#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:47:45 +0300 (Thu, 24 May 2018) $
#$Revision: 777 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000275.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_1000275
loop_
_publ_author_name
'Ye, Y.'
'Smyth, J. R.'
'Boni, P.'
_publ_section_title
;
 Crystal structure and thermal expansion of aragonite-group carbonates by
 single-crystal X-ray diffraction Note: T = 415 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              707
_journal_page_last               712
_journal_paper_doi               10.2138/am.2012.3923
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'natural, unknown locality'
_chemical_formula_sum            'C Ca0.997 O3 Sr0.003'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9667
_cell_length_b                   7.9775
_cell_length_c                   5.7680
_cell_volume                     228.539
_exptl_crystal_density_diffrn    2.913
_cod_original_formula_sum        '(Ca.997 Sr.003) C O3'
_cod_database_code               9014618
_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            R080142.rod
_rod_data_source.block           3500000
_rod_database.code               1000275
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 9014618 COD http://www.crystallography.net/cod/9014618.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
100.6501 0.0000000E+00
101.1323 5.689484
101.6144 9.725517
102.0965 11.81477
102.5786 12.15018
103.0607 20.00913
103.5428 24.17443
104.0250 18.45782
104.5071 9.155579
104.9892 1.399612
105.4713 3.711441
105.9534 5.819153
106.4355 6.284195
106.9177 4.434357
107.3998 0.9988250
107.8819 2.408829
108.3640 5.809143
108.8461 8.887634
109.3282 11.68420
109.8104 11.67493
110.2925 13.84280
110.7746 19.52878
111.2567 28.10837
111.7388 35.51697
112.2209 40.46643
112.7031 44.33929
113.1852 48.26260
113.6673 50.76917
114.1494 54.75568
114.6315 61.07739
115.1136 69.91824
115.5958 80.20328
116.0779 92.36298
116.5600 105.5495
117.0421 118.7215
117.5242 129.9970
118.0063 142.5269
118.4885 158.7172
118.9706 179.3035
119.4527 200.5718
119.9348 220.0549
120.4169 238.6855
120.8990 258.6401
121.3812 282.6622
121.8633 307.5666
122.3454 329.6828
122.8275 347.9272
123.3096 365.2312
123.7917 383.8311
124.2739 403.5588
124.7560 423.8005
125.2381 443.9310
125.7202 464.4675
126.2023 485.5298
126.6844 506.3346
127.1666 529.0574
127.6487 556.1780
128.1308 587.8871
128.6129 624.1388
129.0950 666.6888
129.5771 714.4722
130.0593 763.5133
130.5414 809.6005
131.0235 856.8996
131.5056 916.4183
131.9877 982.5303
132.4698 1044.287
132.9520 1098.840
133.4341 1146.653
133.9162 1193.687
134.3983 1241.185
134.8804 1289.038
135.3625 1338.152
135.8447 1388.955
136.3268 1440.590
136.8089 1492.707
137.2910 1545.522
137.7731 1599.203
138.2552 1653.511
138.7374 1707.465
139.2195 1768.357
139.7016 1839.536
140.1837 1915.244
140.6658 1982.250
141.1479 2039.741
141.6301 2092.150
142.1122 2141.603
142.5943 2187.729
143.0764 2231.961
143.5585 2271.681
144.0406 2309.940
144.5228 2359.139
145.0049 2417.237
145.4870 2487.804
145.9691 2572.009
146.4512 2674.423
146.9333 2784.819
147.4155 2902.912
147.8976 3029.659
148.3797 3163.075
148.8618 3310.429
149.3439 3460.794
149.8260 3607.044
150.3082 3782.225
150.7903 3918.418
151.2724 4019.298
151.7545 4084.964
152.2366 4091.293
152.7188 4032.183
153.2009 3917.050
153.6830 3753.737
154.1651 3513.568
154.6472 3253.793
155.1293 2981.295
155.6115 2691.419
156.0936 2422.487
156.5757 2178.218
157.0578 1957.912
157.5399 1764.309
158.0220 1602.834
158.5042 1461.114
158.9863 1340.192
159.4684 1241.158
159.9505 1153.665
160.4326 1078.946
160.9147 1013.734
161.3969 953.1893
161.8790 895.8389
162.3611 842.4653
162.8432 793.6235
163.3253 750.4505
163.8074 709.8976
164.2896 669.1862
164.7717 630.1341
165.2538 596.2799
165.7359 571.0029
166.2180 550.2924
166.7001 530.6721
167.1823 510.3370
167.6644 493.9584
168.1465 486.4962
168.6286 485.7415
169.1107 485.5576
169.5928 481.4984
170.0750 476.8835
170.5571 474.9667
171.0392 476.5573
171.5213 481.0317
172.0034 489.3711
172.4855 500.8608
172.9677 512.0803
173.4498 518.8904
173.9319 524.6567
174.4140 534.3394
174.8961 550.4305
175.3782 569.4093
175.8604 588.7532
176.3425 608.3442
176.8246 626.9398
177.3067 645.8569
177.7888 663.6722
178.2709 677.1163
178.7531 686.4314
179.2352 690.0048
179.7173 684.2969
180.1994 669.5490
180.6815 650.3885
181.1636 627.8047
181.6458 603.6678
182.1279 584.0991
182.6100 571.7360
183.0921 564.7460
183.5742 558.2944
184.0563 552.2273
184.5385 550.5624
185.0206 558.2970
185.5027 574.4070
185.9848 593.6039
186.4669 615.9994
186.9490 639.9363
187.4312 661.3857
187.9133 679.7832
188.3954 696.5337
188.8775 714.2499
189.3596 732.3073
189.8417 745.3451
190.3239 748.9486
190.8060 745.1788
191.2881 744.6027
191.7702 747.9182
192.2523 751.6653
192.7344 750.3579
193.2166 744.0177
193.6987 739.3059
194.1808 737.6868
194.6629 739.4191
195.1450 748.2426
195.6271 765.2706
196.1093 786.5156
196.5914 805.0005
197.0735 820.1074
197.5556 839.9185
198.0377 868.3135
198.5198 905.5828
199.0020 945.0500
199.4841 986.1056
199.9662 1030.518
200.4483 1081.754
200.9304 1139.864
201.4125 1204.251
201.8947 1277.077
202.3768 1359.346
202.8589 1438.308
203.3410 1515.906
203.8231 1587.884
204.3052 1648.655
204.7874 1701.681
205.2695 1731.336
205.7516 1730.984
206.2337 1700.182
206.7158 1640.453
207.1979 1545.241
207.6801 1427.186
208.1622 1311.167
208.6443 1194.467
209.1264 1085.955
209.6085 989.3361
210.0906 904.7659
210.5728 831.3909
211.0549 771.2131
211.5370 721.2242
212.0191 677.0901
212.5012 640.0112
212.9833 605.0068
213.4655 570.2463
213.9476 535.4393
214.4297 501.6124
214.9118 469.7937
215.3939 438.5150
215.8760 401.9984
216.3581 356.7916
216.8403 314.0575
217.3224 280.2943
217.8045 258.3744
218.2866 235.8328
218.7687 212.5640
219.2508 188.5031
219.7330 163.3729
220.2151 134.8589
220.6972 109.5256
221.1793 91.34595
221.6614 82.82849
222.1435 74.15491
222.6257 64.43005
223.1078 54.61829
223.5899 47.69336
224.0720 46.13525
224.5541 43.48706
225.0362 36.22607
225.5184 21.70215
226.0005 9.183228
226.4826 1.627930
226.9647 10.22083
227.4468 14.88635
227.9289 12.81384
228.4111 11.03210
228.8932 13.10303
229.3753 21.45044
229.8574 27.78479
230.3395 31.41370
230.8216 33.04968
231.3038 34.79944
231.7859 37.54272
232.2680 39.11365
232.7501 38.65356
233.2322 36.35474
233.7143 31.23682
234.1965 20.47937
234.6786 7.458374
235.1607 2.126587
235.6428 9.706909
236.1249 17.42737
236.6070 19.54114
237.0892 13.49036
237.5713 7.273682
238.0534 0.6492920
238.5355 6.015137
239.0176 11.93359
239.4997 16.52625
239.9819 21.23157
240.4640 26.44983
240.9461 31.46460
241.4282 39.12415
241.9103 50.94836
242.3924 64.58972
242.8746 74.60620
243.3567 79.45508
243.8388 83.26599
244.3209 87.82349
244.8030 93.86584
245.2851 98.94409
245.7673 102.7913
246.2494 105.7159
246.7315 108.4509
247.2136 111.2194
247.6957 113.2068
248.1778 114.3021
248.6600 114.7653
249.1421 113.6851
249.6242 110.0308
250.1063 105.1117
250.5884 101.6851
251.0705 100.5724
251.5527 99.81396
252.0348 98.36682
252.5169 95.54980
252.9990 94.36182
253.4811 95.47241
253.9632 97.98877
254.4454 99.99426
254.9275 100.4115
255.4096 102.0789
255.8917 106.4950
256.3738 114.6752
256.8560 121.0391
257.3381 125.7578
257.8202 128.7701
258.3023 129.6052
258.7844 127.1025
259.2665 124.6219
259.7487 123.8508
260.2308 125.6234
260.7129 124.6195
261.1950 118.7065
261.6771 111.1107
262.1592 106.1774
262.6414 105.0548
263.1235 104.5630
263.6056 103.3557
264.0877 101.1112
264.5698 100.9086
265.0519 103.5851
265.5341 107.1626
266.0162 108.9753
266.4983 107.9779
266.9804 108.4905
267.4625 111.6770
267.9446 117.5109
268.4268 125.2296
268.9089 135.9548
269.3910 146.4634
269.8731 153.6754
270.3552 157.4398
270.8373 157.7816
271.3195 153.5956
271.8016 145.5312
272.2837 140.3346
272.7658 138.8069
273.2479 138.2717
273.7300 136.3383
274.2122 132.8958
274.6943 128.6854
275.1764 123.3761
275.6585 117.4301
276.1406 113.4116
276.6227 111.6473
277.1049 110.7975
277.5870 110.3571
278.0691 110.5328
278.5512 108.4844
279.0333 102.5616
279.5154 94.73804
279.9976 92.18274
280.4797 95.64917
280.9618 100.4607
281.4439 103.7850
281.9260 105.6151
282.4081 106.5797
282.8903 106.8766
283.3724 106.0273
283.8545 102.3398
284.3366 95.61267
284.8187 88.20276
285.3008 80.81348
285.7830 73.80542
286.2651 71.00403
286.7472 73.97900
287.2293 78.33057
287.7114 75.76013
288.1935 66.41760
288.6757 56.41479
289.1578 49.55701
289.6399 45.06555
290.1220 39.18774
290.6041 31.31287
291.0862 23.51379
291.5684 18.89661
292.0505 17.43494
292.5326 17.25781
293.0147 18.51404
293.4968 19.78564
293.9789 17.03418
294.4611 9.888550
294.9432 2.057251
295.4253 2.660767
295.9074 4.684326
296.3895 5.817749
296.8716 6.378418
297.3538 6.678589
297.8359 7.825684
298.3180 9.902222
298.8001 11.12305
299.2822 9.100098
299.7643 4.837402
300.2465 0.9348140
300.7286 2.230103
301.2107 4.229614
301.6928 3.958374
302.1749 1.559692
302.6570 1.094482
303.1392 2.947021
303.6213 3.992188
304.1034 4.067017
304.5855 2.368530
305.0676 0.5239260
305.5497 0.5894780
306.0319 2.184082
306.5140 3.324585
306.9961 1.976685
307.4782 0.2998050
307.9603 1.499756
308.4424 0.4599610
308.9246 0.4779050
309.4067 1.212280
309.8888 4.570313
310.3709 6.918091
310.8530 5.303589
311.3351 2.829956
311.8173 2.306152
312.2994 4.757446
312.7815 7.530762
313.2636 9.786377
313.7457 11.21680
314.2278 11.24646
314.7100 7.581665
315.1921 3.994141
315.6742 3.572876
316.1563 7.394531
316.6384 9.570313
317.1205 4.242798
317.6027 3.308594
318.0848 6.358521
318.5669 3.817627
319.0490 13.00488
319.5311 14.20374
320.0132 6.748291
320.4954 0.9377440
320.9775 0.3126220
321.4596 2.271118
321.9417 4.631836
322.4238 7.557983
322.9059 10.19543
323.3881 12.65198
323.8702 14.80334
324.3523 15.75220
324.8344 14.74805
325.3165 12.96997
325.7986 11.11523
326.2808 6.752075
326.7629 5.232544
327.2450 8.635376
327.7271 15.59351
328.2092 20.74670
328.6913 23.64465
329.1735 25.10071
329.6556 25.35022
330.1377 23.56042
330.6198 22.09668
331.1019 20.81311
331.5840 19.88269
332.0662 19.67322
332.5483 20.62891
333.0304 21.63892
333.5125 22.24194
333.9946 22.25806
334.4767 22.85620
334.9589 24.38574
335.4410 26.14075
335.9231 27.15796
336.4052 27.06848
336.8873 27.28333
337.3694 28.76880
337.8515 31.31909
338.3336 30.37512
338.8158 24.33911
339.2979 18.19067
339.7800 17.30408
340.2621 22.77405
340.7442 25.95459
341.2263 24.64209
341.7085 20.36792
342.1906 18.17175
342.6727 18.20044
343.1548 19.29810
343.6369 20.56531
344.1190 22.03650
344.6012 25.22034
345.0833 31.02637
345.5654 37.07324
346.0475 38.41467
346.5296 35.31384
347.0117 32.20142
347.4939 31.43738
347.9760 32.54211
348.4581 34.33020
348.9402 36.90747
349.4223 39.23450
349.9044 39.85254
350.3866 39.20190
350.8687 38.82007
351.3508 39.94788
351.8329 41.46216
352.3150 41.37317
352.7971 39.55847
353.2793 37.39636
353.7614 36.45386
354.2435 35.99512
354.7256 34.61792
355.2077 30.76770
355.6898 27.27197
356.1720 26.92444
356.6541 29.25330
357.1362 32.17725
357.6183 36.25317
358.1004 39.55005
358.5826 39.86694
359.0647 35.54773
359.5468 31.11145
360.0289 28.51294
360.5110 27.41382
360.9931 27.34229
361.4753 30.36658
361.9574 32.70630
362.4395 31.86450
362.9216 26.95471
363.4037 23.08044
363.8858 22.92859
364.3680 24.07166
364.8501 24.07178
365.3322 20.97437
365.8143 18.19714
366.2964 16.36194
366.7785 15.49988
367.2607 15.45227
367.7428 16.23047
368.2249 17.82837
368.7070 20.22754
369.1891 26.08936
369.6712 29.08521
370.1534 27.31458
370.6355 22.59583
371.1176 20.77026
371.5997 24.12427
372.0818 27.26758
372.5639 27.75220
373.0461 24.37158
373.5282 22.11084
374.0103 21.07385
374.4924 21.17407
374.9745 22.52966
375.4566 25.66052
375.9388 27.75281
376.4209 28.71057
376.9030 28.29822
377.3851 26.41895
377.8672 22.46082
378.3493 18.13696
378.8315 15.34827
379.3136 14.26038
379.7957 13.73425
380.2778 13.43494
380.7599 13.72021
381.2420 16.40613
381.7242 21.42261
382.2063 25.20410
382.6884 23.95105
383.1705 19.25488
383.6526 16.69226
384.1347 16.77136
384.6169 18.60852
385.0990 22.40698
385.5811 27.46082
386.0632 30.97986
386.5453 30.83325
387.0274 28.71631
387.5096 26.43298
387.9917 23.99634
388.4738 22.18604
388.9559 21.79541
389.4380 22.39453
389.9201 23.56567
390.4023 26.69336
390.8844 28.67407
391.3665 26.19849
391.8486 20.45142
392.3307 15.90259
392.8128 14.95422
393.2950 15.78308
393.7771 17.57666
394.2592 21.22217
394.7413 23.32874
395.2234 20.45959
395.7055 15.41736
396.1877 12.74487
396.6698 16.06506
397.1519 19.34131
397.6340 20.68127
398.1161 20.00964
398.5982 19.11243
399.0804 17.98743
399.5625 16.66675
400.0446 15.16736
400.5267 13.06738
401.0088 11.57410
401.4909 11.04321
401.9731 11.27124
402.4552 11.27319
402.9373 10.62354
403.4194 10.49426
403.9015 11.62036
404.3836 14.46472
404.8658 16.42651
405.3479 17.15930
405.8300 17.46106
406.3121 18.91541
406.7942 21.86377
407.2763 23.34741
407.7585 21.63403
408.2406 17.51575
408.7227 15.88721
409.2048 16.97168
409.6869 18.59851
410.1690 18.54163
410.6512 17.21509
411.1333 16.97388
411.6154 18.83850
412.0975 20.96423
412.5796 19.76721
413.0617 15.95898
413.5439 13.11328
414.0260 14.28125
414.5081 17.34705
414.9902 19.61792
415.4723 20.99207
415.9544 20.87854
416.4366 17.08630
416.9187 11.83020
417.4008 8.442017
417.8829 9.928345
418.3650 12.14624
418.8471 12.55640
419.3293 11.47424
419.8114 10.76892
420.2935 11.43677
420.7756 12.55103
421.2577 13.40625
421.7398 13.36060
422.2220 14.23474
422.7041 18.00354
423.1862 22.69556
423.6683 24.83557
424.1504 21.96741
424.6325 18.60291
425.1147 15.71851
425.5968 13.28943
426.0789 11.63904
426.5610 11.22803
427.0431 11.21362
427.5252 10.76672
428.0074 9.329590
428.4895 8.678589
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