#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:27:56 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1115 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100052.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_2100052
loop_
_publ_author_name
'Rossell, H. J.'
_publ_section_title
;
 Calzirtite - A fluorite-related superstructure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              593
_journal_page_last               595
_journal_paper_doi               10.1107/S0567740882003446
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O8 Ti Zr2.5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.2203
_cell_length_b                   15.2203
_cell_length_c                   10.1224
_cell_volume                     2344.930
_exptl_crystal_density_diffrn    5.031
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Ca Ti Zr2.5 O8'
_cod_database_code               9015981
_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            R080084.rod
_rod_data_source.block           3500000
_rod_database.code               2100052
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 9015981 COD http://www.crystallography.net/cod/9015981.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
97.34460 0.0000000E+00
97.82672 2.836060
98.30884 5.935669
98.79095 8.937744
99.27307 10.80627
99.75519 8.668579
100.2373 7.225464
100.7194 8.762695
101.2015 8.381470
101.6837 9.140259
102.1658 9.438110
102.6479 7.691650
103.1300 4.990601
103.6121 3.612061
104.0942 5.332886
104.5764 8.489990
105.0585 10.98584
105.5406 11.41052
106.0227 10.58630
106.5048 11.09412
106.9869 13.82031
107.4691 16.80237
107.9512 19.62512
108.4333 23.44299
108.9154 28.22083
109.3975 31.79492
109.8796 32.18628
110.3618 32.62866
110.8439 34.99744
111.3260 37.22375
111.8081 38.30676
112.2902 38.02490
112.7723 36.83276
113.2544 35.36816
113.7366 33.89502
114.2187 31.48950
114.7008 27.52686
115.1829 23.01758
115.6650 18.80005
116.1471 15.16418
116.6293 11.97009
117.1114 8.954102
117.5935 6.129150
118.0756 3.389771
118.5577 0.5104980
119.0398 2.334839
119.5220 4.797852
120.0041 6.920410
120.4862 8.283081
120.9683 8.273926
121.4504 6.386719
121.9325 4.058228
122.4147 2.469116
122.8968 1.690552
123.3789 0.8770750
123.8610 0.5982670
124.3431 2.249634
124.8252 3.431519
125.3074 3.552124
125.7895 3.556763
126.2716 5.580078
126.7537 10.65930
127.2358 15.99841
127.7179 21.25159
128.2001 26.05994
128.6822 29.93689
129.1643 32.39233
129.6464 33.59314
130.1285 35.47241
130.6107 38.19348
131.0928 41.55505
131.5749 46.08459
132.0570 51.28748
132.5391 56.19141
133.0212 59.83826
133.5034 61.99524
133.9855 64.61304
134.4676 67.01831
134.9497 70.29187
135.4318 75.95178
135.9139 83.76636
136.3960 91.18750
136.8782 94.77014
137.3603 93.35229
137.8424 94.49890
138.3245 100.2784
138.8066 108.2008
139.2887 115.7000
139.7709 122.3801
140.2530 127.8639
140.7351 131.0493
141.2172 132.1539
141.6993 133.3893
142.1814 135.7678
142.6636 139.0228
143.1457 142.2096
143.6278 145.0641
144.1099 147.8268
144.5920 150.7159
145.0741 153.7225
145.5563 156.8647
146.0384 160.3627
146.5205 164.3223
147.0026 167.6655
147.4847 169.5839
147.9668 171.2278
148.4490 173.3157
148.9311 175.9518
149.4132 178.6367
149.8953 180.3284
150.3774 179.6321
150.8595 181.1421
151.3417 186.5111
151.8238 192.9188
152.3059 198.0001
152.7880 200.8804
153.2701 202.5986
153.7522 205.6135
154.2344 212.6526
154.7165 217.8309
155.1986 220.5957
155.6807 221.5070
156.1628 221.4581
156.6449 220.8683
157.1271 219.6941
157.6092 217.6725
158.0913 214.7727
158.5734 211.2511
159.0555 207.1427
159.5376 202.4922
160.0198 197.2943
160.5019 191.3622
160.9840 184.9156
161.4661 179.0067
161.9482 175.0505
162.4303 170.3690
162.9125 162.2885
163.3946 150.9471
163.8767 140.3024
164.3588 133.1367
164.8409 128.2266
165.3230 123.4374
165.8052 118.7543
166.2873 113.7284
166.7694 107.1237
167.2515 97.88037
167.7336 90.75513
168.2157 89.62024
168.6979 91.38464
169.1800 92.53406
169.6621 91.26624
170.1442 88.66614
170.6263 87.97778
171.1084 90.80798
171.5906 93.03381
172.0727 92.24634
172.5548 90.31836
173.0369 89.95581
173.5190 93.00977
174.0011 99.04309
174.4833 104.3582
174.9654 108.6941
175.4475 112.3864
175.9296 114.8317
176.4117 116.6193
176.8938 118.8168
177.3760 122.2970
177.8581 127.1163
178.3402 131.9269
178.8223 137.1219
179.3044 142.1998
179.7865 146.6691
180.2687 150.7117
180.7508 154.9359
181.2329 159.8505
181.7150 165.5653
182.1971 171.5886
182.6792 179.2655
183.1614 186.0487
183.6435 190.0026
184.1256 191.2317
184.6077 191.8190
185.0898 193.7159
185.5719 196.9851
186.0541 199.0110
186.5362 199.2430
187.0183 198.4739
187.5004 197.4847
187.9825 196.3784
188.4646 194.6154
188.9468 191.5491
189.4289 187.3518
189.9110 182.4435
190.3931 177.0222
190.8752 170.9128
191.3573 163.7794
191.8395 155.5271
192.3216 146.3949
192.8037 135.8746
193.2858 124.6294
193.7679 114.1692
194.2500 106.1471
194.7322 99.56897
195.2143 90.76917
195.6964 78.03027
196.1785 65.69177
196.6606 56.11755
197.1427 48.61755
197.6249 41.77881
198.1070 34.52637
198.5891 27.00623
199.0712 20.79419
199.5533 16.69751
200.0354 13.14880
200.5176 9.532471
200.9997 5.971313
201.4818 2.843262
201.9639 0.5244140
202.4460 0.9703370
202.9281 2.458130
203.4103 4.303833
203.8924 5.786743
204.3745 6.681885
204.8566 7.013428
205.3387 6.888062
205.8208 6.390259
206.3030 5.499756
206.7851 4.306641
207.2672 2.404663
207.7493 0.5949710
208.2314 0.6102290
208.7135 1.369507
209.1957 2.314941
209.6778 4.128662
210.1599 7.059814
210.6420 8.696777
211.1241 7.881348
211.6062 7.027710
212.0884 7.047363
212.5705 8.109497
213.0526 10.32141
213.5347 14.02112
214.0168 19.44788
214.4989 23.85022
214.9811 27.14697
215.4632 29.61157
215.9453 31.16089
216.4274 31.88184
216.9095 32.42578
217.3916 33.51355
217.8737 35.09192
218.3559 35.57971
218.8380 33.06335
219.3201 30.68408
219.8022 31.70447
220.2843 36.36682
220.7664 41.38403
221.2486 44.03723
221.7307 44.80994
222.2128 45.75378
222.6949 46.90527
223.1770 48.48950
223.6591 50.77954
224.1413 53.80786
224.6234 57.33472
225.1055 61.46692
225.5876 65.94702
226.0697 70.34216
226.5518 74.69177
227.0340 78.78735
227.5161 82.16418
227.9982 84.60339
228.4803 87.05701
228.9624 90.10901
229.4445 93.47961
229.9267 96.86401
230.4088 100.0394
230.8909 103.2264
231.3730 107.0002
231.8551 111.8301
232.3372 116.0175
232.8194 118.2781
233.3015 119.7809
233.7836 121.9542
234.2657 125.5459
234.7478 129.8926
235.2299 133.4181
235.7121 135.6541
236.1942 138.0447
236.6763 141.5426
237.1584 145.2036
237.6405 147.8628
238.1227 148.9010
238.6048 149.1412
239.0869 150.9307
239.5690 156.2075
240.0511 159.5341
240.5332 159.2866
241.0154 157.2047
241.4975 154.7478
241.9796 152.5304
242.4617 150.6417
242.9438 149.4441
243.4259 149.8751
243.9081 149.4718
244.3902 147.6853
244.8723 145.1824
245.3544 142.5331
245.8365 139.9513
246.3186 137.4132
246.8008 134.8353
247.2829 132.3213
247.7650 129.5944
248.2471 126.6860
248.7292 123.5531
249.2113 119.7893
249.6935 115.3380
250.1756 111.0428
250.6577 108.6139
251.1398 110.0841
251.6219 110.5684
252.1040 109.2920
252.5862 107.4865
253.0683 105.9241
253.5504 104.9156
254.0325 104.8132
254.5146 106.2798
254.9967 110.5471
255.4789 114.2303
255.9610 116.5953
256.4431 118.8032
256.9252 121.7826
257.4073 125.7819
257.8894 130.6125
258.3716 136.0861
258.8537 142.4910
259.3358 148.9075
259.8179 154.6683
260.3000 160.8541
260.7821 168.5668
261.2643 177.9694
261.7464 188.1555
262.2285 198.2118
262.7106 208.1263
263.1927 218.3475
263.6748 228.6523
264.1570 239.3896
264.6391 250.9611
265.1212 263.3632
265.6033 276.0626
266.0854 288.7494
266.5675 301.3119
267.0497 312.3271
267.5318 320.8494
268.0139 328.3904
268.4960 335.6821
268.9781 342.8435
269.4602 350.9041
269.9424 360.8651
270.4245 372.4032
270.9066 383.1155
271.3887 392.9926
271.8708 401.9445
272.3529 409.6973
272.8351 416.4062
273.3172 422.9615
273.7993 429.9316
274.2814 437.0557
274.7635 443.6595
275.2456 449.4410
275.7278 454.9358
276.2099 460.9619
276.6920 467.3643
277.1741 472.5941
277.6562 475.6041
278.1383 476.9546
278.6205 478.2046
279.1026 479.3441
279.5847 480.2585
280.0668 481.2083
280.5489 482.0582
281.0310 481.8579
281.5132 480.1190
281.9953 477.1101
282.4774 473.7117
282.9595 470.0912
283.4416 465.2017
283.9237 458.0503
284.4059 448.9500
284.8880 439.1272
285.3701 428.5042
285.8522 418.0719
286.3343 409.2292
286.8164 401.8950
287.2986 393.7310
287.7807 383.2273
288.2628 370.8114
288.7449 357.9437
289.2270 344.4966
289.7091 331.2874
290.1913 318.4438
290.6734 306.1125
291.1555 294.7013
291.6376 285.2771
292.1197 276.9478
292.6018 267.1692
293.0840 255.3152
293.5661 243.6467
294.0482 233.6681
294.5303 224.9268
295.0124 216.5527
295.4945 208.8228
295.9767 201.0892
296.4588 191.7219
296.9409 179.9857
297.4230 169.2167
297.9051 161.2578
298.3872 155.1528
298.8694 150.2173
299.3515 146.7528
299.8336 143.4238
300.3157 138.3416
300.7978 131.2219
301.2799 124.0281
301.7621 116.8969
302.2442 110.3427
302.7263 105.1343
303.2084 101.6016
303.6905 98.23547
304.1726 92.95801
304.6548 85.64502
305.1369 79.78882
305.6190 77.65686
306.1011 76.12463
306.5832 72.39087
307.0653 66.36841
307.5475 60.74927
308.0296 58.13062
308.5117 58.24414
308.9938 57.71094
309.4759 55.90576
309.9580 53.57300
310.4402 51.30835
310.9223 49.04456
311.4044 46.46887
311.8865 42.88818
312.3686 38.73132
312.8507 35.90747
313.3329 34.99438
313.8150 34.50903
314.2971 33.58228
314.7792 32.44421
315.2613 31.54077
315.7434 31.23975
316.2256 31.17139
316.7077 30.46863
317.1898 28.88599
317.6719 27.28467
318.1540 25.91663
318.6361 24.77417
319.1183 24.02612
319.6004 23.90710
320.0825 23.64490
320.5646 21.94373
321.0467 18.52881
321.5288 15.42114
322.0110 13.18677
322.4931 11.59741
322.9752 10.67578
323.4573 10.44775
323.9394 10.41663
324.4215 10.50098
324.9037 10.68896
325.3858 9.545532
325.8679 5.877563
326.3500 1.705933
326.8321 2.141602
327.3142 5.443359
327.7964 7.178833
328.2785 5.425171
328.7606 1.150635
329.2427 0.7786870
329.7248 0.7308350
330.2069 3.211670
330.6891 5.838989
331.1712 8.230103
331.6533 9.477539
332.1354 8.581909
332.6175 6.586792
333.0996 5.586426
333.5818 5.744507
334.0639 6.389160
334.5460 7.885986
335.0281 9.441772
335.5102 10.05139
335.9923 9.310303
336.4745 7.931152
336.9566 6.468506
337.4387 4.876587
337.9208 4.046143
338.4029 5.031372
338.8850 6.375244
339.3671 6.523560
339.8492 5.285156
340.3314 3.920776
340.8135 3.760742
341.2956 4.488159
341.7777 3.856323
342.2598 0.5261230
342.7419 2.889648
343.2241 4.033936
343.7062 3.261841
344.1883 2.244873
344.6704 1.504883
345.1525 1.112061
345.6346 1.448364
346.1168 2.839966
346.5989 3.959229
347.0810 3.100342
347.5631 1.357056
348.0452 0.7126460
348.5273 2.127563
349.0095 4.440552
349.4916 6.956177
349.9737 9.713013
350.4558 10.71875
350.9379 7.693604
351.4200 3.128662
351.9022 1.111938
352.3843 2.411377
352.8664 4.655640
353.3485 6.678711
353.8306 8.444946
354.3127 9.781006
354.7949 10.57361
355.2770 11.01807
355.7591 11.03186
356.2412 10.59351
356.7233 11.03723
357.2054 13.88074
357.6876 17.57263
358.1697 19.35376
358.6518 18.64502
359.1339 17.64758
359.6160 18.33691
360.0981 20.43848
360.5803 22.43298
361.0624 24.28076
361.5445 25.85608
362.0266 26.82080
362.5087 27.27942
362.9908 28.05115
363.4730 29.71851
363.9551 31.94653
364.4372 33.67175
364.9193 34.60681
365.4014 35.55701
365.8835 36.88074
366.3657 38.44409
366.8478 39.90112
367.3299 41.07373
367.8120 42.36182
368.2941 44.66064
368.7762 48.45837
369.2584 51.06860
369.7405 51.28162
370.2226 50.62805
370.7047 50.49487
371.1868 51.07410
371.6689 52.00269
372.1511 53.01562
372.6332 54.11963
373.1153 55.00696
373.5974 55.45166
374.0795 55.93347
374.5616 56.50439
375.0438 57.28931
375.5259 58.68164
376.0080 61.00208
376.4901 63.83545
376.9722 65.68616
377.4543 64.97571
377.9365 65.31531
378.4186 68.15796
378.9007 71.73267
379.3828 73.98230
379.8649 74.37280
380.3470 73.96240
380.8292 74.23682
381.3113 75.51416
381.7934 76.52954
382.2755 77.23267
382.7576 77.75952
383.2397 78.08740
383.7219 78.29504
384.2040 78.55762
384.6861 78.84851
385.1682 79.15430
385.6503 79.68921
386.1324 80.90137
386.6146 82.40894
387.0967 84.37805
387.5788 86.17834
388.0609 87.07446
388.5430 86.76416
389.0251 85.75916
389.5073 85.09204
389.9894 84.96082
390.4715 85.21777
390.9536 85.97461
391.4357 86.79187
391.9178 87.42041
392.4000 87.77637
392.8821 87.90576
393.3642 87.75220
393.8463 87.36230
394.3284 87.93445
394.8105 90.62170
395.2927 92.96692
395.7748 93.76294
396.2569 93.57910
396.7390 93.58496
397.2211 94.50793
397.7032 95.97607
398.1854 96.77417
398.6675 96.29175
399.1496 96.69104
399.6317 99.84692
400.1138 103.6558
400.5959 106.3981
401.0781 107.6575
401.5602 108.2267
402.0423 108.7733
402.5244 109.2966
403.0065 109.6094
403.4886 109.3926
403.9708 109.5605
404.4529 110.9442
404.9350 113.0828
405.4171 114.8475
405.8992 115.2957
406.3813 115.5199
406.8635 117.4807
407.3456 121.4053
407.8277 124.7897
408.3098 125.9451
408.7919 125.8662
409.2740 126.3682
409.7562 127.8268
410.2383 129.5354
410.7204 131.0254
411.2025 132.3789
411.6846 133.7770
412.1667 135.1743
412.6489 136.9933
413.1310 140.0460
413.6131 144.3110
414.0952 148.1189
414.5773 150.8658
415.0594 153.0442
415.5416 154.7896
416.0237 156.3156
416.5058 158.6295
416.9879 162.5847
417.4700 167.8462
417.9521 172.3823
418.4343 175.0468
418.9164 178.2774
419.3985 182.9347
419.8806 188.4555
420.3627 194.2210
420.8448 200.0470
421.3270 205.5842
421.8091 210.1659
422.2912 212.9911
422.7733 216.9070
423.2554 222.9677
423.7375 229.3370
424.2197 234.8027
424.7018 239.4490
425.1839 244.0658
425.6660 249.2802
426.1481 254.8078
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