.30020
194.4025 12.64828
194.8846 13.95794
195.3668 15.04559
195.8489 16.14036
196.3310 17.90186
196.8131 20.40798
197.2952 22.97342
197.7773 25.17654
198.2595 26.99930
198.7416 28.64064
199.2237 29.89509
199.7058 31.14300
200.1879 33.50136
200.6700 37.13538
201.1522 41.25806
201.6343 45.44783
202.1164 49.72334
202.5985 53.82171
203.0806 57.44650
203.5627 60.97296
204.0449 65.72337
204.5270 71.98450
205.0091 78.52311
205.4912 84.41042
205.9733 89.48192
206.4554 94.88210
206.9376 100.7580
207.4197 107.0252
207.9018 113.5870
208.3839 120.3593
208.8660 127.6536
209.3481 135.6315
209.8303 144.4009
210.3124 153.4565
210.7945 162.4074
211.2766 171.6335
211.7587 183.2056
212.2408 197.7043
212.7230 213.4066
213.2051 229.5247
213.6872 246.2752
214.1693 262.6709
214.6514 278.0745
215.1335 293.0335
215.6157 309.7011
216.0978 329.4204
216.5799 348.5070
217.0620 365.1223
217.5441 379.5926
218.0262 390.7082
218.5084 398.7717
218.9905 403.4607
219.4726 403.1953
219.9547 397.9748
220.4368 387.8798
220.9189 372.7232
221.4011 351.2273
221.8832 327.5143
222.3653 300.6272
222.8474 271.7081
223.3295 244.3922
223.8116 218.9316
224.2938 195.6581
224.7759 174.8808
225.2580 157.0137
225.7401 140.9975
226.2222 126.6521
226.7043 114.0780
227.1865 103.1267
227.6686 94.18654
228.1507 86.62480
228.6328 80.31038
229.1149 75.70865
229.5970 71.27971
230.0792 66.78432
230.5613 62.40891
231.0434 59.05478
231.5255 56.96001
232.0076 55.55971
232.4897 54.71962
232.9719 54.79465
233.4540 54.56319
233.9361 53.94376
234.4182 52.92467
234.9003 51.55714
235.3824 49.50508
235.8646 47.69937
236.3467 46.64676
236.8288 46.81230
237.3109 46.62599
237.7930 45.94586
238.2751 44.80763
238.7573 43.69006
239.2394 42.86473
239.7215 41.77206
240.2036 40.09709
240.6857 37.44104
241.1678 35.09119
241.6500 33.07628
242.1321 31.36766
242.6142 29.90160
243.0963 28.86319
243.5784 27.80379
244.0605 26.52086
244.5427 24.85384
245.0248 23.32419
245.5069 21.74052
245.9890 20.37016
246.4711 19.91692
246.9532 20.98236
247.4354 21.96463
247.9175 22.10869
248.3996 20.88757
248.8817 20.62367
249.3638 21.84766
249.8459 23.73187
250.3281 24.65971
250.8102 23.98196
251.2923 23.48962
251.7744 23.90511
252.2565 25.55312
252.7386 26.64085
253.2208 26.67676
253.7029 26.51468
254.1850 27.65483
254.6671 30.92563
255.1492 33.87746
255.6313 35.60052
256.1135 35.83437
256.5956 36.53204
257.0777 37.71989
257.5598 39.32874
258.0419 41.34146
258.5240 43.94095
259.0062 46.47134
259.4883 48.74062
259.9704 50.68608
260.4525 52.67390
260.9346 54.55257
261.4167 56.63039
261.8989 59.31709
262.3810 62.77386
262.8631 66.36931
263.3452 69.99887
263.8273 73.70889
264.3094 77.00769
264.7916 79.58124
265.2737 82.33340
265.7558 86.26181
266.2379 91.61818
266.7200 97.29279
267.2021 103.2966
267.6843 109.5298
268.1664 115.1225
268.6485 119.7374
269.1306 124.3925
269.6127 129.9292
270.0948 136.4617
270.5770 143.2152
271.0591 149.9063
271.5412 156.6423
272.0233 164.1846
272.5054 172.5797
272.9875 181.3922
273.4697 190.1695
273.9518 198.9514
274.4339 208.3091
274.9160 218.6011
275.3981 229.3487
275.8802 238.9142
276.3624 246.7408
276.8445 254.8949
277.3266 265.1277
277.8087 277.6632
278.2908 288.9012
278.7729 298.2641
279.2551 306.5065
279.7372 315.1328
280.2193 324.2932
280.7014 333.1734
281.1835 341.7501
281.6656 350.0015
282.1478 356.4572
282.6299 360.8839
283.1120 363.8670
283.5941 366.7726
284.0762 369.7029
284.5583 370.5918
285.0405 367.8832
285.5226 361.9232
286.0047 356.0791
286.4868 350.4526
286.9689 344.4751
287.4510 337.2993
287.9332 328.9920
288.4153 320.2802
288.8974 311.3781
289.3795 302.4099
289.8616 294.3191
290.3438 287.2246
290.8259 279.9240
291.3080 270.5845
291.7901 259.6566
292.2722 249.3617
292.7543 240.9652
293.2365 233.5687
293.7186 225.0353
294.2007 215.4254
294.6828 205.5193
295.1649 196.0294
295.6470 186.8830
296.1292 177.3909
296.6113 167.0284
297.0934 156.7807
297.5755 148.3034
298.0576 141.4524
298.5397 135.0957
299.0219 128.3119
299.5040 121.3270
299.9861 114.7662
300.4682 108.8699
300.9503 103.2058
301.4324 97.02917
301.9146 90.54762
302.3967 84.35500
302.8788 78.76476
303.3609 73.75653
303.8430 69.55782
304.3251 66.37151
304.8073 63.33633
305.2894 59.33797
305.7715 54.83057
306.2536 50.80592
306.7357 48.19873
307.2178 46.14250
307.7000 43.85359
308.1821 41.26611
308.6642 38.46048
309.1463 34.97876
309.6284 31.40894
310.1105 28.62222
310.5927 27.67001
311.0748 27.18500
311.5569 26.25363
312.0390 24.84807
312.5211 23.26746
313.0032 21.62100
313.4854 19.89580
313.9675 18.10065
314.4496 16.00772
314.9317 14.06332
315.4138 12.39325
315.8959 11.02028
316.3781 10.01051
316.8602 9.589752
317.3423 9.443573
317.8244 9.399384
318.3065 9.903366
318.7886 9.815010
319.2708 8.158829
319.7529 5.538170
320.2350 3.645363
320.7171 3.391487
321.1992 3.699944
321.6813 4.162514
322.1635 5.038292
322.6456 5.343285
323.1277 4.406059
323.6098 2.853439
324.0919 1.729279
324.5740 1.682388
325.0562 1.656670
325.5383 1.285103
326.0204 0.4235920
326.5025 0.2609560
326.9846 0.7623600
327.4667 1.048508
327.9489 1.089561
328.4310 0.4856640
328.9131 8.6143002E-02
329.3952 0.1676030
329.8773 0.7503590
330.3594 0.8842700
330.8416 7.0595004E-02
331.3237 0.7729420
331.8058 0.9507450
332.2879 0.1544880
332.7700 0.8688510
333.2521 0.9308010
333.7343 0.4810940
334.2164 0.2031400
334.6985 0.1857150
335.1806 0.2069400
335.6627 0.1050420
336.1448 0.2662960
336.6270 0.2692340
337.1091 0.2690430
337.5912 1.064117
338.0733 1.518822
338.5554 1.535721
339.0375 1.509857
339.5197 1.600731
340.0018 1.814026
340.4839 1.968971
340.9660 2.004173
341.4481 2.106071
341.9302 2.637764
342.4124 3.656731
342.8945 4.419640
343.3766 4.824028
343.8587 4.797600
344.3408 3.666626
344.8229 1.243271
345.3051 0.9607010
345.7872 1.257225
346.2693 6.3262999E-02
346.7514 1.084846
347.2335 1.397606
347.7156 1.224998
348.1978 0.9158550
348.6799 0.4743350
349.1620 3.8795002E-02
349.6441 0.6979830
350.1262 1.393921
350.6083 1.844688
351.0905 1.993416
351.5726 1.997421
352.0547 1.931503
352.5368 1.851440
353.0189 1.926826
353.5010 2.083069
353.9832 2.516182
354.4653 3.724457
354.9474 5.775101
355.4295 7.548813
355.9116 7.949478
356.3937 7.555435
356.8759 7.229141
357.3580 7.140808
357.8401 7.343857
358.3222 8.073868
358.8043 9.233940
359.2864 10.20577
359.7686 10.20938
360.2507 10.12383
360.7328 10.74452
361.2149 12.64288
361.6970 14.60197
362.1791 16.29482
362.6613 17.69542
363.1434 18.74594
363.6255 19.22691
364.1076 19.51132
364.5897 19.68817
365.0718 19.63673
365.5540 19.92554
366.0361 20.82005
366.5182 22.05191
367.0003 23.29921
367.4824 24.42102
367.9645 25.66525
368.4467 27.20281
368.9288 29.03439
369.4109 30.58210
369.8930 31.48011
370.3751 32.38052
370.8572 33.77497
371.3394 36.28590
371.8215 38.20235
372.3036 39.17812
372.7857 39.47708
373.2678 40.02664
373.7499 40.81853
374.2321 41.88078
374.7142 43.26147
375.1963 45.05054
375.6784 46.79520
376.1605 48.44617
376.6426 50.10122
377.1248 51.84936
377.6069 53.71101
378.0890 55.63181
378.5711 57.49515
379.0532 59.37663
379.5353 61.76961
380.0175 64.76386
380.4996 67.93301
380.9817 70.76203
381.4638 73.31942
381.9459 76.41132
382.4280 80.43127
382.9102 84.71651
383.3923 87.62831
383.8744 89.33209
384.3565 91.26074
384.8386 94.67178
385.3207 98.89832
385.8029 102.2578
386.2850 104.4575
386.7671 106.8323
387.2492 111.0788
387.7313 116.5807
388.2134 121.8797
388.6956 126.2444
389.1777 130.0874
389.6598 133.7834
390.1419 137.3216
390.6240 140.7007
391.1061 144.1982
391.5883 147.5601
392.0704 150.4553
392.5525 152.3621
393.0346 154.3509
393.5167 157.1072
393.9988 160.3992
394.4810 163.5445
394.9631 166.6477
395.4452 169.2179
395.9273 171.0049
396.4094 171.9030
396.8915 172.3741
397.3737 172.1192
397.8558 171.5853
398.3379 171.3372
398.8200 172.4884
399.3021 172.8011
399.7842 171.6116
400.2664 168.8938
400.7485 166.1575
401.2306 163.8184
401.7127 161.1608
402.1948 157.7336
402.6769 153.3284
403.1591 148.8077
403.6412 143.9139
404.1233 138.8651
404.6054 134.2000
405.0875 130.0789
405.5696 126.2235
406.0518 122.7459
406.5339 119.6913
407.0160 115.6040
407.4981 110.2558
407.9802 104.6379
408.4623 100.0526
408.9445 96.45775
409.4266 92.63165
409.9087 88.17097
410.3908 83.36206
410.8729 78.84698
411.3550 74.60963
411.8372 70.68546
412.3193 67.13651
412.8014 63.87653
413.2835 60.65160
413.7656 57.37752
414.2477 54.24267
414.7299 51.54604
415.2120 49.15899
415.6941 46.85290
416.1762 44.44492
416.6583 42.07901
417.1404 39.70702
417.6226 37.33470
418.1047 35.55417
418.5868 35.36404
419.0689 35.60033
419.5510 35.14000
420.0331 33.42803
420.5153 31.31821
420.9974 28.85097
421.4795 26.21658
421.9616 23.99796
422.4437 22.43289
422.9258 21.21323
423.4080 20.37582
423.8901 20.18954
424.3722 19.37599
424.8543 16.97858
425.3364 14.32774
425.8185 12.76023
426.3007 13.15287
426.7828 13.33986
427.2649 13.03740
427.7470 12.28512
428.2291 11.26117
428.7112 9.786972
429.1934 8.362083
429.6755 7.224648
430.1576 6.400909
430.6397 5.790245
431.1218 5.451508
431.6039 5.223824
432.0861 4.786423
432.5682 4.114044
433.0503 3.645439
433.5324 3.629929
434.0145 3.913208
434.4966 3.938881
434.9788 3.701912
435.4609 3.397896
435.9430 3.277336
436.4251 3.220436
436.9072 2.824196
437.3893 1.880028
437.8715 0.9250110
438.3536 0.6748580
438.8357 0.9287640
439.3178 1.125931
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