#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:44:43 +0300 (Thu, 26 Apr 2018) $
#$Revision: 551 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000099.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_1000099
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 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            R080142.rod
_rod_data_source.block           3500000
_rod_database.code               1000099
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
94.26532 0.0000000E+00
94.74744 1.819580
95.22955 8.656342
95.71167 17.24939
96.19379 21.01730
96.67590 19.22705
97.15802 17.81384
97.64014 17.59155
98.12225 17.27960
98.60437 14.99872
99.08649 9.604156
99.56860 5.576385
100.0507 3.125183
100.5328 3.355255
101.0150 4.538147
101.4971 5.409027
101.9792 6.184692
102.4613 6.592590
102.9434 5.325012
103.4255 3.482178
103.9077 1.570709
104.3898 0.4604490
104.8719 0.9482120
105.3540 1.966492
105.8361 8.749512
106.3182 14.12888
106.8004 16.83469
107.2825 17.48636
107.7646 16.69376
108.2467 15.18695
108.7288 13.08206
109.2109 10.88074
109.6931 7.261230
110.1752 4.807434
110.6573 4.950989
111.1394 7.012756
111.6215 9.193848
112.1036 9.939789
112.5858 9.018799
113.0679 7.842194
113.5500 6.357025
114.0321 4.689148
114.5142 2.728424
114.9964 0.4592290
115.4785 1.582794
115.9606 2.635254
116.4427 2.767303
116.9248 2.721130
117.4069 2.652130
117.8891 2.520874
118.3712 2.257050
118.8533 1.878754
119.3354 1.291565
119.8175 0.9190980
120.2996 0.6719360
120.7818 0.7854000
121.2639 5.258545
121.7460 12.90323
122.2281 19.20905
122.7102 21.85156
123.1923 23.88135
123.6745 26.54047
124.1566 30.12622
124.6387 34.56918
125.1208 39.81027
125.6029 45.89102
126.0850 52.82419
126.5672 59.70877
127.0493 67.68231
127.5314 77.83813
128.0135 90.63181
128.4956 105.2835
128.9777 119.9509
129.4599 132.2650
129.9420 147.2596
130.4241 166.7552
130.9062 188.9870
131.3883 211.6386
131.8704 233.7203
132.3526 255.0480
132.8347 274.8952
133.3168 292.1756
133.7989 309.4929
134.2810 328.8360
134.7632 349.6732
135.2453 369.0072
135.7274 384.2432
136.2095 396.5217
136.6916 410.3527
137.1737 426.0779
137.6559 443.4242
138.1380 462.4252
138.6201 483.2677
139.1022 505.0555
139.5843 527.6487
140.0664 550.9155
140.5486 574.5504
141.0307 598.8249
141.5128 623.3993
141.9949 647.0309
142.4770 670.2191
142.9591 691.5833
143.4413 710.9207
143.9234 728.2474
144.4055 743.5995
144.8876 756.3643
145.3697 766.4939
145.8518 778.0551
146.3340 791.6299
146.8161 806.2433
147.2982 821.7003
147.7803 837.9902
148.2624 855.2734
148.7445 874.1555
149.2267 895.4969
149.7088 914.0539
150.1909 932.8596
150.6730 947.3857
151.1551 955.4695
151.6372 956.6616
152.1194 951.6990
152.6015 941.7043
153.0836 927.6009
153.5657 901.6672
154.0478 860.2487
154.5299 808.7969
155.0121 750.7891
155.4942 686.7684
155.9763 620.7883
156.4584 558.3790
156.9405 499.0106
157.4226 443.8703
157.9048 392.1603
158.3869 344.9720
158.8690 305.0875
159.3511 274.1265
159.8332 249.6020
160.3153 228.1136
160.7975 209.6080
161.2796 192.5505
161.7617 175.8279
162.2438 159.3969
162.7259 144.7883
163.2081 133.2764
163.6902 123.2842
164.1723 113.5558
164.6544 103.8931
165.1365 95.12177
165.6186 88.34793
166.1008 84.09351
166.5829 79.63655
167.0650 72.78824
167.5471 66.69687
168.0292 63.99243
168.5113 65.26764
168.9935 68.50320
169.4756 70.31267
169.9577 69.53867
170.4398 70.04019
170.9219 72.62796
171.4040 76.16946
171.8862 79.74309
172.3683 82.96614
172.8504 85.97186
173.3325 89.14383
173.8146 93.10294
174.2967 96.85202
174.7789 100.0761
175.2610 103.1384
175.7431 106.4154
176.2252 110.1441
176.7073 114.3525
177.1894 118.8806
177.6716 124.5105
178.1537 129.4635
178.6358 133.1990
179.1179 136.0483
179.6000 139.0842
180.0821 143.3029
180.5643 147.3259
181.0464 146.8622
181.5285 139.2071
182.0106 131.8606
182.4927 127.9461
182.9748 127.2037
183.4570 128.5579
183.9391 131.8681
184.4212 136.9958
184.9033 143.1038
185.3854 150.6688
185.8675 158.4128
186.3497 165.1048
186.8318 170.7061
187.3139 176.6643
187.7960 184.2278
188.2781 192.2373
188.7602 199.4121
189.2424 205.4860
189.7245 210.7699
190.2066 215.7222
190.6887 220.4814
191.1708 224.3756
191.6530 226.6811
192.1351 228.2790
192.6172 229.5208
193.0993 230.3169
193.5814 231.6231
194.0635 235.4930
194.5457 242.9052
195.0278 251.1258
195.5099 260.0458
195.9920 269.0764
196.4741 277.2032
196.9562 283.8690
197.4384 290.2535
197.9205 300.0779
198.4026 317.1708
198.8847 332.5712
199.3668 345.2744
199.8489 355.7569
200.3311 363.9136
200.8132 369.5901
201.2953 373.9995
201.7774 381.8743
202.2595 397.7964
202.7416 412.3374
203.2238 424.8703
203.7059 435.4528
204.1880 444.9509
204.6701 453.9673
205.1522 461.5099
205.6343 462.6717
206.1165 457.7222
206.5986 447.0421
207.0807 428.8907
207.5628 405.1020
208.0449 378.3917
208.5270 349.6981
209.0092 319.8033
209.4913 292.4061
209.9734 266.9797
210.4555 243.9382
210.9376 223.9331
211.4197 206.5438
211.9019 190.3636
212.3840 174.7237
212.8661 160.2120
213.3482 148.1289
213.8303 139.3841
214.3124 131.4290
214.7946 123.0805
215.2767 114.4030
215.7588 106.0216
216.2409 98.42001
216.7230 91.09088
217.2052 82.94119
217.6873 73.66406
218.1694 64.30222
218.6515 55.42493
219.1336 47.00887
219.6157 39.41631
220.0979 32.54585
220.5800 26.82622
221.0621 22.97598
221.5442 21.46152
222.0263 20.24348
222.5084 16.97955
222.9906 11.39427
223.4727 6.617950
223.9548 4.460953
224.4369 3.038345
224.9190 0.6968230
225.4011 2.954239
225.8833 6.212128
226.3654 6.530151
226.8475 3.041840
227.3296 0.7914280
227.8117 1.892639
228.2938 3.894287
228.7760 5.625977
229.2581 6.791946
229.7402 7.303848
230.2223 6.821335
230.7044 4.841766
231.1865 3.479065
231.6687 3.696350
232.1508 4.029572
232.6329 3.456696
233.1150 1.840134
233.5971 0.1090700
234.0792 1.298950
234.5614 0.9102170
235.0435 1.484619
235.5256 4.274567
236.0077 7.038681
236.4898 7.925797
236.9719 6.856033
237.4541 5.539856
237.9362 6.402771
238.4183 10.55724
238.9004 14.28465
239.3825 17.75421
239.8646 20.75589
240.3468 23.05046
240.8289 24.72209
241.3110 26.09076
241.7931 27.46877
242.2752 28.55086
242.7573 30.38434
243.2395 33.14035
243.7216 36.39287
244.2037 40.68030
244.6858 45.62000
245.1679 49.18825
245.6501 48.73822
246.1322 42.53534
246.6143 39.51335
247.0964 41.91991
247.5785 45.43672
248.0606 47.61261
248.5428 48.10463
249.0249 47.40797
249.5070 45.74927
249.9891 42.85490
250.4712 40.92599
250.9533 40.35909
251.4355 40.39735
251.9176 40.88585
252.3997 41.79095
252.8818 42.37788
253.3639 41.84740
253.8460 40.20502
254.3282 38.92693
254.8103 38.08850
255.2924 37.55739
255.7745 37.33372
256.2566 37.41330
256.7387 37.56902
257.2209 37.56125
257.7030 37.56253
258.1851 38.22000
258.6672 40.82518
259.1493 43.06967
259.6314 42.86470
260.1136 40.46376
260.5957 38.17830
261.0778 37.35840
261.5599 37.70415
262.0420 37.96700
262.5241 38.50761
263.0063 38.53531
263.4884 36.98236
263.9705 34.06956
264.4526 31.74991
264.9347 30.93227
265.4168 31.38257
265.8990 32.42064
266.3811 34.28329
266.8632 36.21454
267.3453 37.71552
267.8274 38.81813
268.3095 39.77272
268.7917 40.70882
269.2738 41.47618
269.7559 41.77678
270.2380 41.47665
270.7201 41.44522
271.2022 43.01935
271.6844 45.79619
272.1665 47.12024
272.6486 45.66559
273.1307 43.29407
273.6128 41.66112
274.0949 40.76454
274.5771 40.29456
275.0592 40.64810
275.5413 41.49896
276.0234 40.70091
276.5055 36.61153
276.9876 32.56287
277.4698 31.30989
277.9519 32.42741
278.4340 33.66299
278.9161 33.37541
279.3982 32.01808
279.8803 31.75681
280.3625 33.51143
280.8446 35.12843
281.3267 35.40430
281.8088 34.58690
282.2909 33.20468
282.7730 31.24632
283.2552 28.84315
283.7373 26.88535
284.2194 25.80241
284.7015 25.20546
285.1836 25.16014
285.6658 25.01021
286.1479 23.83965
286.6300 20.94728
287.1121 17.18329
287.5942 14.40556
288.0764 12.81473
288.5585 12.11919
289.0406 13.60313
289.5227 15.12076
290.0048 14.03137
290.4869 9.016708
290.9691 2.715408
291.4512 0.3489990
291.9333 0.6477360
292.4154 1.946335
292.8975 2.849426
293.3796 3.503265
293.8618 4.011002
294.3439 4.404602
294.8260 4.593521
295.3081 4.449997
295.7902 3.948563
296.2723 3.244110
296.7545 2.249191
297.2366 1.130188
297.7187 0.2490080
298.2008 1.803574
298.6829 3.001297
299.1650 3.319336
299.6472 2.760818
300.1293 1.501648
300.6114 1.612625
301.0935 4.427185
301.5756 6.131287
302.0577 6.706741
302.5399 6.397949
303.0220 5.103897
303.5041 2.897293
303.9862 1.340637
304.4683 0.9064330
304.9504 0.6271360
305.4326 1.4297000E-02
305.9147 0.6936040
306.3968 1.006332
306.8789 0.5410000
307.3610 0.5074460
307.8431 1.322739
308.3253 2.148300
308.8074 2.240509
309.2895 0.4949950
309.7716 1.662399
310.2537 2.282059
310.7358 0.3656160
311.2180 2.780228
311.7001 4.174286
312.1822 3.015442
312.6643 1.837143
313.1464 0.6863560
313.6285 3.6713000E-02
314.1107 0.3024750
314.5928 1.821228
315.0749 3.504654
315.5570 3.659943
316.0391 1.630112
316.5212 0.4792180
317.0034 1.388779
317.4855 2.586975
317.9676 3.208221
318.4497 3.149277
318.9318 2.732681
319.4139 2.159653
319.8961 1.382919
320.3782 0.8654630
320.8603 0.7633670
321.3424 0.8174590
321.8245 1.033417
322.3066 1.333435
322.7888 1.566223
323.2709 1.626144
323.7530 1.520035
324.2351 1.310135
324.7172 0.7771150
325.1993 0.4652250
325.6815 0.6592250
326.1636 1.111588
326.6457 1.579224
327.1278 2.027405
327.6099 2.206299
328.0920 1.185913
328.5742 2.302917
329.0563 4.191559
329.5384 2.275085
330.0205 0.7530210
330.5026 2.483978
330.9847 2.236221
331.4669 1.332565
331.9490 1.828552
332.4311 4.240768
332.9132 5.762192
333.3953 5.431107
333.8774 4.474655
334.3596 3.084854
334.8417 1.487015
335.3238 0.4589390
335.8059 1.160904
336.2880 3.475739
336.7701 4.844162
337.2523 4.762985
337.7344 4.151291
338.2165 2.503685
338.6986 0.6438750
339.1807 0.5723270
339.6628 4.714691
340.1450 11.28718
340.6271 12.99012
341.1092 6.748642
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342.0735 1.387688
342.5556 3.808372
343.0377 5.578201
343.5198 5.445679
344.0019 4.457138
344.4840 4.334724
344.9662 5.314682
345.4483 6.163757
345.9304 6.017097
346.4125 5.826355
346.8946 6.413445
347.3767 7.906403
347.8589 9.439583
348.3410 10.14991
348.8231 10.04215
349.3052 9.688805
349.7873 9.306854
350.2694 8.708473
350.7516 7.606979
351.2337 6.152405
351.7158 4.997650
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352.6800 4.937469
353.1621 5.053658
353.6443 5.056313
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355.0906 2.727379
355.5727 1.708191
356.0548 0.7187350
356.5370 0.2076030
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357.5012 4.362411
357.9833 6.502617
358.4654 5.748863
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360.3939 5.840645
360.8760 5.771187
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361.8402 4.232407
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362.8045 6.607277
363.2866 6.677383
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366.1793 3.930832
366.6614 7.046463
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368.1078 6.629105
368.5899 8.151550
369.0720 9.697433
369.5541 9.329826
370.0362 7.387299
370.5183 6.033485
371.0005 6.555222
371.4826 7.945572
371.9647 7.816887
372.4468 5.527809
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373.8932 3.625336
374.3753 3.795914
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375.3395 2.675728
375.8216 2.034149
376.3037 1.453453
376.7859 1.473656
377.2680 2.762703
377.7501 4.339569
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380.6428 2.414421
381.1249 2.501541
381.6070 2.686172
382.0891 2.523376
382.5713 2.232338
383.0534 2.377525
383.5355 3.262245
384.0176 4.394005
384.4997 4.669991
384.9818 3.096916
385.4640 2.277794
385.9461 2.721313
386.4282 3.470833
386.9103 4.158928
387.3924 4.843391
387.8745 5.255035
388.3567 4.753349
388.8388 3.057953
389.3209 2.381737
389.8030 3.469002
390.2851 4.657509
390.7672 5.794640
391.2494 6.501053
391.7315 5.898926
392.2136 3.331276
392.6957 0.3442460
393.1778 1.684685
393.6599 2.076431
394.1421 4.369492
394.6242 3.678894
395.1063 1.892670
395.5884 0.6246340
396.0706 0.3016510
396.5527 0.3990780
397.0348 0.2176670
397.5169 0.3676380
397.9990 0.6087880
398.4811 0.2561040
398.9633 0.2130050
399.4454 0.7006230
399.9275 1.155296
400.4096 1.493164
400.8917 1.670021
401.3738 1.655457
401.8560 1.229927
402.3381 0.1442030
402.8202 0.8567050
403.3023 0.2911380
403.7844 1.917419
404.2665 2.370926
404.7487 1.086403
405.2308 0.3948820
405.7129 4.4630002E-03
406.1950 2.372437
406.6771 4.608498
407.1592 7.090729
407.6414 8.444679
408.1235 6.850288
408.6056 2.937752
409.0877 9.2254996E-02
409.5698 1.344353
410.0519 4.879951
410.5341 6.114853
411.0162 4.329224
411.4983 2.605217
411.9804 3.321808
412.4625 5.212143
412.9446 6.186958
413.4268 5.728973
413.9089 4.616997
414.3910 2.968117
414.8731 1.050224
415.3552 0.2337110
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