#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:44:07 +0300 (Thu, 26 Apr 2018) $
#$Revision: 542 $
#$URL: svn://172.16.1.111/rod/cif/2/31/00/2310001.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_2310001
loop_
_publ_author_name
'Megaw, H. D.'
_publ_section_title
;
 The structure of afwillite, Ca3(SiO3OH)2*2H2O Locality: Scawt Hill,
 Northern Ireland
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              477
_journal_page_last               491
_journal_paper_doi               10.1107/S0365110X52001404
_journal_volume                  5
_journal_year                    1952
_chemical_compound_source        R080022
_chemical_formula_sum            'Ca3 H6 O10 Si2'
_chemical_name_mineral           Afwillite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 134.80
_cell_angle_gamma                90
_cell_length_a                   16.27
_cell_length_b                   5.632
_cell_length_c                   13.23
_cell_volume                     860.212
_exptl_crystal_density_diffrn    2.644
_cod_original_cell_volume        860.213
_cod_original_formula_sum        'Ca3 Si2 O10 H6'
_cod_database_code               9007428
_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            R080022.rod
_rod_data_source.block           3500000
_rod_database.code               2310001
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 9007428 COD http://www.crystallography.net/cod/9007428.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
148.5071 0.0000000E+00
148.9893 0.2072830
149.4714 0.3938410
149.9535 0.4875370
150.4356 0.4028890
150.9177 0.3526500
151.3998 0.4648090
151.8820 0.6462670
152.3641 0.7135770
152.8462 0.6699220
153.3283 0.5809560
153.8104 0.4328650
154.2925 0.1366810
154.7747 1.3454000E-02
155.2568 1.3237000E-02
155.7389 5.9604999E-02
156.2210 0.3413120
156.7031 0.7365530
157.1852 1.063992
157.6673 1.204601
158.1495 1.077145
158.6316 1.006031
159.1137 1.065258
159.5958 1.164787
160.0779 1.143127
160.5600 0.9931530
161.0422 0.8043040
161.5243 0.7438430
162.0064 0.9143030
162.4885 0.9633660
162.9706 0.7276940
163.4527 0.4029120
163.9349 0.2311730
164.4170 0.2659550
164.8991 0.4569240
165.3812 0.6985870
165.8633 0.8652130
166.3454 0.9784220
166.8276 0.9906600
167.3097 0.9081800
167.7918 0.8435940
168.2739 0.8552360
168.7560 0.8871120
169.2381 0.8655070
169.7203 0.7585720
170.2024 0.6795040
170.6845 0.7748110
171.1666 1.074631
171.6487 1.320858
172.1308 1.390772
172.6130 1.389486
173.0951 1.387579
173.5772 1.374691
174.0593 1.368961
174.5414 1.451237
175.0235 1.757999
175.5057 1.848125
175.9878 1.530897
176.4699 1.053326
176.9520 0.6124950
177.4341 0.2814750
177.9162 4.9065001E-02
178.3984 0.1091730
178.8805 0.1531330
179.3626 0.1692330
179.8447 0.1594910
180.3268 0.1416700
180.8089 0.1419090
181.2911 0.1734090
181.7732 0.2192800
182.2553 0.1682640
182.7374 0.1079410
183.2195 0.3450360
183.7016 0.4610460
184.1838 0.5041960
184.6659 0.5683780
185.1480 0.7151410
185.6301 0.9327720
186.1122 1.100183
186.5943 1.140160
187.0765 1.218544
187.5586 1.440327
188.0407 1.765589
188.5228 2.059443
189.0049 2.227364
189.4870 2.282339
189.9692 2.355799
190.4513 2.501852
190.9334 2.621290
191.4155 2.617571
191.8976 2.499084
192.3797 2.402681
192.8619 2.428900
193.3440 2.548056
193.8261 2.664047
194.3082 2.768919
194.7903 2.866348
195.2724 2.997086
195.7546 3.183573
196.2367 3.258526
196.7188 2.913195
197.2009 2.422325
197.6830 2.173697
198.1651 2.394470
198.6473 2.844736
199.1294 3.104074
199.6115 3.100279
200.0936 3.080128
200.5757 3.172119
201.0578 3.315245
201.5400 3.446829
202.0221 3.566750
202.5042 3.634785
202.9863 3.521839
203.4684 3.145460
203.9505 2.707611
204.4327 2.179701
204.9148 1.660311
205.3969 1.293955
205.8790 1.185299
206.3611 1.373318
206.8432 1.466877
207.3254 1.373148
207.8075 1.288542
208.2896 1.260418
208.7717 1.268820
209.2538 1.274641
209.7359 1.255899
210.2181 1.225765
210.7002 1.283352
211.1823 1.473181
211.6644 1.679024
212.1465 1.923538
212.6286 2.179571
213.1108 2.402508
213.5929 2.556818
214.0750 2.643450
214.5571 2.837463
215.0392 3.204700
215.5213 3.586720
216.0035 3.980713
216.4856 4.364460
216.9677 4.683113
217.4498 4.886942
217.9319 4.990995
218.4140 5.231003
218.8962 5.674671
219.3783 6.148031
219.8604 6.625746
220.3425 7.086672
220.8246 7.481062
221.3067 7.769806
221.7889 7.962942
222.2710 8.163063
222.7531 8.361429
223.2352 8.578148
223.7173 8.831188
224.1994 9.114769
224.6816 9.411173
225.1637 9.732733
225.6458 10.04697
226.1279 10.25924
226.6100 10.32547
227.0921 10.33661
227.5743 10.31977
228.0564 10.28181
228.5385 10.29927
229.0206 10.46098
229.5027 10.68729
229.9848 10.79807
230.4670 10.71721
230.9491 10.60416
231.4312 10.56390
231.9133 10.59557
232.3954 10.74444
232.8775 11.13337
233.3597 11.60994
233.8418 11.97881
234.3239 12.21102
234.8060 12.33299
235.2881 12.33107
235.7702 12.18598
236.2524 12.08914
236.7345 12.21302
237.2166 12.38063
237.6987 12.44686
238.1808 12.38331
238.6629 12.21039
239.1451 11.96151
239.6272 11.64863
240.1093 11.21623
240.5914 10.49905
241.0735 9.723228
241.5556 9.050575
242.0378 8.515114
242.5199 8.071804
243.0020 7.652140
243.4841 7.245632
243.9662 6.915873
244.4483 6.742172
244.9305 6.600555
245.4126 6.396601
245.8947 6.114386
246.3768 5.828070
246.8589 5.652353
247.3410 5.637489
247.8232 5.574612
248.3053 5.433201
248.7874 5.250126
249.2695 5.011986
249.7516 4.730988
250.2337 4.475357
250.7159 4.363024
251.1980 4.495756
251.6801 4.492981
252.1622 4.202311
252.6443 3.903460
253.1264 3.794010
253.6086 3.876181
254.0907 3.978273
254.5728 3.855457
255.0549 3.348024
255.5370 3.110201
256.0191 3.366980
256.5013 3.665205
256.9834 3.753466
257.4655 3.618010
257.9476 3.403309
258.4297 3.266844
258.9118 3.232841
259.3940 3.175789
259.8761 3.119102
260.3582 3.025684
260.8403 2.877848
261.3224 2.675138
261.8045 2.415691
262.2867 2.084173
262.7688 1.655151
263.2509 1.344513
263.7330 1.225851
264.2151 1.134069
264.6972 1.009491
265.1794 0.8440670
265.6615 0.6372760
266.1436 0.3800720
266.6257 6.6354997E-02
267.1078 0.1547930
267.5899 0.3304560
268.0721 0.3965970
268.5542 0.2195840
269.0363 0.1093430
269.5184 0.3317720
270.0005 0.2470840
270.4826 0.1163310
270.9648 0.3258690
271.4469 0.3418060
271.9290 0.2858940
272.4111 0.1569770
272.8932 1.3340000E-02
273.3753 0.1499440
273.8575 0.2024770
274.3396 0.1933290
274.8217 0.2410550
275.3038 0.3792060
275.7859 0.5216790
276.2680 0.6360860
276.7502 0.7357730
277.2323 0.8590580
277.7144 1.033051
278.1965 1.224340
278.6786 1.317739
279.1607 1.233917
279.6429 1.214046
280.1250 1.408068
280.6071 1.699818
281.0892 1.865555
281.5713 1.810944
282.0534 1.638948
282.5356 1.550131
283.0177 1.563074
283.4998 1.570728
283.9819 1.561754
284.4640 1.528032
284.9461 1.455235
285.4283 1.338287
285.9104 1.187283
286.3925 0.9851650
286.8746 0.7151640
287.3567 0.5425970
287.8388 0.5390700
288.3210 0.6357210
288.8031 0.7803270
289.2852 0.9759790
289.7673 1.114632
290.2494 1.020981
290.7315 0.7114450
291.2137 0.5236870
291.6958 0.6488630
292.1779 0.8443030
292.6600 0.8125130
293.1421 0.5201780
293.6242 0.2132450
294.1064 9.6348003E-02
294.5885 0.1430050
295.0706 0.1904370
295.5527 0.2700810
296.0348 0.3124140
296.5169 0.1997070
296.9991 5.9649002E-02
297.4812 0.2365410
297.9633 0.1566330
298.4454 0.1158960
298.9275 0.3440090
299.4096 0.5034030
299.8918 0.6360970
300.3739 0.7861080
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303.2666 1.151827
303.7487 1.393047
304.2308 1.508743
304.7129 1.532163
305.1950 1.584028
305.6772 1.707668
306.1593 1.862212
306.6414 2.009171
307.1235 2.155736
307.6056 2.266138
308.0877 2.312962
308.5699 2.313474
309.0520 2.291878
309.5341 2.230837
310.0162 2.215478
310.4983 2.396873
310.9804 2.738525
311.4626 2.997876
311.9447 3.047506
312.4268 2.997891
312.9089 3.015088
313.3910 3.120141
313.8731 3.236602
314.3553 3.285466
314.8374 3.292290
315.3195 3.341927
315.8016 3.465879
316.2837 3.630311
316.7658 3.804152
317.2480 3.986915
317.7301 4.188143
318.2122 4.437457
318.6943 4.703640
319.1764 4.906558
319.6585 4.978300
320.1407 5.064068
320.6228 5.339367
321.1049 5.765514
321.5870 6.054804
322.0691 6.038475
322.5512 5.847323
323.0334 5.725413
323.5155 5.676052
323.9976 5.680304
324.4797 5.769554
324.9618 5.902814
325.4439 5.978585
325.9261 5.980116
326.4082 5.929636
326.8903 5.825306
327.3724 5.658533
327.8545 5.476582
328.3366 5.278451
328.8188 5.067154
329.3009 4.878536
329.7830 4.727993
330.2651 4.570910
330.7472 4.330102
331.2293 4.020685
331.7115 3.770300
332.1936 3.657189
332.6757 3.581153
333.1578 3.417528
333.6399 3.160583
334.1220 2.934621
334.6042 2.831281
335.0863 2.826344
335.5684 2.808046
336.0505 2.803289
336.5326 2.753957
337.0147 2.567382
337.4969 2.282867
337.9790 2.085545
338.4611 2.075596
338.9432 2.185144
339.4253 2.258524
339.9074 2.281838
340.3896 2.309483
340.8717 2.367245
341.3538 2.443564
341.8359 2.534445
342.3180 2.654533
342.8001 2.730861
343.2823 2.599305
343.7644 2.226120
344.2465 2.007404
344.7286 2.140092
345.2107 2.401251
345.6928 2.558849
346.1750 2.580719
346.6571 2.519026
347.1392 2.395606
347.6213 2.209930
348.1034 2.093526
348.5855 2.111173
349.0677 2.142058
349.5498 2.121410
350.0319 2.047486
350.5140 1.917801
350.9961 1.706639
351.4782 1.450114
351.9604 1.321604
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352.9246 1.489696
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354.3709 1.510916
354.8531 1.562174
355.3352 1.570622
355.8173 1.360565
356.2994 0.7557600
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360.1563 0.2813590
360.6385 0.1176210
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361.6027 0.1057970
362.0848 3.7943002E-02
362.5669 7.5297996E-02
363.0490 0.1262250
363.5312 2.7245000E-02
364.0133 0.1909680
364.4954 0.2724370
364.9775 7.6186001E-02
365.4596 8.1018001E-02
365.9417 0.1044210
366.4239 6.1847001E-02
366.9060 5.6922998E-02
367.3881 0.1315860
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368.3523 0.2553880
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369.3166 1.9177999E-02
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372.6914 8.6139999E-02
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379.4410 1.145503
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407.8859 4.010621
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408.8501 3.677503
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410.2965 3.554555
410.7786 3.555758
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414.6355 3.747676
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415.5998 3.395180
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416.5640 3.211409
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421.8673 2.201540
422.3494 1.942959
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429.5811 0.6132900
430.0633 0.4380850
430.5454 0.2775630
431.0275 0.1302870
431.5096 3.1893000E-02
431.9917 2.1681000E-02
432.4738 3.4155998E-02
432.9560 1.2235000E-02
433.4381 0.1165040
433.9202 0.1963140
434.4023 0.2005770
434.8844 0.1583160
435.3665 0.1022180
435.8487 2.8692000E-02
436.3308 6.9459998E-03
436.8129 0.1359650
437.2950 0.3600370
437.7771 0.4454850
438.2592 0.2434260
438.7414 5.5815000E-02
439.2235 9.8572001E-02
439.7056 0.2801480
440.1877 0.3766370
440.6698 0.3030200
441.1519 0.1286240
441.6341 4.7036000E-02
442.1162 0.2417480
442.5983 0.3788500
443.0804 0.4317530
443.5625 0.4429200
444.0446 0.4274330
444.5268 0.3966110
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445.4910 0.4051480
445.9731 0.4634210
446.4552 0.4711300
446.9373 0.2937850
447.4195 0.2279620
447.9016 0.4118950
448.3837 0.6858260
448.8658 0.8611080
449.3479 0.8853240
449.8300 0.8606280
450.3122 0.9365230
450.7943 1.144222
451.2764 1.335561
451.7585 1.520654
452.2406 1.679005
452.7227 1.767179
453.2049 1.821507
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454.1691 2.180702
454.6512 2.480746
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