#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:28:56 +0300 (Thu, 26 Apr 2018) $
#$Revision: 482 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100008.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_2100008
loop_
_publ_author_name
'Rinaldi, R.'
'Pluth, J. J.'
'Smith, J. V.'
_publ_section_title
;
 Zeolites of the phillipsite family. Refinement of the crystal structure
 of phillipsite and harmotome
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2426
_journal_page_last               2433
_journal_paper_doi               10.1107/S0567740874007242
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        R060161
_chemical_formula_sum            'Al2.672 Ca0.82 H12 K O22 Si5.328'
_chemical_name_mineral           Phillipsite-Ca
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.20
_cell_angle_gamma                90
_cell_length_a                   9.865
_cell_length_b                   14.300
_cell_length_c                   8.668
_cell_volume                     1011.346
_exptl_crystal_density_diffrn    2.160
_cod_original_formula_sum        'K Ca.82 (Al2.672 Si5.328) O22 H12'
_cod_database_code               9011149
_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            R060161.rod
_rod_data_source.block           3500000
_rod_database.code               2100008
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 9011149 COD http://www.crystallography.net/cod/9011149.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
152.7720 0.0000000E+00
153.2542 8.2855001E-02
153.7363 0.1402590
154.2184 0.1096800
154.7005 0.2400670
155.1826 0.7905270
155.6647 1.626129
156.1469 2.036377
156.6290 1.571640
157.1111 1.159424
157.5932 0.9457550
158.0753 1.026108
158.5574 1.245956
159.0396 1.395050
159.5217 1.598007
160.0038 1.703079
160.4859 1.532059
160.9680 1.579117
161.4501 1.916367
161.9323 2.462570
162.4144 3.034103
162.8965 3.587021
163.3786 3.740143
163.8607 3.713776
164.3428 4.053505
164.8250 4.436096
165.3071 4.521507
165.7892 4.121689
166.2713 3.511597
166.7534 3.323418
167.2355 3.597519
167.7177 3.530838
168.1998 2.715805
168.6819 1.625114
169.1640 0.9867780
169.6461 1.011566
170.1282 1.262672
170.6104 1.285385
171.0925 1.081490
171.5746 0.7909850
172.0567 0.3625260
172.5388 0.1318590
173.0209 0.4705730
173.5031 0.6382600
173.9852 0.5763170
174.4673 0.1830370
174.9494 0.5047840
175.4315 1.127769
175.9136 1.441269
176.3958 1.450974
176.8779 1.299736
177.3600 0.7015150
177.8421 0.2107320
178.3242 0.2364580
178.8063 0.7526170
179.2885 1.357979
179.7706 1.584579
180.2527 1.295227
180.7348 1.219406
181.2169 1.655418
181.6990 2.128860
182.1812 2.349426
182.6633 2.302124
183.1454 2.208298
183.6275 2.432899
184.1096 3.244904
184.5917 3.838348
185.0738 4.063637
185.5560 4.185074
186.0381 4.424309
186.5202 4.820358
187.0023 5.246880
187.4844 5.513466
187.9665 5.243690
188.4487 5.382957
188.9308 6.405815
189.4129 7.605003
189.8950 8.257469
190.3771 8.201019
190.8592 7.903473
191.3414 7.764366
191.8235 7.943314
192.3056 8.285660
192.7877 8.986115
193.2698 9.815742
193.7519 10.41889
194.2341 10.68163
194.7162 10.74850
195.1983 10.87227
195.6804 11.10442
196.1625 11.21988
196.6446 11.02546
197.1268 10.65054
197.6089 10.44322
198.0910 10.57951
198.5731 10.85236
199.0552 10.91764
199.5373 10.74651
200.0195 10.54256
200.5016 10.35705
200.9837 10.20824
201.4658 10.22588
201.9479 10.58670
202.4300 10.99038
202.9122 11.14453
203.3943 11.05807
203.8764 10.76398
204.3585 10.15513
204.8406 9.239639
205.3227 8.559288
205.8048 8.347435
206.2870 8.379730
206.7691 8.536057
207.2512 8.765671
207.7333 8.970634
208.2154 8.974754
208.6975 8.720108
209.1797 8.456688
209.6618 8.376839
210.1439 8.201981
210.6260 7.829788
211.1081 7.106468
211.5902 6.320465
212.0724 5.857559
212.5545 5.835220
213.0366 5.804718
213.5187 5.829109
214.0008 5.771683
214.4829 5.509743
214.9651 5.034607
215.4472 4.458939
215.9293 3.924942
216.4114 3.346840
216.8935 3.019966
217.3756 3.176392
217.8578 3.375389
218.3399 3.248260
218.8220 2.744888
219.3041 2.143608
219.7862 1.896927
220.2683 2.331711
220.7505 2.490944
221.2326 2.124550
221.7147 1.670578
222.1968 1.512733
222.6789 1.721939
223.1610 2.037193
223.6432 2.072594
224.1253 1.639862
224.6074 1.295967
225.0895 1.041000
225.5716 0.8752670
226.0537 0.8861620
226.5358 1.074265
227.0180 1.193954
227.5001 0.8350070
227.9822 0.2856370
228.4643 0.9313200
228.9464 0.7926860
229.4285 0.2575910
229.9107 0.3658370
230.3928 1.007370
230.8749 1.522209
231.3570 1.693848
231.8391 1.515327
232.3212 1.291534
232.8034 0.9331210
233.2855 0.5912250
233.7676 0.5334630
234.2497 0.8432240
234.7318 1.203568
235.2139 1.193230
235.6961 0.8618770
236.1782 0.6208880
236.6603 0.6025920
237.1424 0.7352600
237.6245 0.9576340
238.1066 1.307770
238.5888 1.568008
239.0709 1.423401
239.5530 1.000618
240.0351 0.6712720
240.5172 0.5605090
240.9993 0.6186520
241.4815 0.7762600
241.9636 1.056656
242.4457 1.379532
242.9278 1.758446
243.4099 2.138130
243.8920 2.376640
244.3742 2.323860
244.8563 2.103706
245.3384 2.006744
245.8205 2.078468
246.3026 2.169212
246.7847 2.204063
247.2668 2.199421
247.7490 2.190865
248.2311 2.223690
248.7132 2.248745
249.1953 2.126862
249.6774 1.794304
250.1595 1.441902
250.6417 1.049267
251.1238 0.7130010
251.6059 0.5964970
252.0880 0.8331380
252.5701 1.255066
253.0522 1.416245
253.5344 1.168186
254.0165 0.9458540
254.4986 0.9160800
254.9807 0.9652900
255.4628 0.9689290
255.9449 0.8721500
256.4271 0.7100450
256.9092 0.5598450
257.3913 0.4249690
257.8734 0.2971990
258.3555 0.1420780
258.8376 6.3319998E-03
259.3198 0.1032450
259.8019 0.1849670
260.2840 0.1587720
260.7661 0.2183300
261.2482 1.388107
261.7303 2.037159
262.2125 1.625385
262.6946 0.9521140
263.1767 0.7231940
263.6588 1.144848
264.1409 1.856594
264.6230 2.227535
265.1052 2.131554
265.5873 1.904430
266.0694 1.304337
266.5515 0.7693440
267.0336 0.6940990
267.5157 1.135380
267.9979 1.783543
268.4800 2.177753
268.9621 2.178871
269.4442 2.210464
269.9263 2.319138
270.4084 2.421680
270.8906 2.428146
271.3727 2.346550
271.8548 2.287361
272.3369 2.394825
272.8190 2.740166
273.3011 3.021347
273.7833 3.247955
274.2654 3.419418
274.7475 3.481236
275.2296 3.467796
275.7117 3.509247
276.1938 3.754810
276.6760 4.270977
277.1581 4.570690
277.6402 4.690975
278.1223 4.626713
278.6044 4.180542
279.0865 3.493599
279.5686 2.994259
280.0508 3.063114
280.5329 3.717628
281.0150 4.161942
281.4971 4.370972
281.9792 4.436363
282.4613 4.266041
282.9435 3.973679
283.4256 3.811058
283.9077 3.957176
284.3898 4.373226
284.8719 4.694004
285.3540 4.840137
285.8362 4.955845
286.3183 5.162285
286.8004 5.402103
287.2825 5.460335
287.7646 5.175468
288.2467 4.676891
288.7289 4.466393
289.2110 4.859276
289.6931 5.124092
290.1752 5.036800
290.6573 4.782837
291.1394 4.637787
291.6216 4.716652
292.1037 4.911297
292.5858 4.994991
293.0679 4.948006
293.5500 4.815842
294.0321 4.454884
294.5143 4.074558
294.9964 3.965816
295.4785 4.204338
295.9606 4.533951
296.4427 4.562748
296.9248 4.098537
297.4070 3.926842
297.8891 4.397804
298.3712 5.001026
298.8533 4.681529
299.3354 5.414074
299.8175 5.891823
300.2997 6.128489
300.7818 5.401844
301.2639 5.919065
301.7460 5.937810
302.2281 5.936106
302.7102 5.901859
303.1924 6.230297
303.6745 6.694565
304.1566 6.980255
304.6387 7.088108
305.1208 6.995407
305.6029 6.395821
306.0851 5.843662
306.5672 5.780952
307.0493 6.076664
307.5314 5.798607
308.0135 6.408348
308.4956 6.763285
308.9778 6.877115
309.4599 6.027666
309.9420 6.422082
310.4241 6.318016
310.9062 6.193506
311.3883 6.762993
311.8705 5.510463
312.3526 6.275314
312.8347 6.785364
313.3168 7.054315
313.7989 5.842030
314.2810 5.485008
314.7632 5.395592
315.2453 5.403088
315.7274 5.463028
316.2095 5.567085
316.6916 5.721481
317.1737 5.899120
317.6559 6.046829
318.1380 6.388039
318.6201 6.668938
319.1022 6.465595
319.5843 5.694759
320.0664 4.906391
320.5485 4.707058
321.0306 5.173054
321.5128 5.515713
321.9949 5.756485
322.4770 5.867020
322.9591 5.803749
323.4412 5.594398
323.9233 5.304741
324.4055 4.935295
324.8876 4.507797
325.3697 4.267868
325.8518 4.349628
326.3339 4.455971
326.8160 4.468643
327.2982 4.417824
327.7803 4.381962
328.2624 4.401539
328.7445 4.466125
329.2266 4.555759
329.7087 4.794594
330.1909 4.841480
330.6730 4.467384
331.1551 3.924809
331.6372 3.526764
332.1193 3.363850
332.6014 3.370750
333.0836 3.491814
333.5657 3.834560
334.0478 3.941971
334.5299 3.566811
335.0120 3.103638
335.4941 2.924782
335.9763 3.050179
336.4584 3.167660
336.9405 2.952000
337.4226 2.358002
337.9047 2.065033
338.3868 2.275444
338.8690 2.559391
339.3511 2.766197
339.8332 2.867596
340.3153 2.828541
340.7974 2.618874
341.2795 2.258488
341.7617 1.864735
342.2438 1.214249
342.7259 0.7973180
343.2080 0.8859250
343.6901 1.236931
344.1722 1.478546
344.6544 1.454609
345.1365 1.296997
345.6186 1.282043
346.1007 1.607685
346.5828 1.772991
347.0649 1.619892
347.5471 1.398655
348.0292 1.387527
348.5113 1.611546
348.9934 1.804802
349.4755 1.612427
349.9576 0.8599470
350.4398 0.4590640
350.9219 0.5481110
351.4040 0.7981640
351.8861 1.204231
352.3682 1.645988
352.8503 1.829571
353.3325 1.486065
353.8146 0.6693460
354.2967 0.2275810
354.7788 0.5430680
355.2609 0.7912710
355.7430 0.7866740
356.2252 0.6179960
356.7073 0.4108390
357.1894 0.2226750
357.6715 4.7885999E-02
358.1536 0.1261830
358.6357 0.2861440
359.1179 0.4740640
359.5999 0.8410030
360.0821 1.141956
360.5642 1.104351
361.0463 0.7117310
361.5284 0.2452130
362.0105 8.4881000E-02
362.4926 0.3690870
362.9748 0.4182660
363.4569 0.1661110
363.9390 0.6004940
364.4211 0.4081540
364.9032 0.2460020
365.3853 0.8686710
365.8675 1.087650
366.3496 0.9401740
366.8317 0.7663120
367.3138 0.4060630
367.7959 0.2330170
368.2780 0.4714620
368.7602 0.8826070
369.2423 1.196217
369.7244 1.297691
370.2065 1.216320
370.6886 0.9755100
371.1707 0.4849590
371.6529 6.3541003E-02
372.1350 0.3855670
372.6171 0.6584550
373.0992 0.4826050
373.5813 0.1154820
374.0634 0.7005200
374.5456 0.6982960
375.0277 6.2820002E-02
375.5098 0.1221770
375.9919 0.7532310
376.4740 1.435440
376.9561 1.137245
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377.9204 0.5192950
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378.8846 1.0750000E-02
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380.3310 0.2679060
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381.7773 0.7200890
382.2594 0.3162730
382.7415 0.1243670
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383.7058 0.2158360
384.1879 0.4521680
384.6700 0.4281960
385.1521 0.2060090
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386.1164 0.9094200
386.5985 1.375675
387.0806 1.147831
387.5627 0.5950160
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399.1335 5.423721
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400.0977 6.631771
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401.5441 7.424374
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406.3652 10.21843
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407.3295 10.72182
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414.5612 15.10242
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415.5255 15.30342
416.0076 15.58178
416.4897 15.92435
416.9718 16.58002
417.4539 17.06529
417.9360 17.06097
418.4182 16.68306
418.9003 16.30545
419.3824 16.13516
419.8645 16.15902
420.3466 16.43606
420.8287 17.18655
421.3109 17.80511
421.7930 17.93999
422.2751 17.80569
422.7572 17.59736
423.2393 17.36433
423.7214 17.10879
424.2036 16.83891
424.6857 16.55564
425.1678 16.23011
425.6499 15.77389
426.1320 15.32425
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429.5068 13.70021
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430.4711 13.71125
430.9532 13.97046
431.4353 14.02513
431.9174 13.60701
432.3995 13.35794
432.8817 13.91774
433.3638 14.84051
433.8459 15.07894
434.3280 14.24653
434.8101 13.15321
435.2922 12.89812
435.7744 13.68302
436.2565 14.33922
436.7386 14.69324
437.2207 15.00732
437.7028 15.49386
438.1849 16.12916
438.6671 16.74040
439.1492 17.20251
439.6313 17.57111
440.1134 18.11121
440.5955 18.99294
441.0776 19.81454
441.5598 20.50605
442.0418 21.12174
442.5240 21.66862
443.0061 22.17339
443.4882 22.76289
443.9703 23.60471
444.4524 24.74136
444.9345 25.94524
445.4167 27.31005
445.8988 28.64792
446.3809 29.79598
446.8630 30.86800
447.3451 32.13295
447.8272 33.77414
448.3094 35.59334
448.7915 37.01600
449.2736 37.79829
449.7557 38.87874
450.2378 40.79052
450.7199 42.88975
451.2021 44.68573
451.6842 46.13939
452.1663 47.64207
452.6484 49.61597
453.1305 51.92548
453.6126 53.87568
454.0948 55.28346
454.5769 56.64814
455.0590 58.31572
455.5411 60.17283
456.0232 62.03757
456.5053 63.81822
456.9875 65.65662
457.4696 67.72002
457.9517 69.96005
458.4338 72.18461
458.9159 74.31639
459.3980 76.44013
459.8802 78.77570
460.3623 81.38123
460.8444 83.65134
461.3265 85.23571
461.8086 86.59456
462.2907 88.02147
462.7729 89.58472
463.2550 91.46770
463.7371 93.89936
464.2192 96.70193
464.7013 98.91406
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