#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:40:51 +0300 (Thu, 24 May 2018) $
#$Revision: 770 $
#$URL: svn://172.16.1.111/rod/cif/2/20/00/2200001.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200001
loop_
_publ_author_name
'Uchida, Hinako'
'Downs, Robert T.'
'Thompson, Richard M.'
_publ_section_title
;
 Reinvestigation of eakerite, Ca~2~SnAl~2~Si~6~O~18~(OH)~2~&#x00B7;2H~2~O:
 H-atom positions by single-crystal X-ray diffraction and correlation with
 Raman spectroscopic data
;
_journal_coeditor_code           HB2229
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              47
_journal_page_last               49
_journal_paper_doi               10.1107/S1600536807002000
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        R060319
_chemical_formula_iupac          'Ca2 Sn Al2 Si6 O18 (O H)2, 2H2 O'
_chemical_formula_moiety         'Al2 H2 O20 Si6 Sn, 2(H2 O), 2(Ca)'
_chemical_formula_sum            'Al2 Ca2 H6 O22 Si6 Sn'
_chemical_formula_weight         779.40
_chemical_name_common            eakerite
_chemical_name_systematic
;
dicalcium tin dialuminosilicate dihydroxide dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.293(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8202(5)
_cell_length_b                   7.6963(3)
_cell_length_c                   7.4449(3)
_cell_volume                     888.92(6)
_cod_data_source_file            hb2229.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2212176
_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            R060319.rod
_rod_data_source.block           3500000
_rod_database.code               2200001
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 2212176 COD http://www.crystallography.net/cod/2212176.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
158.4706 0.0000000E+00
158.9528 2.564392
159.4349 2.806885
159.9170 0.2797850
160.3991 1.554260
160.8812 0.5257570
161.3633 3.019409
161.8455 8.216431
162.3276 14.45898
162.8097 21.14807
163.2918 29.97205
163.7739 41.99915
164.2560 55.09314
164.7382 60.74182
165.2203 63.67053
165.7024 67.67310
166.1845 73.59778
166.6666 81.78662
167.1487 91.07092
167.6309 101.4622
168.1130 112.6394
168.5951 123.6599
169.0772 135.2161
169.5593 146.0067
170.0414 155.3317
170.5236 163.9467
171.0057 169.2484
171.4878 168.5425
171.9699 162.9379
172.4520 155.7131
172.9341 147.8267
173.4163 139.6669
173.8984 131.3434
174.3805 121.7366
174.8626 113.7476
175.3447 110.5793
175.8268 111.5632
176.3090 113.7588
176.7911 115.5342
177.2732 117.0859
177.7553 118.8400
178.2374 121.5465
178.7195 123.7766
179.2017 122.6719
179.6838 118.6432
180.1659 115.5441
180.6480 116.7506
181.1301 121.1129
181.6122 126.1453
182.0944 131.6204
182.5765 137.0046
183.0586 141.4955
183.5407 144.9868
184.0228 148.1722
184.5049 151.1324
184.9871 154.1277
185.4692 157.9895
185.9513 163.8214
186.4334 170.4010
186.9155 174.3036
187.3976 175.2186
187.8798 176.5879
188.3619 183.2139
188.8440 194.2268
189.3261 203.4240
189.8082 208.4784
190.2903 210.2031
190.7725 211.3842
191.2546 212.0067
191.7367 212.3905
192.2188 213.0375
192.7009 213.9382
193.1830 214.5452
193.6652 215.2115
194.1473 215.6250
194.6294 213.7352
195.1115 209.5898
195.5936 203.0610
196.0757 193.1394
196.5579 179.7133
197.0400 166.3326
197.5221 154.1915
198.0042 143.3025
198.4863 133.1793
198.9684 123.6703
199.4506 115.3976
199.9327 109.4695
200.4148 105.9435
200.8969 103.7831
201.3790 103.1670
201.8611 104.1816
202.3433 103.5864
202.8254 100.7001
203.3075 97.23145
203.7896 96.40186
204.2717 98.68835
204.7538 101.0426
205.2360 102.1907
205.7181 102.0217
206.2002 101.4657
206.6823 100.3877
207.1644 99.07153
207.6465 98.00903
208.1287 97.19653
208.6108 96.67175
209.0929 96.56470
209.5750 97.01843
210.0571 97.20093
210.5392 96.94604
211.0214 96.63989
211.5035 97.14917
211.9856 98.70593
212.4677 100.4670
212.9498 102.0063
213.4319 103.1335
213.9140 104.7599
214.3962 106.9269
214.8783 109.5786
215.3604 112.4629
215.8425 115.4365
216.3246 118.0103
216.8067 121.7850
217.2889 127.5217
217.7710 131.5151
218.2531 133.2654
218.7352 133.4613
219.2173 133.7290
219.6994 134.0800
220.1816 134.4219
220.6637 134.7396
221.1458 135.0304
221.6279 135.2870
222.1100 135.2994
222.5921 135.3914
223.0743 136.5214
223.5564 139.0385
224.0385 142.0300
224.5206 144.9353
225.0027 147.5162
225.4848 150.8123
225.9670 154.4784
226.4491 158.9520
226.9312 165.6672
227.4133 175.3799
227.8954 186.0378
228.3775 196.3071
228.8597 205.5879
229.3418 216.4097
229.8239 229.2882
230.3060 243.5618
230.7881 257.1632
231.2702 270.6719
231.7524 282.8058
232.2345 293.1765
232.7166 303.2487
233.1987 308.3628
233.6808 307.2832
234.1629 301.5822
234.6451 295.3328
235.1272 289.0211
235.6093 281.8241
236.0914 273.0542
236.5735 261.4789
237.0556 250.7761
237.5378 240.6339
238.0199 231.5868
238.5020 225.0487
238.9841 221.9619
239.4662 220.4778
239.9483 219.7184
240.4305 219.7355
240.9126 219.5979
241.3947 219.0715
241.8768 218.3309
242.3589 218.1991
242.8410 220.1959
243.3232 220.9624
243.8053 218.9816
244.2874 213.6342
244.7695 206.7355
245.2516 198.0569
245.7337 187.8375
246.2159 176.4290
246.6980 162.8313
247.1801 149.2610
247.6622 136.4847
248.1443 124.4376
248.6264 113.8110
249.1086 105.2656
249.5907 97.79456
250.0728 89.07324
250.5549 77.74866
251.0370 67.10535
251.5191 58.48560
252.0013 52.29919
252.4834 47.10730
252.9655 43.37280
253.4476 40.34937
253.9297 36.41211
254.4118 30.30298
254.8940 25.64612
255.3761 24.03711
255.8582 26.36108
256.3403 28.22058
256.8224 29.52063
257.3046 30.44946
257.7867 31.23206
258.2688 31.83948
258.7509 32.45410
259.2330 33.13367
259.7151 33.91028
260.1973 34.84485
260.6794 36.18103
261.1615 37.44690
261.6436 37.78979
262.1257 36.84680
262.6078 35.86951
263.0900 35.02148
263.5721 34.18335
264.0542 34.54578
264.5363 36.24231
265.0184 38.94604
265.5005 42.51184
265.9827 47.21375
266.4648 51.79858
266.9469 55.75696
267.4290 59.03552
267.9111 62.86462
268.3932 67.44446
268.8754 72.19604
269.3575 76.07520
269.8396 78.46411
270.3217 82.46411
270.8038 88.96387
271.2859 97.94714
271.7681 107.9377
272.2502 119.4119
272.7323 130.9282
273.2144 140.5837
273.6965 148.1387
274.1786 155.6394
274.6608 164.4805
275.1429 173.8962
275.6250 178.8401
276.1071 179.3290
276.5892 175.3755
277.0714 165.7983
277.5535 149.9012
278.0356 134.4724
278.5177 120.3724
278.9998 107.7910
279.4819 97.92334
279.9641 91.09021
280.4462 85.32031
280.9283 78.33972
281.4104 70.07227
281.8925 65.01782
282.3746 64.49927
282.8568 67.14941
283.3389 69.31335
283.8210 70.94897
284.3031 72.34924
284.7852 74.25488
285.2673 76.49695
285.7495 76.68445
286.2316 74.44299
286.7137 70.05090
287.1958 63.16699
287.6779 53.66699
288.1600 44.85803
288.6422 39.62207
289.1243 37.27991
289.6064 33.15662
290.0885 26.47803
290.5706 18.79309
291.0527 12.38000
291.5349 7.217407
292.0170 2.804321
292.4991 1.426270
292.9812 5.147217
293.4633 6.754028
293.9454 5.869507
294.4276 4.095459
294.9097 2.918091
295.3918 2.450195
295.8739 3.401611
296.3560 7.777954
296.8381 13.67493
297.3203 16.37451
297.8024 15.63879
298.2845 13.20483
298.7666 9.594604
299.2487 5.549194
299.7308 3.211548
300.2130 4.480347
300.6951 7.626221
301.1772 10.04773
301.6593 11.73401
302.1414 12.82715
302.6235 13.63843
303.1057 13.90649
303.5878 13.04858
304.0699 9.861206
304.5520 6.211182
305.0341 4.322021
305.5162 4.056641
305.9984 4.227173
306.4805 4.845825
306.9626 5.170776
307.4447 4.027222
307.9268 0.1740720
308.4089 3.993774
308.8911 6.052246
309.3732 6.470215
309.8553 7.223267
310.3374 10.22766
310.8195 13.78015
311.3016 16.01001
311.7838 15.96887
312.2659 15.74902
312.7480 16.93909
313.2301 19.06958
313.7122 20.90601
314.1943 20.81555
314.6765 20.98291
315.1586 23.30762
315.6407 28.72900
316.1228 33.88599
316.6049 36.54968
317.0870 37.99988
317.5692 40.32288
318.0513 44.71130
318.5334 49.50073
319.0155 53.65442
319.4976 57.02576
319.9797 60.78088
320.4619 66.74573
320.9440 72.76233
321.4261 76.39661
321.9082 74.00696
322.3903 72.24829
322.8724 73.79492
323.3546 78.77844
323.8367 82.70996
324.3188 83.41919
324.8009 83.54675
325.2830 85.09680
325.7651 87.88428
326.2473 92.65430
326.7294 100.7079
327.2115 111.5349
327.6936 121.0184
328.1757 125.8585
328.6578 131.4771
329.1400 140.6147
329.6221 156.0090
330.1042 171.0477
330.5863 185.5560
331.0684 199.7236
331.5505 213.7498
332.0327 226.8960
332.5148 240.8418
332.9969 256.4397
333.4790 273.8551
333.9611 291.6748
334.4432 310.9967
334.9254 330.1298
335.4075 346.3491
335.8896 360.8365
336.3717 370.3234
336.8538 373.5149
337.3359 370.2189
337.8180 362.6069
338.3001 349.4161
338.7823 333.9222
339.2644 319.6245
339.7465 306.2948
340.2286 294.8192
340.7107 285.6705
341.1928 278.5809
341.6750 271.9294
342.1571 264.9456
342.6392 260.8027
343.1213 263.3529
343.6034 272.6602
344.0855 280.8483
344.5677 285.8162
345.0498 289.6439
345.5319 297.0636
346.0140 308.1082
346.4961 321.7506
346.9782 339.2501
347.4604 359.4902
347.9425 376.4574
348.4246 390.0103
348.9067 399.5791
349.3888 405.4595
349.8709 407.2246
350.3531 402.2970
350.8352 388.2274
351.3173 366.9407
351.7994 340.3627
352.2815 308.3474
352.7636 275.3405
353.2458 244.2162
353.7279 215.2053
354.2100 188.7800
354.6921 165.0919
355.1742 144.2192
355.6563 126.2319
356.1385 111.2400
356.6206 98.68518
357.1027 88.52319
357.5848 80.37073
358.0669 73.72253
358.5490 69.28174
359.0312 64.94604
359.5133 58.54773
359.9954 51.02405
360.4775 45.13586
360.9596 43.38391
361.4417 43.04785
361.9239 42.33826
362.4060 40.74500
362.8881 39.39001
363.3702 38.66357
363.8523 38.34302
364.3344 38.09900
364.8166 39.16260
365.2987 39.23596
365.7808 36.98987
366.2629 31.94177
366.7450 27.86230
367.2271 26.53137
367.7093 25.85107
368.1914 23.97937
368.6735 19.78845
369.1556 15.47717
369.6377 11.07629
370.1198 6.663330
370.6020 3.205811
371.0841 1.104126
371.5662 0.4169920
372.0483 1.741333
372.5304 2.864014
373.0125 3.798706
373.4947 4.355713
373.9768 4.796021
374.4589 5.955200
374.9410 8.658203
375.4231 10.38037
375.9052 9.871094
376.3874 6.753174
376.8695 4.344116
377.3516 2.824707
377.8337 1.646484
378.3158 7.5805999E-02
378.7979 2.496094
379.2801 4.325562
379.7622 4.799194
380.2443 4.456787
380.7264 6.047852
381.2085 9.767212
381.6906 13.93079
382.1728 17.00793
382.6549 19.21338
383.1370 21.68372
383.6191 24.55774
384.1012 27.91663
384.5833 32.12354
385.0655 37.11230
385.5476 42.31848
386.0297 47.64050
386.5118 52.98218
386.9939 58.00549
387.4760 62.50354
387.9582 67.76013
388.4403 75.02856
388.9224 84.03955
389.4045 94.12817
389.8866 106.2576
390.3687 118.6016
390.8509 129.6874
391.3330 139.4608
391.8151 148.0839
392.2972 156.8607
392.7793 163.8481
393.2614 167.3524
393.7436 168.0403
394.2257 163.5369
394.7078 149.9231
395.1899 130.0531
395.6720 111.4199
396.1541 95.00146
396.6363 81.48950
397.1184 71.67639
397.6005 66.71106
398.0826 62.08936
398.5647 55.86450
399.0468 50.06946
399.5290 47.16907
400.0111 49.86536
400.4932 52.75842
400.9753 54.85437
401.4574 56.16492
401.9395 58.10327
402.4217 61.33154
402.9038 64.48340
403.3859 66.47998
403.8680 66.40332
404.3501 67.34668
404.8322 69.63171
405.3144 72.98950
405.7965 76.61621
406.2786 80.45459
406.7607 84.80884
407.2428 89.71680
407.7249 95.19067
408.2071 101.6357
408.6892 109.0858
409.1713 117.4833
409.6534 126.7550
410.1355 136.8763
410.6176 147.9823
411.0998 160.0031
411.5819 173.1927
412.0640 188.8041
412.5461 206.6223
413.0282 224.6536
413.5103 240.5815
413.9925 255.4689
414.4746 271.9652
414.9567 290.9843
415.4388 310.3730
415.9209 330.1716
416.4030 348.8811
416.8852 363.3363
417.3673 370.4084
417.8494 373.3390
418.3315 375.8070
418.8136 378.0399
419.2957 374.9293
419.7779 362.2865
420.2600 343.4216
420.7421 321.8674
421.2242 295.7866
421.7063 269.9926
422.1884 244.4224
422.6706 219.8960
423.1527 198.4792
423.6348 181.8463
424.1169 167.7856
424.5990 155.2139
425.0811 144.1658
425.5633 134.6248
426.0454 125.8315
426.5275 118.8402
427.0096 115.0907
427.4917 116.6541
427.9738 118.3807
428.4560 119.1716
428.9381 119.0773
429.4202 119.2148
429.9023 119.5920
430.3844 120.3977
430.8665 121.3473
431.3487 122.0153
431.8308 124.7946
432.3129 130.2373
432.7950 137.2920
433.2771 143.8167
433.7592 149.8597
434.2414 156.1517
434.7235 162.4557
435.2056 169.0997
435.6877 177.1519
436.1698 186.6678
436.6519 197.1125
437.1341 207.7129
437.6162 218.5851
438.0983 230.5614
438.5804 244.5530
439.0625 258.8492
439.5446 271.6453
440.0268 283.1212
440.5089 293.9128
440.9910 305.0991
441.4731 315.1820
441.9552 323.7200
442.4373 331.3256
442.9195 334.4050
443.4016 330.0560
443.8837 320.5045
444.3658 308.4539
444.8479 294.4927
445.3300 278.3624
445.8122 259.4946
446.2943 238.1786
446.7764 215.5742
447.2585 188.0435
447.7406 162.1884
448.2227 141.4169
448.7049 128.5609
449.1870 115.6628
449.6691 102.4865
450.1512 89.43750
450.6333 77.24548
451.1154 65.27014
451.5976 55.33423
452.0797 48.28101
452.5618 43.91846
453.0439 40.15076
453.5260 37.10852
454.0081 34.44702
454.4903 32.07019
454.9724 29.98914
455.4545 27.46863
455.9366 24.24670
456.4187 20.96851
456.9008 18.71411
457.3830 17.42310
457.8651 16.80994
458.3472 17.01038
458.8293 17.69360
459.3114 18.10754
459.7935 18.25488
460.2757 18.91602
460.7578 21.32288
461.2399 24.44019
461.7220 26.74927
462.2041 27.42993
462.6862 27.96533
463.1684 29.19128
463.6505 30.99585
464.1326 33.10791
464.6147 35.11670
465.0968 37.64417
465.5789 41.26709
466.0611 46.23279
466.5432 50.51904
467.0253 53.67773
467.5074 55.95618
467.9895 57.52307
468.4716 55.37646
468.9538 56.48047
469.4359 62.66907
469.9180 72.34204
470.4001 80.48071
470.8822 86.48474
471.3643 91.97034
471.8465 97.53223
472.3286 103.2007
472.8107 108.9553
473.2928 114.8127
473.7749 120.6383
474.2570 126.3933
474.7392 132.0846
475.2213 136.8864
475.7034 140.6333
476.1855 143.3776
476.6676 146.0441
477.1497 148.3369
477.6319 147.5360
478.1140 141.0602
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