#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:27:20 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1105 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000538.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_1000538
loop_
_publ_author_name
'Merlino S'
'Pasero M'
'Bellezza M'
'Pushcharovsky D Y'
'Gobetchia E R'
'Zubkova N V'
'Pekov I V'
_publ_section_title
;
 The crystal structure of calcium catapleiite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1037
_journal_page_last               1045
_journal_paper_doi               10.2113/gscanmin.42.4.1037
_journal_volume                  42
_journal_year                    2004
_chemical_compound_source        R060198
_chemical_formula_sum            'Ca H4 O11 Si3 Zr'
_chemical_name_mineral           Catapleiite
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2n 2b'
_symmetry_space_group_name_H-M   'P b n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.378
_cell_length_b                   12.779
_cell_length_c                   10.096
_cell_volume                     951.886
_cod_original_formula_sum        'Ca Zr Si3 O11 H4'
_cod_database_code               9004867
_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            R060198.rod
_rod_data_source.block           3500000
_rod_database.code               1000538
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 9004867 COD http://www.crystallography.net/cod/9004867.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
91.82715 0.0000000E+00
92.30927 0.1289060
92.79138 3.898315
93.27350 15.42297
93.75562 24.54163
94.23773 30.57117
94.71985 35.45251
95.20197 38.40149
95.68408 39.91663
96.16620 40.56262
96.64832 40.45288
97.13043 39.59021
97.61255 38.39185
98.09467 37.48865
98.57678 36.80103
99.05890 34.24548
99.54102 35.53967
100.0231 40.56091
100.5052 42.41309
100.9874 35.26880
101.4695 22.98999
101.9516 15.15369
102.4337 15.45691
102.9158 16.43518
103.3979 17.65076
103.8801 18.72510
104.3622 19.57324
104.8443 20.24146
105.3264 20.64685
105.8085 18.99585
106.2906 13.53235
106.7728 7.633179
107.2549 2.530151
107.7370 1.383545
108.2191 3.864868
108.7012 4.310181
109.1833 2.601929
109.6655 0.5162350
110.1476 2.218750
110.6297 4.988281
111.1118 6.674805
111.5939 6.748047
112.0760 6.527954
112.5582 7.515747
113.0403 9.553955
113.5224 11.27917
114.0045 11.59497
114.4866 10.56567
114.9688 9.735718
115.4509 9.845947
115.9330 9.899658
116.4151 9.078735
116.8972 7.305786
117.3793 5.386475
117.8615 4.370728
118.3436 4.508667
118.8257 5.026978
119.3078 6.185913
119.7899 7.410034
120.2720 8.084595
120.7542 7.976929
121.2363 7.548340
121.7184 8.114136
122.2005 11.48010
122.6826 13.90662
123.1647 14.64050
123.6468 14.35693
124.1290 14.11157
124.6111 14.55518
125.0932 15.49475
125.5753 15.29272
126.0574 12.79504
126.5395 10.58020
127.0217 9.814819
127.5038 10.34265
127.9859 11.28381
128.4680 12.25928
128.9501 13.11121
129.4323 13.27930
129.9144 12.55005
130.3965 11.24475
130.8786 9.364258
131.3607 7.124390
131.8428 5.411865
132.3250 5.414185
132.8071 6.825684
133.2892 8.902588
133.7713 11.27588
134.2534 13.90540
134.7355 17.21362
135.2177 22.01868
135.6998 26.01843
136.1819 27.55652
136.6640 27.42261
137.1461 27.59558
137.6282 30.01868
138.1104 35.01343
138.5925 38.41064
139.0746 39.21777
139.5567 39.12109
140.0388 38.09973
140.5209 36.55884
141.0031 35.41833
141.4852 35.87927
141.9673 38.79309
142.4494 41.18774
142.9315 43.01575
143.4136 44.47913
143.8958 45.49719
144.3779 46.12292
144.8600 46.79260
145.3421 48.24170
145.8242 51.05005
146.3063 53.61926
146.7885 55.93213
147.2706 57.97131
147.7527 59.76172
148.2348 61.33411
148.7169 62.57312
149.1990 63.04736
149.6812 62.72327
150.1633 62.51355
150.6454 63.41364
151.1275 64.97180
151.6096 65.79370
152.0917 64.88617
152.5739 63.44324
153.0560 63.20233
153.5381 64.28723
154.0202 66.16833
154.5023 69.19977
154.9844 73.50287
155.4665 76.11627
155.9487 74.43646
156.4308 71.22711
156.9129 68.46429
157.3950 66.59583
157.8771 65.28564
158.3592 63.86969
158.8414 61.83716
159.3235 61.18756
159.8056 64.69061
160.2877 68.56342
160.7698 68.99786
161.2519 64.18219
161.7341 56.12030
162.2162 50.82196
162.6983 51.12469
163.1804 50.53625
163.6625 47.36633
164.1446 43.01971
164.6268 39.33551
165.1089 37.37189
165.5910 36.67200
166.0731 34.87799
166.5552 30.33557
167.0373 26.87622
167.5195 26.80902
168.0016 28.31726
168.4837 27.70892
168.9658 22.32983
169.4479 12.53986
169.9300 5.009949
170.4122 1.294128
170.8943 -1.338286
171.3764 4.226318
171.8585 0.2118530
172.3406 5.207397
172.8227 9.058655
173.3049 11.37189
173.7870 11.54358
174.2691 6.993652
174.7512 2.111328
175.2333 1.191956
175.7154 4.560242
176.1976 7.614319
176.6797 6.188232
177.1618 2.056396
177.6439 0.5947270
178.1260 5.9082001E-02
178.6081 2.310547
179.0903 3.700439
179.5724 4.110107
180.0545 4.269287
180.5366 4.690308
181.0187 5.156860
181.5008 5.234802
181.9830 4.661072
182.4651 3.883118
182.9472 4.269348
183.4293 6.740417
183.9114 9.053162
184.3935 9.971741
184.8757 10.03827
185.3578 10.15967
185.8399 10.91302
186.3220 12.30499
186.8041 14.12476
187.2862 16.95050
187.7684 19.67480
188.2505 21.81165
188.7326 23.52527
189.2147 25.47083
189.6968 28.43274
190.1789 32.55322
190.6611 34.46954
191.1432 31.39331
191.6253 28.83374
192.1074 28.76184
192.5895 30.77917
193.0716 33.40582
193.5538 35.55511
194.0359 37.20209
194.5180 38.64166
195.0001 39.28809
195.4822 40.29358
195.9643 42.93140
196.4465 46.73706
196.9286 49.69385
197.4107 49.65668
197.8928 46.01904
198.3749 44.17908
198.8570 44.98346
199.3392 46.76923
199.8213 49.06384
200.3034 51.64471
200.7855 53.40442
201.2676 53.08661
201.7497 50.43817
202.2319 48.25507
202.7140 45.99695
203.1961 44.64050
203.6782 45.83588
204.1603 49.90021
204.6424 53.74902
205.1246 53.55890
205.6067 50.40167
206.0888 49.47571
206.5709 54.10443
207.0530 60.66467
207.5351 63.75415
208.0173 62.22443
208.4994 60.24207
208.9815 62.15106
209.4636 66.15576
209.9457 68.40698
210.4278 65.93903
210.9100 60.96649
211.3921 58.75555
211.8742 60.81067
212.3563 62.52283
212.8384 60.70563
213.3205 56.70557
213.8027 52.89398
214.2848 50.77679
214.7669 49.76111
215.2490 47.58478
215.7311 43.03937
216.2132 39.22736
216.6954 38.15619
217.1775 38.53583
217.6596 38.12091
218.1417 35.39722
218.6238 30.74683
219.1059 26.48260
219.5881 22.40100
220.0702 19.15063
220.5523 16.80194
221.0344 15.35236
221.5165 15.07672
221.9986 16.59192
222.4808 19.43536
222.9629 19.15204
223.4450 11.01514
223.9271 4.612854
224.4092 2.503235
224.8913 3.432861
225.3735 5.196289
225.8556 6.405396
226.3377 7.091064
226.8198 7.625610
227.3019 7.012756
227.7840 7.268066
228.2662 10.38391
228.7483 14.38586
229.2304 16.09784
229.7125 13.21320
230.1946 6.179382
230.6767 2.015564
231.1589 3.424805
231.6410 4.462463
232.1231 2.857300
232.6052 0.1809080
233.0873 1.953125
233.5694 0.6113280
234.0516 3.201416
234.5337 4.714844
235.0158 1.950256
235.4979 0.4762570
235.9800 0.6362300
236.4621 0.6287840
236.9443 1.219116
237.4264 0.2244260
237.9085 0.6690212
238.3906 1.159025
238.8727 0.5498660
239.3548 1.970398
239.8370 1.605774
240.3191 0.7389530
240.8012 2.937378
241.2833 4.054810
241.7654 4.190979
242.2475 3.684265
242.7297 2.174622
243.2118 0.7362060
243.6939 0.2481080
244.1760 0.8125000
244.6581 0.9109500
245.1402 0.2158200
245.6224 0.5760500
246.1045 6.6650003E-02
246.5866 2.724243
247.0687 5.056580
247.5508 5.897644
248.0329 5.450500
248.5151 4.253967
248.9972 1.900330
249.4793 0.4086910
249.9614 0.9740600
250.4435 0.3327640
250.9256 2.194824
251.4078 4.419312
251.8899 6.750549
252.3720 8.059509
252.8541 7.797302
253.3362 6.654663
253.8183 5.014404
254.3005 2.865784
254.7826 1.752991
255.2647 3.765808
255.7468 8.052856
256.2289 10.11432
256.7110 8.215637
257.1931 5.069214
257.6753 2.484558
258.1574 0.5473630
258.6395 0.1908570
259.1216 1.265869
259.6037 4.473877
260.0858 7.069580
260.5680 9.220459
261.0501 10.07550
261.5322 8.510559
262.0143 5.278870
262.4964 2.648254
262.9785 2.425842
263.4607 4.187683
263.9428 5.350281
264.4249 5.272705
264.9070 5.524475
265.3891 7.121277
265.8712 9.545776
266.3534 11.82007
266.8355 13.68689
267.3176 14.92035
267.7997 14.26910
268.2818 9.931335
268.7639 6.452942
269.2461 5.835999
269.7282 6.917847
270.2103 8.058167
270.6924 8.467407
271.1745 8.272034
271.6566 7.859131
272.1388 7.177246
272.6209 6.346802
273.1030 4.978516
273.5851 3.648682
274.0672 2.931702
274.5493 3.030762
275.0315 4.050171
275.5136 6.581787
275.9957 12.41278
276.4778 16.28625
276.9599 16.14905
277.4420 14.57770
277.9242 13.84631
278.4063 14.75842
278.8884 16.68353
279.3705 18.57330
279.8526 20.68793
280.3347 22.17139
280.8169 22.09064
281.2990 21.97144
281.7811 23.28314
282.2632 26.27637
282.7453 29.68799
283.2274 31.60889
283.7096 31.60675
284.1917 31.48816
284.6738 30.61395
285.1559 30.03040
285.6380 30.63953
286.1201 32.33405
286.6023 33.99579
287.0844 33.99164
287.5665 31.29340
288.0486 31.59729
288.5307 37.57202
289.0128 43.91803
289.4950 49.08551
289.9771 52.53894
290.4592 53.64142
290.9413 51.21979
291.4234 44.94385
291.9055 42.40094
292.3877 47.61365
292.8698 52.31726
293.3519 53.07690
293.8340 51.28687
294.3161 50.33881
294.7982 52.73126
295.2804 57.92798
295.7625 60.01947
296.2446 55.62378
296.7267 52.31946
297.2088 52.34851
297.6909 53.94586
298.1731 54.26508
298.6552 51.67096
299.1373 47.14752
299.6194 44.27264
300.1015 45.47198
300.5836 45.61139
301.0658 43.84149
301.5479 40.96808
302.0300 37.24969
302.5121 32.88696
302.9942 29.03271
303.4763 28.26337
303.9585 34.42780
304.4406 38.16309
304.9227 38.16351
305.4048 36.60065
305.8869 35.09808
306.3690 34.07202
306.8512 32.97693
307.3333 30.86755
307.8154 26.75201
308.2975 24.61969
308.7796 25.66528
309.2617 27.27045
309.7439 27.90417
310.2260 27.47571
310.7081 26.76538
311.1902 26.60522
311.6723 27.17621
312.1544 26.88464
312.6366 24.85596
313.1187 22.98810
313.6008 21.73999
314.0829 21.23486
314.5650 21.74860
315.0471 23.67725
315.5293 26.79126
316.0114 28.06934
316.4935 25.50262
316.9756 23.39581
317.4577 22.61243
317.9398 22.79205
318.4220 23.64862
318.9041 25.09259
319.3862 26.50970
319.8683 25.92480
320.3504 20.63055
320.8326 16.68085
321.3147 14.81348
321.7968 14.19989
322.2789 14.25952
322.7610 14.74274
323.2431 15.33691
323.7253 15.44275
324.2074 14.43396
324.6895 14.28668
325.1716 16.03485
325.6537 17.52075
326.1358 17.18329
326.6180 15.05554
327.1001 12.70221
327.5822 11.85986
328.0643 12.89697
328.5464 13.57892
329.0285 14.35913
329.5107 14.41736
329.9928 12.80396
330.4749 10.10382
330.9570 7.842773
331.4391 7.272766
331.9212 8.218506
332.4034 8.056274
332.8855 5.047729
333.3676 2.798950
333.8497 2.469482
334.3318 3.213623
334.8139 3.791931
335.2961 3.580933
335.7782 2.913635
336.2603 2.758728
336.7424 3.316406
337.2245 4.152771
337.7066 6.004761
338.1888 7.672668
338.6709 8.013672
339.1530 6.756592
339.6351 4.569092
340.1172 2.359802
340.5993 6.7139999E-03
341.0815 2.024902
341.5636 4.194458
342.0457 5.717102
342.5278 6.045654
343.0099 5.253296
343.4920 3.775513
343.9742 1.825867
344.4563 0.6729130
344.9384 2.222534
345.4205 1.807190
345.9026 1.371887
346.3847 1.384155
346.8669 1.742859
347.3490 2.219238
347.8311 2.700012
348.3132 3.147583
348.7953 3.442810
349.2774 3.863464
349.7596 3.625793
350.2417 2.075562
350.7238 2.642688
351.2059 1.422058
351.6880 2.322083
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352.6523 1.834045
353.1344 3.469245
353.6165 1.991638
354.0986 5.859741
354.5807 9.279907
355.0628 10.36804
355.5450 9.354614
356.0271 8.496765
356.5092 10.53296
356.9913 15.61963
357.4734 18.72083
357.9555 18.47601
358.4377 17.59222
358.9198 17.01373
359.4019 16.67566
359.8840 16.38214
360.3661 16.15344
360.8482 15.79657
361.3304 14.38782
361.8125 10.83875
362.2946 8.728882
362.7767 10.58191
363.2588 13.80127
363.7409 15.89233
364.2231 16.14410
364.7052 14.98975
365.1873 12.05249
365.6694 6.848572
366.1515 4.328247
366.6336 7.822083
367.1158 12.69531
367.5979 15.91888
368.0800 17.32190
368.5621 17.61011
369.0442 16.51208
369.5263 14.49969
370.0085 14.19702
370.4906 17.00562
370.9727 19.31213
371.4548 17.94653
371.9369 14.28796
372.4190 11.38330
372.9012 10.79413
373.3833 11.32587
373.8654 11.36230
374.3475 10.89520
374.8296 9.982422
375.3117 8.159912
375.7939 6.147827
376.2760 4.988647
376.7581 4.890808
377.2402 5.359863
377.7223 6.423218
378.2044 7.862000
378.6866 8.655212
379.1687 8.325562
379.6508 7.577881
380.1329 7.701721
380.6150 8.709778
381.0971 8.351196
381.5793 3.728027
382.0614 1.800354
382.5435 2.702759
383.0256 1.836853
383.5077 2.031348
383.9898 2.009205
384.4720 4.070740
384.9541 3.270020
385.4362 6.869019
385.9183 10.99377
386.4004 13.97058
386.8825 15.64246
387.3647 15.21643
387.8468 11.72986
388.3289 6.880188
388.8110 5.392395
389.2931 9.110291
389.7752 11.50598
390.2574 10.02979
390.7395 7.049377
391.2216 5.215088
391.7037 5.149414
392.1858 6.389221
392.6679 8.696533
393.1501 12.57343
393.6322 14.56549
394.1143 13.05322
394.5964 11.30896
395.0785 11.14410
395.5606 12.33093
396.0428 13.89575
396.5249 15.32245
397.0070 16.45691
397.4891 16.45667
397.9712 13.61743
398.4533 11.68414
398.9355 11.40546
399.4176 11.89777
399.8997 12.11768
400.3818 11.84558
400.8639 11.85468
401.3460 13.36139
401.8282 17.09070
402.3103 20.41699
402.7924 23.54382
403.2745 25.96930
403.7566 27.07159
404.2387 27.19232
404.7209 27.21582
405.2030 27.70172
405.6851 28.69965
406.1672 30.63324
406.6493 34.02728
407.1314 37.65692
407.6136 40.87262
408.0957 44.28967
408.5778 49.00098
409.0599 55.33960
409.5420 61.69135
410.0241 65.07593
410.5063 64.58020
410.9884 66.40186
411.4705 73.59210
411.9526 81.43152
412.4347 87.41003
412.9168 91.56555
413.3990 95.07166
413.8811 97.99908
414.3632 100.8365
414.8453 105.6634
415.3274 113.1995
415.8095 120.9580
416.2917 127.6667
416.7738 133.7678
417.2559 139.7417
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