#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:47:18 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1254 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000660.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_1000660
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
_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 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            R150021.rod
_rod_data_source.block           3500000
_rod_database.code               1000660
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
94.93475 0.0000000E+00
95.41687 0.6303100
95.89898 0.9556880
96.38110 1.429382
96.86321 2.786865
97.34533 4.820068
97.82745 6.167664
98.30956 5.685608
98.79168 3.369080
99.27380 1.454285
99.75591 0.1502690
100.2380 0.6137080
100.7201 0.7637330
101.2023 0.2161870
101.6844 0.9947510
102.1665 2.379639
102.6486 4.065247
103.1307 5.689880
103.6128 6.714050
104.0950 6.949402
104.5771 7.394409
105.0592 8.729431
105.5413 10.47571
106.0234 11.98499
106.5055 13.00562
106.9877 13.54211
107.4698 13.47980
107.9519 11.11041
108.4340 10.65790
108.9161 14.12909
109.3982 20.23615
109.8804 26.23004
110.3625 29.47540
110.8446 29.53479
111.3267 28.88977
111.8088 26.03467
112.2909 23.70886
112.7731 23.38208
113.2552 25.15698
113.7373 28.08514
114.2194 30.91669
114.7015 34.67029
115.1836 36.16492
115.6658 34.06702
116.1479 30.45667
116.6300 27.37897
117.1121 25.57764
117.5942 24.36169
118.0763 22.01337
118.5584 18.01233
119.0406 14.23608
119.5227 11.50732
120.0048 9.466431
120.4869 6.922913
120.9690 2.747620
121.4511 1.673767
121.9333 3.795898
122.4154 2.907227
122.8975 0.9733280
123.3796 0.4805300
123.8617 1.419678
124.3438 2.135132
124.8260 2.148499
125.3081 2.217163
125.7902 3.334412
126.2723 6.327698
126.7544 9.938538
127.2365 10.98407
127.7187 7.284729
128.2008 4.653992
128.6829 4.783325
129.1650 6.852051
129.6471 9.872131
130.1292 13.35254
130.6114 17.24585
131.0935 20.79535
131.5756 23.34204
132.0577 26.20178
132.5398 29.86133
133.0219 34.14594
133.5041 38.48047
133.9862 42.28967
134.4683 45.34149
134.9504 49.73761
135.4325 56.63531
135.9146 63.68909
136.3968 69.26086
136.8789 73.30188
137.3610 77.18823
137.8431 82.43927
138.3252 89.39154
138.8073 96.41339
139.2895 103.0733
139.7716 109.9095
140.2537 117.2469
140.7358 124.9020
141.2179 133.9495
141.7000 146.6702
142.1821 162.6781
142.6643 178.2903
143.1464 191.7920
143.6285 203.6271
144.1106 215.5787
144.5927 228.4443
145.0748 240.9601
145.5570 251.2812
146.0391 259.4283
146.5212 268.8054
147.0033 282.0747
147.4854 299.3760
147.9675 319.5043
148.4497 341.8197
148.9318 367.6639
149.4139 398.4899
149.8960 434.4028
150.3781 474.3677
150.8602 517.0084
151.3424 564.5848
151.8245 610.7549
152.3066 659.3469
152.7887 704.1820
153.2708 743.3515
153.7529 775.4664
154.2351 797.8282
154.7172 803.4146
155.1993 786.1856
155.6814 755.9808
156.1635 708.4155
156.6456 649.8749
157.1278 586.0858
157.6099 519.3431
158.0920 451.7566
158.5741 393.0718
159.0562 343.4131
159.5383 300.6998
160.0205 266.1544
160.5026 238.5266
160.9847 215.2710
161.4668 195.5125
161.9489 179.1018
162.4310 164.6269
162.9131 152.6005
163.3953 141.8334
163.8774 132.2696
164.3595 123.7643
164.8416 115.0125
165.3237 104.7528
165.8058 93.80469
166.2880 83.98328
166.7701 75.35632
167.2522 67.98120
167.7343 62.15344
168.2164 58.05798
168.6985 54.68256
169.1807 51.16785
169.6628 48.08380
170.1449 46.29248
170.6270 46.26843
171.1091 47.73047
171.5912 50.13934
172.0734 53.98932
172.5555 57.85907
173.0376 60.63849
173.5197 63.15363
174.0018 66.50220
174.4839 71.13702
174.9661 77.16278
175.4482 85.21497
175.9303 97.33112
176.4124 109.3672
176.8945 118.9295
177.3766 127.6234
177.8588 138.2113
178.3409 152.8868
178.8230 171.7297
179.3051 191.0435
179.7872 213.9904
180.2693 234.3802
180.7515 252.4865
181.2336 266.6790
181.7157 273.5751
182.1978 269.9579
182.6799 254.9265
183.1620 236.7761
183.6441 212.6200
184.1263 188.6352
184.6084 167.2914
185.0905 148.9166
185.5726 133.0233
186.0547 119.1013
186.5368 107.3329
187.0190 99.54211
187.5011 97.26776
187.9832 97.70380
188.4653 99.51727
188.9474 102.4442
189.4296 105.4848
189.9117 107.4722
190.3938 108.4607
190.8759 110.2927
191.3580 113.8195
191.8401 117.9779
192.3223 121.5002
192.8044 124.1428
193.2865 126.7162
193.7686 129.9030
194.2507 133.6124
194.7328 137.8220
195.2150 142.2560
195.6971 147.2372
196.1792 153.4041
196.6613 160.8380
197.1434 169.4832
197.6255 179.0343
198.1077 189.5948
198.5898 201.5096
199.0719 214.4838
199.5540 228.8917
200.0361 246.1300
200.5182 266.3060
201.0004 289.8160
201.4825 315.1449
201.9646 343.1328
202.4467 375.4983
202.9288 412.8997
203.4109 455.4590
203.8930 504.6144
204.3752 562.6854
204.8573 625.7336
205.3394 695.5646
205.8215 769.0777
206.3036 841.3046
206.7857 911.7073
207.2679 981.6202
207.7500 1023.378
208.2321 1033.777
208.7142 1016.524
209.1963 962.9601
209.6784 880.0483
210.1606 782.4332
210.6427 680.3760
211.1248 572.4185
211.6069 478.8837
212.0890 401.5084
212.5711 335.2970
213.0533 279.6833
213.5354 233.8691
214.0175 196.0319
214.4996 164.9746
214.9817 141.2365
215.4638 121.3899
215.9460 106.3288
216.4281 93.31439
216.9102 80.92609
217.3923 69.22742
217.8744 59.01556
218.3565 51.20831
218.8387 46.13879
219.3208 41.33917
219.8029 36.96069
220.2850 32.67145
220.7671 28.02106
221.2492 23.10474
221.7314 18.66150
222.2135 15.34985
222.6956 13.30096
223.1777 11.54510
223.6598 10.36761
224.1419 9.266785
224.6240 7.773987
225.1062 5.887634
225.5883 4.134583
226.0704 3.014343
226.5525 2.465515
227.0346 1.773315
227.5167 0.9538570
227.9989 6.0302999E-02
228.4810 1.499329
228.9631 3.390747
229.4452 5.059937
229.9273 5.964294
230.4094 6.209290
230.8916 6.171997
231.3737 5.722534
231.8558 5.197998
232.3379 4.989258
232.8200 5.093262
233.3021 5.073059
233.7843 5.044189
234.2664 4.950134
234.7485 4.317627
235.2306 2.926086
235.7127 0.8892820
236.1948 1.591187
236.6770 4.549805
237.1591 7.355042
237.6412 9.577881
238.1233 11.51813
238.6054 13.53925
239.0875 15.77191
239.5697 18.12671
240.0518 20.45697
240.5339 22.85071
241.0160 25.24646
241.4981 26.71625
241.9802 28.26978
242.4624 31.18298
242.9445 36.01721
243.4266 42.02979
243.9087 48.18427
244.3908 54.84760
244.8729 60.61035
245.3550 63.98553
245.8372 66.84119
246.3193 70.99988
246.8014 77.14789
247.2835 83.93542
247.7656 89.12689
248.2477 92.30945
248.7299 94.72375
249.2120 97.02423
249.6941 98.52380
250.1762 98.41339
250.6583 96.48608
251.1404 93.61603
251.6226 91.36816
252.1047 90.55939
252.5868 88.48083
253.0689 83.42419
253.5510 78.17798
254.0331 74.86395
254.5153 73.95673
254.9974 74.19421
255.4795 73.70508
255.9616 72.28870
256.4437 70.51904
256.9258 67.74976
257.4080 65.17206
257.8901 63.32678
258.3722 62.42755
258.8543 62.62994
259.3364 64.34357
259.8185 68.61560
260.3007 71.70349
260.7828 73.64136
261.2649 74.69873
261.7470 75.09229
262.2291 74.80908
262.7112 73.62750
263.1934 71.24976
263.6755 67.50909
264.1576 63.02802
264.6397 57.37158
265.1218 51.54517
265.6039 45.51825
266.0861 39.64233
266.5682 34.89276
267.0503 32.37659
267.5324 32.56714
268.0145 32.10272
268.4966 30.96906
268.9788 29.35938
269.4609 26.68402
269.9430 23.44745
270.4251 21.21246
270.9072 21.43109
271.3893 24.23254
271.8715 25.77502
272.3536 25.20026
272.8357 24.51453
273.3178 24.71655
273.7999 25.55188
274.2820 26.21393
274.7642 26.18762
275.2463 25.47272
275.7284 24.12885
276.2105 21.54901
276.6926 19.15997
277.1747 17.35175
277.6568 16.08557
278.1389 15.39026
278.6211 15.42047
279.1032 15.83740
279.5853 15.11078
280.0674 11.53217
280.5495 9.055603
281.0316 9.815247
281.5138 12.20917
281.9959 13.21564
282.4780 11.40436
282.9601 8.012878
283.4422 6.379822
283.9243 7.122925
284.4065 7.643433
284.8886 7.179260
285.3707 6.330139
285.8528 5.850708
286.3349 6.004028
286.8170 6.226501
287.2992 5.491089
287.7813 3.439575
288.2634 2.054871
288.7455 2.453247
289.2276 3.399231
289.7097 3.057678
290.1919 0.9408570
290.6740 1.282593
291.1561 1.147278
291.6382 1.842651
292.1203 3.272156
292.6024 1.483215
293.0846 1.180786
293.5667 2.535828
294.0488 2.323364
294.5309 1.409241
295.0130 0.3540040
295.4951 0.8399050
295.9773 1.834167
296.4594 3.024963
296.9415 3.696228
297.4236 2.756775
297.9057 0.3751220
298.3878 1.500244
298.8700 1.387329
299.3521 0.4913940
299.8342 2.140015
300.3163 4.223572
300.7984 5.585083
301.2805 4.832642
301.7627 2.492188
302.2448 1.068970
302.7269 2.195313
303.2090 4.908142
303.6911 6.196167
304.1732 5.234497
304.6554 4.361877
305.1375 4.946594
305.6196 6.442505
306.1017 7.307434
306.5838 6.764709
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307.5481 6.013977
308.0302 8.060547
308.5123 9.744507
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309.4765 10.38654
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310.4408 7.172180
310.9229 5.037903
311.4050 5.137878
311.8871 7.584045
312.3692 8.859070
312.8513 6.693420
313.3335 3.723694
313.8156 3.728088
314.2977 7.366150
314.7798 10.89178
315.2619 10.39294
315.7440 6.139893
316.2262 3.205566
316.7083 2.865479
317.1904 3.302246
317.6725 3.169983
318.1546 2.435913
318.6367 1.622375
319.1188 1.011230
319.6010 0.6309200
320.0831 0.4435420
320.5652 0.7128910
321.0473 0.9038090
321.5294 0.4858400
322.0115 0.3104860
322.4937 0.6361690
322.9758 2.1790000E-02
323.4579 1.263306
323.9400 2.087341
324.4221 2.371582
324.9042 2.535400
325.3864 3.011841
325.8685 3.542297
326.3506 3.487000
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329.2433 3.139465
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334.5466 4.898987
335.0287 4.819458
335.5108 4.039734
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336.4750 2.613342
336.9572 4.561707
337.4393 6.367188
337.9214 7.255371
338.4035 7.281006
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339.3677 4.959778
339.8499 2.795166
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340.8141 3.155518
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349.9743 3.306335
350.4564 5.058044
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353.8312 1.841858
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373.5980 3.6132999E-02
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376.4907 2.113464
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383.7224 2.880798
384.2046 3.195374
384.6867 3.416321
385.1688 3.334290
385.6509 2.484436
386.1330 1.354004
386.6151 1.115540
387.0973 1.999817
387.5794 2.946167
388.0615 3.380493
388.5436 3.468628
389.0257 3.381042
389.5078 3.022461
389.9900 2.731384
390.4721 2.856628
390.9542 3.364868
391.4363 3.946411
391.9184 4.637451
392.4005 5.161499
392.8827 5.061401
393.3648 4.291992
393.8469 3.605225
394.3290 3.488892
394.8111 3.612671
395.2932 3.267212
395.7754 2.288818
396.2575 1.522705
396.7396 1.913269
397.2217 3.336060
397.7038 4.130310
398.1859 3.579285
398.6681 2.724792
399.1501 2.700317
399.6323 3.441223
400.1144 3.866455
400.5965 3.135559
401.0786 1.631775
401.5607 0.6121830
402.0428 0.4225460
402.5250 0.1385500
403.0071 1.102783
403.4892 2.268921
403.9713 1.884827
404.4534 0.3067630
404.9355 3.011658
405.4177 4.708618
405.8998 5.131958
406.3819 5.716492
406.8640 7.241760
407.3461 8.266785
407.8282 7.354309
408.3104 5.200806
408.7925 3.645264
409.2746 3.857849
409.7567 5.496033
410.2388 6.978821
410.7209 8.542603
411.2031 9.583984
411.6852 9.564453
412.1673 9.294434
412.6494 9.825500
413.1315 11.30139
413.6136 12.58447
414.0958 11.82605
414.5779 8.205139
415.0600 6.095520
415.5421 6.939392
416.0242 7.895142
416.5063 7.714050
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