#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:44:52 +0300 (Thu, 26 Apr 2018) $
#$Revision: 554 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100010.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_8100010
loop_
_publ_author_name
'Ferraris, G.'
'Gula, A.'
'Ivaldi, G.'
'Nespolo, M.'
'Raade, G.'
_publ_section_title
;
 Crystal structure of kristiansenite: a case of class IIB twinning by
 metric merohedry Locality: amazonite pegmatite, Heftetjern, Tordal,
 Telemark, Norway
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              442
_journal_page_last               448
_journal_volume                  216
_journal_year                    2001
_chemical_compound_source        R090022
_chemical_formula_sum            'Ca4 Fe0.41 H2 O28 Sc1.52 Si8 Sn2.07'
_chemical_name_mineral           Kristiansenite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C 1'
_cell_angle_alpha                90.01
_cell_angle_beta                 109.10
_cell_angle_gamma                90.00
_cell_length_a                   10.028
_cell_length_b                   8.408
_cell_length_c                   13.339
_cell_volume                     1062.768
_exptl_crystal_density_diffrn    3.662
_cod_original_formula_sum        'Ca4 Sn2.07 Fe.41 Sc1.52 Si8 O28 H2'
_cod_database_code               9011523
_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            R090022.rod
_rod_data_source.block           3500000
_rod_database.code               8100010
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 9011523 COD http://www.crystallography.net/cod/9011523.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
102.5014 0.0000000E+00
102.9835 9.9120997E-02
103.4656 0.7991940
103.9478 3.036346
104.4299 6.206329
104.9120 9.093597
105.3941 11.67557
105.8762 14.30811
106.3583 14.94003
106.8405 12.77362
107.3226 10.07050
107.8047 7.231750
108.2868 4.372131
108.7689 2.344971
109.2510 2.365051
109.7332 4.656250
110.2153 8.399261
110.6974 13.62711
111.1795 20.04361
111.6616 27.63617
112.1437 36.86102
112.6259 46.16049
113.1080 53.89685
113.5901 60.15323
114.0722 65.68802
114.5543 71.00418
115.0364 76.38928
115.5185 81.41187
116.0007 85.85065
116.4828 90.26215
116.9649 94.83466
117.4470 99.99966
117.9291 106.4796
118.4112 114.1627
118.8934 121.7520
119.3755 129.1104
119.8576 137.1801
120.3397 144.2754
120.8218 149.7220
121.3039 153.8942
121.7861 156.4245
122.2682 156.6082
122.7503 155.5457
123.2324 150.8716
123.7145 141.0768
124.1966 127.9228
124.6788 113.7390
125.1609 99.49861
125.6430 85.34418
126.1251 72.54971
126.6072 60.50403
127.0893 49.92648
127.5715 41.47276
128.0536 34.91428
128.5357 29.23221
129.0178 23.77132
129.4999 18.62700
129.9821 13.97064
130.4642 9.736481
130.9463 5.998016
131.4284 2.875076
131.9105 0.4358370
132.3926 1.595657
132.8748 3.512878
133.3569 5.209747
133.8390 6.327179
134.3211 6.597275
134.8032 6.156448
135.2853 5.448349
135.7674 4.401062
136.2496 3.149826
136.7317 1.735901
137.2138 0.1964720
137.6959 1.386505
138.1780 3.201447
138.6601 5.379227
139.1423 6.385437
139.6244 4.332138
140.1065 2.635529
140.5886 2.554672
141.0707 4.151825
141.5528 6.798309
142.0350 9.807053
142.5171 13.25777
142.9992 16.95041
143.4813 20.56726
143.9634 24.55185
144.4455 29.43045
144.9277 35.24332
145.4098 41.44501
145.8919 47.16252
146.3740 52.19785
146.8561 57.03438
147.3382 60.97238
147.8204 64.95618
148.3025 70.10693
148.7846 76.82843
149.2667 84.89200
149.7488 93.93845
150.2309 103.4770
150.7131 114.7712
151.1952 128.3490
151.6773 144.0847
152.1594 161.5089
152.6415 181.0876
153.1236 201.9084
153.6058 223.1042
154.0879 245.4598
154.5700 265.5184
155.0521 281.1421
155.5342 292.3613
156.0163 298.0492
156.4985 295.3082
156.9806 287.4820
157.4627 276.1107
157.9448 261.1028
158.4269 244.4934
158.9090 228.7629
159.3912 213.3834
159.8733 200.6049
160.3554 191.6782
160.8375 185.0947
161.3196 180.1596
161.8017 176.6000
162.2839 174.5255
162.7660 174.3723
163.2481 177.5125
163.7302 180.9536
164.2123 184.1844
164.6944 187.4578
165.1766 191.0638
165.6587 195.1785
166.1408 199.7642
166.6229 204.8098
167.1050 210.1959
167.5871 216.2068
168.0693 222.7226
168.5514 229.9302
169.0335 237.9995
169.5156 246.8342
169.9977 256.6923
170.4798 269.7470
170.9620 285.7056
171.4441 304.2842
171.9262 325.9040
172.4083 350.2088
172.8904 376.1010
173.3725 402.8681
173.8547 430.5432
174.3368 459.0354
174.8189 490.7881
175.3010 521.8484
175.7831 550.9238
176.2652 578.1911
176.7474 598.3858
177.2295 606.9918
177.7116 605.0771
178.1937 594.0919
178.6758 570.4135
179.1579 539.1602
179.6401 506.2787
180.1222 470.5871
180.6043 437.2708
181.0864 409.5450
181.5685 386.1805
182.0506 366.1133
182.5328 348.7415
183.0149 334.3232
183.4970 323.6782
183.9791 317.6195
184.4612 314.7246
184.9433 314.5444
185.4255 316.4370
185.9076 319.4353
186.3897 323.1182
186.8718 327.4138
187.3539 331.6350
187.8360 335.9490
188.3182 339.9828
188.8003 344.2885
189.2824 348.2397
189.7645 350.7794
190.2466 350.8489
190.7287 348.2894
191.2109 345.3524
191.6930 341.5461
192.1751 337.9400
192.6572 334.3143
193.1393 331.1422
193.6214 329.4705
194.1036 330.3718
194.5857 334.2347
195.0678 337.5260
195.5499 340.9787
196.0320 343.3640
196.5141 344.8473
196.9963 344.9421
197.4784 342.3375
197.9605 335.9837
198.4426 325.5156
198.9247 311.6774
199.4068 292.9066
199.8890 272.3596
200.3711 251.3885
200.8532 230.2731
201.3353 209.8152
201.8174 190.3487
202.2995 172.0565
202.7817 156.2802
203.2638 143.7437
203.7459 133.3283
204.2280 123.9860
204.7101 115.5740
205.1922 108.6662
205.6744 104.1267
206.1565 101.6340
206.6386 100.0375
207.1207 99.35062
207.6028 99.39337
208.0849 100.0956
208.5671 101.6388
209.0492 103.1154
209.5313 103.9016
210.0134 104.1229
210.4955 103.8426
210.9776 102.9821
211.4598 101.5157
211.9419 99.38052
212.4240 96.17725
212.9061 93.36917
213.3882 91.51468
213.8703 90.60254
214.3525 90.73975
214.8346 92.02695
215.3167 94.40732
215.7988 97.74377
216.2809 102.5257
216.7630 107.5954
217.2451 112.1856
217.7273 116.6794
218.2094 121.7602
218.6915 127.8688
219.1736 134.9070
219.6557 142.2535
220.1378 149.9926
220.6200 157.9478
221.1021 165.5980
221.5842 173.4306
222.0663 182.4024
222.5484 193.3176
223.0305 205.8960
223.5127 217.4770
223.9948 228.7119
224.4769 237.9149
224.9590 244.9237
225.4411 249.6713
225.9232 251.9936
226.4054 251.6964
226.8875 248.9340
227.3696 245.3593
227.8517 240.6016
228.3338 235.4066
228.8159 229.6051
229.2981 223.4933
229.7802 217.7151
230.2623 212.7496
230.7444 208.4120
231.2265 202.6736
231.7086 195.4920
232.1908 187.1207
232.6729 176.7922
233.1550 165.3016
233.6371 154.1945
234.1192 144.5203
234.6013 135.9341
235.0835 125.7957
235.5656 112.3268
236.0477 99.48700
236.5298 88.38559
237.0119 78.80969
237.4940 70.10486
237.9762 61.94037
238.4583 54.37552
238.9404 47.68027
239.4225 42.02448
239.9046 36.85782
240.3867 32.08447
240.8689 27.68085
241.3510 23.55292
241.8331 19.54810
242.3152 15.93839
242.7973 13.49069
243.2794 12.77051
243.7616 12.09659
244.2437 10.76697
244.7258 8.925873
245.2079 7.037811
245.6900 5.376648
246.1721 3.663177
246.6543 1.184296
247.1364 2.532532
247.6185 5.680664
248.1006 7.104340
248.5827 7.149689
249.0648 7.057556
249.5470 7.202057
250.0291 7.427826
250.5112 7.556732
250.9933 7.620941
251.4754 7.456635
251.9576 6.901184
252.4397 6.019501
252.9218 5.088898
253.4039 4.247742
253.8860 3.284271
254.3681 1.835602
254.8503 0.1023250
255.3324 1.736694
255.8145 2.315338
256.2966 2.071320
256.7787 2.272919
257.2608 3.560852
257.7430 4.770294
258.2251 4.876312
258.7072 4.011627
259.1893 3.047760
259.6714 2.612549
260.1535 2.585449
260.6357 2.269592
261.1178 1.498322
261.5999 0.5484310
262.0820 0.5225220
262.5641 1.632843
263.0462 2.538147
263.5284 2.946533
264.0105 2.960510
264.4926 3.223785
264.9747 3.926544
265.4568 4.613861
265.9389 5.072083
266.4211 5.357513
266.9032 5.620270
267.3853 6.146515
267.8674 6.712708
268.3495 6.226715
268.8316 3.906403
269.3138 1.677216
269.7959 0.4227600
270.2780 0.3249510
270.7601 1.224518
271.2422 2.566437
271.7243 4.358307
272.2065 6.579376
272.6886 9.059998
273.1707 12.33859
273.6528 17.04153
274.1349 22.31021
274.6170 27.00400
275.0992 30.56448
275.5813 33.60376
276.0634 37.68631
276.5455 43.53961
277.0276 49.12393
277.5097 53.89005
277.9919 58.35730
278.4740 63.16269
278.9561 68.54785
279.4382 73.89789
279.9203 77.97324
280.4024 79.90689
280.8846 82.35605
281.3667 85.59811
281.8488 89.35034
282.3309 93.61270
282.8130 98.30560
283.2951 102.9935
283.7773 106.9048
284.2594 109.4328
284.7415 112.7149
285.2236 117.0735
285.7057 121.8767
286.1878 127.1013
286.6700 132.5338
287.1521 137.6039
287.6342 141.5533
288.1163 143.9467
288.5984 146.8173
289.0805 150.2045
289.5627 153.9655
290.0448 158.3606
290.5269 163.1672
291.0090 167.7766
291.4911 171.6948
291.9732 174.9258
292.4554 177.2971
292.9375 179.5553
293.4196 180.2433
293.9017 178.6189
294.3838 175.0086
294.8659 170.0512
295.3481 164.1036
295.8302 157.2241
296.3123 150.5321
296.7944 145.2127
297.2765 138.7618
297.7586 130.0382
298.2408 120.0023
298.7229 110.0393
299.2050 100.9279
299.6871 92.59875
300.1692 84.83630
300.6513 77.19031
301.1335 70.86844
301.6156 66.52682
302.0977 63.37119
302.5798 60.53732
303.0619 57.69629
303.5440 55.09082
304.0262 53.24219
304.5083 53.01019
304.9904 52.16095
305.4725 50.31793
305.9546 48.15103
306.4367 46.11850
306.9189 44.35706
307.4010 42.84335
307.8831 41.58234
308.3652 40.71072
308.8473 39.76566
309.3294 38.69870
309.8116 37.64194
310.2937 36.54535
310.7758 35.48904
311.2579 34.75333
311.7400 34.67041
312.2221 35.36667
312.7043 35.95898
313.1864 36.62695
313.6685 36.92996
314.1506 36.27832
314.6327 35.08362
315.1148 34.30887
315.5970 34.68597
316.0791 36.13602
316.5612 37.57806
317.0433 38.25665
317.5254 39.78189
318.0075 43.04227
318.4897 47.25613
318.9718 51.14200
319.4539 54.01303
319.9360 56.35233
320.4181 59.82672
320.9002 65.83356
321.3824 71.26767
321.8645 75.12790
322.3466 78.75259
322.8287 83.76328
323.3108 90.58749
323.7929 98.07571
324.2751 104.0884
324.7572 107.2740
325.2393 111.6044
325.7214 117.7317
326.2035 124.4161
326.6856 131.0091
327.1678 137.3355
327.6499 143.5170
328.1320 149.6949
328.6141 155.7871
329.0962 162.3120
329.5783 169.2740
330.0605 176.5992
330.5426 184.7861
331.0247 193.3868
331.5068 201.2300
331.9889 207.3291
332.4710 211.8695
332.9532 217.3232
333.4353 224.6383
333.9174 232.0463
334.3995 239.3138
334.8816 246.3795
335.3637 253.2252
335.8459 259.8068
336.3280 266.1287
336.8101 272.0756
337.2922 277.6464
337.7743 282.7833
338.2564 286.7745
338.7386 290.6890
339.2206 295.6464
339.7028 301.8825
340.1849 308.5017
340.6670 314.3138
341.1491 319.5033
341.6312 323.6078
342.1133 325.7646
342.5955 327.4876
343.0776 329.9986
343.5597 333.0368
344.0418 335.2104
344.5239 335.1421
345.0060 332.7198
345.4882 329.8320
345.9703 326.4971
346.4524 322.7419
346.9345 317.9390
347.4166 312.7913
347.8987 308.4293
348.3809 305.4968
348.8630 303.9278
349.3451 303.6667
349.8272 306.0395
350.3093 307.6588
350.7914 307.0576
351.2736 305.8689
351.7557 305.4394
352.2378 306.2516
352.7199 308.5416
353.2020 313.1371
353.6841 321.1491
354.1663 328.0574
354.6484 332.5790
355.1305 336.5013
355.6126 340.4180
356.0947 344.5849
356.5768 349.4330
357.0590 355.4704
357.5411 362.6911
358.0232 370.3912
358.5053 379.1062
358.9874 387.7095
359.4695 395.0686
359.9517 401.9629
360.4338 409.9898
360.9159 420.2838
361.3980 432.2242
361.8801 444.2102
362.3622 456.4839
362.8444 468.1115
363.3265 478.4422
363.8086 488.1720
364.2907 498.1790
364.7728 508.8911
365.2549 519.2523
365.7371 528.4413
366.2192 536.6902
366.7013 541.9257
367.1834 543.2485
367.6655 541.3907
368.1476 537.1309
368.6298 530.4437
369.1119 520.6896
369.5940 507.3150
370.0761 490.4758
370.5582 470.6024
371.0403 446.5713
371.5225 421.5375
372.0046 396.9549
372.4867 373.0641
372.9688 350.2350
373.4509 329.0398
373.9330 308.8536
374.4152 288.4778
374.8973 267.7969
375.3794 248.5830
375.8615 232.3527
376.3436 218.0689
376.8257 203.9639
377.3079 189.6264
377.7900 176.0577
378.2721 164.2402
378.7542 153.8744
379.2363 143.6907
379.7184 133.2916
380.2006 122.9455
380.6827 112.6467
381.1648 102.3780
381.6469 93.31017
382.1290 86.51729
382.6111 80.81714
383.0933 74.60654
383.5754 67.66190
384.0575 60.50027
384.5396 53.03069
385.0217 45.58844
385.5038 39.76956
385.9860 37.16086
386.4681 34.83255
386.9502 30.70042
387.4323 25.28841
387.9144 20.46924
388.3965 17.26259
388.8787 15.02634
389.3608 12.04654
389.8429 7.853806
390.3250 4.003845
390.8071 0.8399810
391.2892 1.831299
391.7714 4.192017
392.2535 6.289139
392.7356 8.190933
393.2177 9.957550
393.6998 11.58234
394.1819 13.05681
394.6641 14.64442
395.1462 15.87648
395.6283 16.42921
396.1104 16.38123
396.5925 15.92610
397.0746 15.12706
397.5568 14.11259
398.0389 13.59467
398.5210 14.66422
399.0031 14.91025
399.4852 13.79225
399.9673 11.84407
400.4495 9.562180
400.9316 7.132248
401.4137 4.556107
401.8958 1.823425
402.3779 1.126587
402.8600 4.074219
403.3422 6.706451
403.8243 9.629074
404.3064 13.11263
404.7885 17.16505
405.2706 21.72662
405.7527 26.77383
406.2349 32.27437
406.7170 37.72357
407.1991 42.78152
407.6812 48.26462
408.1633 54.58322
408.6454 61.27800
409.1276 67.72931
409.6097 73.68301
410.0918 79.74545
410.5739 86.91139
411.0560 95.29962
411.5381 104.0116
412.0203 112.9020
412.5024 122.0999
412.9845 131.7872
413.4666 141.8515
413.9487 151.9043
414.4308 161.5689
414.9130 170.9595
415.3951 180.3982
415.8772 189.6628
416.3593 199.5286
416.8414 211.0449
417.3235 223.2504
417.8057 234.7815
418.2878 245.0093
418.7699 255.1085
419.2520 266.2697
419.7341 278.4213
420.2162 290.8568
420.6984 303.1250
421.1805 315.8607
421.6626 329.6414
422.1447 344.5071
422.6268 360.2684
423.1089 378.2570
423.5911 396.4760
424.0732 412.2578
424.5553 425.2451
425.0374 436.8059
425.5195 448.2153
426.0016 458.9206
426.4838 466.5006
426.9659 471.8083
427.4480 473.2605
427.9301 469.4520
428.4122 461.2883
428.8943 450.3471
429.3765 437.0750
429.8586 422.1709
430.3407 406.7284
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