#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:36:00 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1179 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100056.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_8100056
loop_
_publ_author_name
'Margulis, T. N.'
'Templeton, D. H.'
_publ_section_title
;
 Crystal structure and hydrogen bonding of magnesium ammonium sulfate
 hexahydrate
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              344
_journal_page_last               357
_journal_paper_doi               10.1524/zkri.1962.117.5-6.344
_journal_volume                  117
_journal_year                    1962
_chemical_compound_source        R070597
_chemical_formula_sum            'H20 Mg N2 O14 S2'
_chemical_name_mineral           Boussingaultite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.14
_cell_angle_gamma                90
_cell_length_a                   9.324
_cell_length_b                   12.597
_cell_length_c                   6.211
_cell_volume                     697.110
_exptl_crystal_density_diffrn    1.718
_cod_original_formula_sum        'Mg S2 O14 N2 H20'
_cod_database_code               9008087
_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            R070597.rod
_rod_data_source.block           3500000
_rod_database.code               8100056
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 9008087 COD http://www.crystallography.net/cod/9008087.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
137.5867 0.0000000E+00
138.0688 33.95117
138.5510 17.44336
139.0331 12.59570
139.5152 15.35547
139.9973 2.855469
140.4794 35.08594
140.9615 80.73828
141.4437 140.6777
141.9258 216.4102
142.4079 306.4902
142.8900 410.4824
143.3721 515.3145
143.8542 640.4336
144.3364 806.4941
144.8185 1010.676
145.3006 1221.547
145.7827 1401.326
146.2648 1531.844
146.7469 1705.342
147.2291 1959.393
147.7112 2243.391
148.1933 2502.043
148.6754 2721.723
149.1575 2918.973
149.6396 3114.225
150.1218 3304.783
150.6039 3503.066
151.0860 3739.693
151.5681 3991.600
152.0502 4192.916
152.5324 4313.014
153.0145 4374.717
153.4966 4423.205
153.9787 4459.160
154.4608 4479.961
154.9429 4488.412
155.4251 4485.252
155.9072 4451.971
156.3893 4360.869
156.8714 4243.174
157.3535 4121.324
157.8356 3998.322
158.3178 3879.018
158.7999 3773.443
159.2820 3687.793
159.7641 3599.652
160.2462 3496.037
160.7283 3387.570
161.2105 3286.213
161.6926 3197.725
162.1747 3120.133
162.6568 3048.947
163.1389 2998.963
163.6210 2937.086
164.1032 2833.771
164.5853 2713.990
165.0674 2621.002
165.5495 2592.646
166.0316 2631.699
166.5137 2648.650
166.9959 2617.328
167.4780 2587.744
167.9601 2575.533
168.4422 2580.691
168.9243 2595.541
169.4064 2612.672
169.8886 2631.270
170.3707 2656.795
170.8528 2684.836
171.3349 2721.217
171.8170 2767.436
172.2991 2824.605
172.7813 2896.141
173.2634 2988.871
173.7455 3122.322
174.2276 3234.891
174.7097 3309.891
175.1918 3371.488
175.6740 3442.771
176.1561 3530.789
176.6382 3628.422
177.1203 3725.232
177.6024 3827.904
178.0845 3914.875
178.5667 3974.629
179.0488 4016.551
179.5309 4054.180
180.0130 4088.855
180.4951 4128.826
180.9772 4193.080
181.4594 4290.982
181.9415 4388.490
182.4236 4481.547
182.9057 4566.531
183.3878 4623.391
183.8699 4617.938
184.3521 4576.711
184.8342 4549.582
185.3163 4543.215
185.7984 4533.457
186.2805 4505.400
186.7626 4460.379
187.2448 4394.883
187.7269 4288.490
188.2090 4166.561
188.6911 4064.320
189.1732 4003.672
189.6553 3950.566
190.1375 3856.500
190.6196 3712.152
191.1017 3555.830
191.5838 3396.602
192.0659 3238.676
192.5480 3082.945
193.0302 2924.504
193.5123 2773.340
193.9944 2658.131
194.4765 2595.518
194.9586 2542.486
195.4408 2479.838
195.9229 2413.584
196.4050 2338.365
196.8871 2246.182
197.3692 2141.705
197.8513 2054.096
198.3335 1998.301
198.8156 1943.160
199.2977 1877.699
199.7798 1804.939
200.2619 1730.469
200.7440 1657.168
201.2262 1584.578
201.7083 1527.699
202.1904 1521.035
202.6725 1504.158
203.1546 1452.787
203.6367 1370.809
204.1189 1274.463
204.6010 1178.289
205.0831 1079.045
205.5652 1015.102
206.0473 1014.260
206.5294 1022.723
207.0116 1030.725
207.4937 1028.385
207.9758 995.3398
208.4579 902.1621
208.9400 706.9434
209.4221 591.2188
209.9043 602.3379
210.3864 640.8340
210.8685 651.1621
211.3506 623.9258
211.8327 575.4414
212.3148 521.9688
212.7970 439.1641
213.2791 422.6426
213.7612 516.3379
214.2433 641.3496
214.7254 741.1895
215.2075 802.8984
215.6897 838.1133
216.1718 854.3965
216.6539 811.5332
217.1360 825.9531
217.6181 931.6152
218.1002 1082.219
218.5824 1258.994
219.0645 1456.533
219.5466 1610.674
220.0287 1601.510
220.5108 1364.855
220.9929 1125.682
221.4751 893.0000
221.9572 679.7051
222.4393 504.7988
222.9214 373.1777
223.4035 273.4219
223.8856 193.8887
224.3678 130.9805
224.8499 94.91016
225.3320 109.5996
225.8141 149.6582
226.2962 169.4492
226.7783 153.8984
227.2605 111.1094
227.7426 46.94727
228.2247 57.34961
228.7068 127.7949
229.1889 109.0547
229.6710 33.78125
230.1532 14.65039
230.6353 1.544922
231.1174 44.74219
231.5995 72.95312
232.0816 81.79297
232.5637 81.49023
233.0459 75.77148
233.5280 64.56445
234.0101 48.57227
234.4922 31.44336
234.9743 4.060547
235.4564 50.42578
235.9386 145.4453
236.4207 227.9902
236.9028 254.0859
237.3849 231.7559
237.8670 216.0293
238.3491 229.6230
238.8313 258.4805
239.3134 279.3008
239.7955 287.8203
240.2776 299.1602
240.7597 333.4004
241.2418 388.1484
241.7240 421.9531
242.2061 396.3418
242.6882 359.0371
243.1703 372.0879
243.6524 453.5312
244.1345 541.8887
244.6167 583.4004
245.0988 577.7402
245.5809 560.1875
246.0630 532.7207
246.5451 504.5996
247.0272 487.9668
247.5094 488.1875
247.9915 485.4531
248.4736 456.1660
248.9557 398.1133
249.4378 343.7246
249.9199 293.9102
250.4021 258.3223
250.8842 250.8828
251.3663 277.8457
251.8484 313.1699
252.3305 333.7012
252.8126 339.8867
253.2948 327.3379
253.7769 270.2734
254.2590 207.3809
254.7411 169.5039
255.2232 164.0469
255.7053 173.2930
256.1875 182.4004
256.6696 193.4961
257.1517 190.4082
257.6338 158.7695
258.1159 115.6172
258.5981 69.47656
259.0802 21.54492
259.5623 23.49023
260.0444 65.05664
260.5265 107.3320
261.0086 123.3262
261.4908 69.50391
261.9729 7.158203
262.4550 22.38281
262.9371 9.705078
263.4192 21.39648
263.9013 48.68555
264.3835 74.05859
264.8656 84.20117
265.3477 59.31055
265.8298 27.83789
266.3119 8.025391
266.7940 3.562500
267.2762 2.902344
267.7583 10.82617
268.2404 42.38867
268.7225 62.11523
269.2046 60.79102
269.6867 47.65625
270.1689 19.60547
270.6510 22.55664
271.1331 58.59961
271.6152 56.82617
272.0973 6.453125
272.5794 20.55859
273.0616 16.41016
273.5437 61.05469
274.0258 81.17871
274.5079 73.07031
274.9900 57.66895
275.4721 62.73730
275.9543 94.71875
276.4364 106.0713
276.9185 62.41406
277.4006 16.21289
277.8827 5.285156
278.3648 3.4180000E-02
278.8470 15.49512
279.3291 30.57520
279.8112 47.69141
280.2933 44.77734
280.7754 10.57520
281.2575 63.28418
281.7397 81.14258
282.2218 65.95605
282.7039 46.16602
283.1860 49.22852
283.6681 76.91211
284.1502 103.3379
284.6324 135.2100
285.1145 157.6465
285.5966 152.3301
286.0787 125.4756
286.5608 106.0020
287.0429 133.0762
287.5251 209.0254
288.0072 257.5479
288.4893 246.7822
288.9714 235.8682
289.4535 250.4268
289.9356 288.4648
290.4178 337.9424
290.8999 401.0771
291.3820 475.7061
291.8641 512.6650
292.3462 478.4766
292.8283 444.6777
293.3105 439.1934
293.7926 458.3643
294.2747 491.0654
294.7568 534.1123
295.2389 585.5625
295.7210 632.9268
296.2032 672.2549
296.6853 713.5273
297.1674 771.6016
297.6495 834.0215
298.1316 874.5957
298.6137 865.0938
299.0959 826.5381
299.5780 842.7959
300.0601 959.8711
300.5422 1048.663
301.0243 1040.171
301.5064 978.1338
301.9886 923.4844
302.4707 903.2051
302.9528 909.0801
303.4349 924.1758
303.9170 950.3281
304.3991 981.6318
304.8813 1024.689
305.3634 1068.332
305.8455 1096.001
306.3276 1095.527
306.8097 1088.129
307.2918 1114.918
307.7740 1189.218
308.2561 1250.054
308.7382 1262.633
309.2203 1256.088
309.7024 1255.344
310.1845 1268.333
310.6667 1283.896
311.1488 1284.381
311.6309 1266.288
312.1130 1259.047
312.5951 1289.125
313.0772 1324.294
313.5594 1332.148
314.0415 1304.079
314.5236 1273.962
315.0057 1279.422
315.4878 1319.688
315.9699 1348.789
316.4521 1357.451
316.9342 1346.154
317.4163 1306.784
317.8984 1237.269
318.3805 1174.842
318.8626 1156.390
319.3448 1178.114
319.8269 1192.229
320.3090 1185.128
320.7911 1165.946
321.2732 1144.247
321.7553 1120.184
322.2375 1093.297
322.7196 1063.916
323.2017 1034.486
323.6838 1004.221
324.1659 968.3018
324.6480 938.5283
325.1302 933.7432
325.6123 948.0840
326.0944 953.1797
326.5765 929.3730
327.0586 891.5410
327.5407 863.6885
328.0229 847.9580
328.5050 834.1182
328.9871 815.7676
329.4692 796.3789
329.9513 783.1904
330.4334 789.3525
330.9156 788.1396
331.3977 743.3945
331.8798 656.7803
332.3619 584.0889
332.8440 564.7754
333.3261 589.3486
333.8083 611.5234
334.2904 650.1602
334.7725 674.0918
335.2546 645.2471
335.7367 574.0625
336.2188 519.5303
336.7010 516.6035
337.1831 546.3750
337.6652 550.6279
338.1473 520.6660
338.6294 488.1182
339.1115 451.5322
339.5937 417.8516
340.0758 410.3105
340.5579 442.9883
341.0400 493.1035
341.5221 507.9053
342.0042 465.2041
342.4864 442.3848
342.9685 470.6113
343.4506 519.1641
343.9327 551.3086
344.4148 557.0430
344.8969 546.9717
345.3791 534.9795
345.8612 520.1426
346.3433 501.7129
346.8254 461.7393
347.3075 431.5449
347.7896 445.3125
348.2718 501.8564
348.7539 562.9902
349.2360 589.2080
349.7181 574.4756
350.2002 566.2275
350.6823 562.1123
351.1645 565.4922
351.6466 581.6289
352.1287 607.5449
352.6108 635.7910
353.0929 661.1104
353.5750 683.2891
354.0572 697.3838
354.5393 697.2578
355.0214 696.2598
355.5035 691.6006
355.9856 689.1895
356.4677 699.2715
356.9499 727.8516
357.4320 768.3047
357.9141 798.5371
358.3962 806.9336
358.8783 821.6201
359.3604 865.4414
359.8426 906.2871
360.3247 905.9873
360.8068 854.0498
361.2889 783.7891
361.7710 752.7617
362.2531 778.4238
362.7353 796.4824
363.2174 807.6172
363.6995 806.3672
364.1816 776.7061
364.6637 723.3848
365.1458 679.5342
365.6280 689.4805
366.1101 759.4082
366.5922 798.2979
367.0743 783.5381
367.5564 756.9492
368.0385 736.7227
368.5207 721.0488
369.0028 702.4473
369.4849 677.2520
369.9670 645.3232
370.4491 604.7705
370.9312 550.3564
371.4134 498.0195
371.8955 459.2725
372.3776 426.9043
372.8597 388.8975
373.3418 333.6006
373.8239 280.1465
374.3061 259.9873
374.7882 276.7969
375.2703 292.4385
375.7524 290.3242
376.2345 278.8848
376.7166 269.3867
377.1988 263.3584
377.6809 257.4307
378.1630 252.0000
378.6451 245.4395
379.1272 226.9971
379.6093 184.2383
380.0915 143.6758
380.5736 148.7461
381.0557 202.4590
381.5378 247.1074
382.0199 266.2480
382.5020 264.8281
382.9842 243.3018
383.4663 200.6729
383.9484 157.8662
384.4305 134.7021
384.9126 133.0586
385.3947 138.1709
385.8769 153.1934
386.3590 172.0781
386.8411 206.3359
387.3232 246.1475
387.8053 247.0586
388.2874 169.1641
388.7696 28.35449
389.2517 43.19727
389.7338 6.133789
390.2159 52.55762
390.6980 63.54102
391.1801 52.12402
391.6623 37.33691
392.1444 27.15234
392.6265 21.65918
393.1086 21.49805
393.5907 33.41309
394.0728 40.58008
394.5550 35.62793
395.0371 31.09766
395.5192 41.92188
396.0013 67.60156
396.4834 89.81250
396.9655 84.46094
397.4477 44.15625
397.9298 15.88965
398.4119 4.976563
398.8940 1.582031
399.3761 9.250000
399.8582 22.13867
400.3404 26.75879
400.8225 9.517578
401.3046 21.29199
401.7867 23.19922
402.2688 30.07812
402.7509 63.81250
403.2331 40.84766
403.7152 8.137695
404.1973 49.80957
404.6794 74.74707
405.1615 84.09375
405.6436 84.38184
406.1258 77.44922
406.6079 31.81250
407.0900 115.9238
407.5721 259.4189
408.0542 286.6279
408.5363 187.8096
409.0185 77.24414
409.5006 9.564453
409.9827 18.72363
410.4648 5.792969
410.9469 60.13867
411.4290 129.4004
411.9112 152.1250
412.3933 134.8564
412.8754 110.8281
413.3575 77.17480
413.8396 45.07324
414.3217 24.73242
414.8039 15.84570
415.2860 12.37109
415.7681 10.14844
416.2502 10.80859
416.7323 22.21094
417.2144 45.33789
417.6966 75.93848
418.1787 120.7305
418.6608 170.2568
419.1429 209.8174
419.6250 234.4990
420.1071 249.3564
420.5893 262.2656
421.0714 265.7715
421.5535 283.5195
422.0356 328.3418
422.5177 375.9482
422.9998 415.2393
423.4820 442.6846
423.9641 454.2236
424.4462 441.1260
424.9283 403.0967
425.4104 396.0381
425.8925 443.3154
426.3747 498.2998
426.8568 544.4961
427.3389 592.2373
427.8210 660.9150
428.3031 763.0273
428.7852 878.3828
429.2674 958.6152
429.7495 987.0020
430.2316 1039.943
430.7137 1164.471
431.1958 1304.214
431.6779 1426.040
432.1601 1524.531
432.6422 1600.709
433.1243 1644.973
433.6064 1664.393
434.0885 1692.234
434.5706 1733.281
435.0528 1781.143
435.5349 1823.847
436.0170 1866.799
436.4991 1933.952
436.9812 2040.485
437.4633 2169.602
437.9455 2309.124
438.4276 2458.115
438.9097 2605.487
439.3918 2741.662
439.8739 2873.761
440.3560 3028.162
440.8382 3214.438
441.3203 3406.073
441.8024 3586.623
442.2845 3771.185
442.7666 3983.099
443.2487 4227.063
443.7309 4488.272
444.2130 4741.732
444.6951 4976.074
445.1772 5240.770
445.6593 5550.625
446.1414 5872.861
446.6236 6201.008
447.1057 6525.586
447.5878 6829.737
448.0699 7093.916
448.5520 7331.023
449.0341 7612.994
449.5163 7992.025
449.9984 8333.704
450.4805 8627.192
450.9626 8867.743
451.4447 9039.157
451.9268 9137.171
452.4090 9201.146
452.8911 9273.943
453.3732 9354.997
453.8553 9431.935
454.3374 9512.966
454.8195 9574.521
455.3017 9595.284
455.7838 9583.829
456.2659 9573.964
456.7480 9602.122
457.2301 9628.405
457.7122 9598.039
458.1944 9510.736
458.6765 9370.446
459.1586 9162.323
459.6407 8903.800
460.1229 8660.153
460.6050 8458.353
461.0871 8231.719
461.5692 7946.947
462.0513 7619.162
462.5334 7266.742
463.0156 6893.724
463.4977 6518.494
463.9798 6169.693
464.4619 5862.646
464.9440 5543.498
465.4261 5190.334
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1234.885 83.88965
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1279.239 0.2441410
1279.721 7.5195000E-02
1280.203 0.0000000E+00
