#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:57:19 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1018 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000474.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_1000474
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        '2 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            R060195.rod
_rod_data_source.block           3500000
_rod_database.code               1000474
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
133.5401 0.0000000E+00
134.0223 36.82556
134.5044 9.339600
134.9865 3.179321
135.4686 46.95544
135.9507 124.5464
136.4328 226.6780
136.9150 349.7878
137.3971 484.1218
137.8792 627.2354
138.3613 786.2192
138.8434 966.4121
139.3255 1165.567
139.8077 1385.298
140.2898 1625.996
140.7719 1901.310
141.2540 2181.616
141.7361 2519.720
142.2182 2875.058
142.7004 3245.172
143.1825 3679.988
143.6646 3994.556
144.1467 4125.175
144.6288 4063.384
145.1109 3975.785
145.5931 3815.412
146.0752 3665.948
146.5573 3625.214
147.0394 3721.052
147.5215 3887.318
148.0036 4105.492
148.4858 4376.298
148.9679 4708.933
149.4500 5105.139
149.9321 5563.567
150.4142 6073.259
150.8963 6686.990
151.3785 7320.781
151.8606 7953.520
152.3427 8645.107
152.8248 9211.463
153.3069 9723.930
153.7890 10110.80
154.2712 10198.40
154.7533 9863.343
155.2354 9324.046
155.7175 8605.520
156.1996 7617.889
156.6817 6659.667
157.1639 5731.781
157.6460 4853.890
158.1281 4093.834
158.6102 3476.448
159.0923 2965.130
159.5744 2541.077
160.0566 2217.154
160.5387 1956.715
161.0208 1776.101
161.5029 1656.368
161.9850 1543.786
162.4671 1437.048
162.9493 1320.569
163.4314 1183.007
163.9135 1007.106
164.3956 828.6411
164.8777 651.3447
165.3598 479.0923
165.8420 329.1223
166.3241 210.9053
166.8062 117.2334
167.2883 41.83105
167.7704 16.23218
168.2525 58.05469
168.7346 81.60718
169.2168 88.50439
169.6989 88.25903
170.1810 89.76562
170.6631 86.54468
171.1452 70.59155
171.6273 32.77637
172.1095 13.34644
172.5916 56.61865
173.0737 97.55225
173.5558 142.1335
174.0379 194.0430
174.5201 252.3484
175.0022 316.3582
175.4843 384.6785
175.9664 459.6514
176.4485 541.4954
176.9306 630.7024
177.4128 728.4297
177.8949 839.0530
178.3770 958.5598
178.8591 1080.559
179.3412 1214.671
179.8233 1345.698
180.3055 1457.004
180.7876 1550.772
181.2697 1611.839
181.7518 1615.400
182.2339 1572.264
182.7160 1516.905
183.1982 1448.252
183.6803 1378.376
184.1624 1331.253
184.6445 1305.185
185.1266 1308.185
185.6087 1346.240
186.0909 1417.429
186.5730 1519.315
187.0551 1658.473
187.5372 1828.003
188.0193 2014.006
188.5014 2219.237
188.9836 2429.203
189.4657 2644.906
189.9478 2861.341
190.4299 3042.308
190.9120 3177.501
191.3941 3259.704
191.8763 3276.228
192.3584 3222.011
192.8405 3117.359
193.3226 2970.834
193.8047 2782.727
194.2868 2602.375
194.7690 2448.341
195.2511 2320.702
195.7332 2210.464
196.2153 2116.979
196.6974 2041.656
197.1795 1991.032
197.6617 1965.229
198.1438 1956.709
198.6259 1961.800
199.1080 1980.344
199.5901 2016.212
200.0722 2069.823
200.5544 2140.209
201.0365 2222.158
201.5186 2314.099
202.0007 2428.495
202.4828 2571.525
202.9649 2743.577
203.4471 2937.498
203.9292 3156.890
204.4113 3396.102
204.8934 3655.263
205.3755 3940.996
205.8576 4210.064
206.3398 4458.561
206.8219 4698.920
207.3040 4835.197
207.7861 4859.870
208.2682 4785.519
208.7503 4615.466
209.2325 4322.396
209.7146 4026.589
210.1967 3774.567
210.6788 3562.841
211.1609 3413.706
211.6430 3335.907
212.1252 3314.005
212.6073 3321.592
213.0894 3370.287
213.5715 3418.018
214.0536 3452.283
214.5357 3481.709
215.0179 3466.000
215.5000 3405.263
215.9821 3299.489
216.4642 3143.111
216.9463 2924.131
217.4284 2683.113
217.9105 2429.187
218.3927 2154.773
218.8748 1900.292
219.3569 1664.545
219.8390 1449.760
220.3211 1255.424
220.8032 1080.074
221.2854 926.7190
221.7675 794.6167
222.2496 688.5022
222.7317 593.0876
223.2138 508.5359
223.6959 434.7644
224.1781 369.8121
224.6602 315.9128
225.1423 267.7418
225.6244 224.5638
226.1065 185.8682
226.5886 149.6216
227.0708 115.7390
227.5529 84.66113
228.0350 56.79785
228.5171 32.64270
228.9992 10.88818
229.4813 8.908936
229.9635 27.52295
230.4456 43.34937
230.9277 56.01465
231.4098 65.87366
231.8919 73.68323
232.3740 78.70032
232.8562 82.70349
233.3383 86.46497
233.8204 90.52771
234.3025 92.54443
234.7846 92.09302
235.2667 89.83997
235.7489 87.22046
236.2310 86.11914
236.7131 81.55151
237.1952 70.87354
237.6773 51.70715
238.1594 35.40833
238.6416 22.78247
239.1237 12.51160
239.6058 2.728882
240.0879 5.741821
240.5700 15.07922
241.0521 25.80420
241.5343 37.66736
242.0164 51.71863
242.4985 68.19690
242.9806 86.68445
243.4627 106.5721
243.9448 127.6592
244.4270 150.5835
244.9091 176.5422
245.3912 207.0315
245.8733 232.7295
246.3554 252.7863
246.8375 268.8494
247.3197 283.0477
247.8018 295.5942
248.2839 305.9064
248.7660 313.6556
249.2481 318.7048
249.7302 322.6570
250.2124 325.3657
250.6945 327.2367
251.1766 328.3344
251.6587 327.3729
252.1408 327.9990
252.6229 331.2664
253.1051 337.3604
253.5872 343.9127
254.0693 350.1993
254.5514 357.9224
255.0335 368.5127
255.5156 381.2305
255.9978 398.2264
256.4799 421.2578
256.9620 450.3621
257.4441 476.7496
257.9262 498.3268
258.4083 519.8865
258.8904 545.5104
259.3726 576.4766
259.8547 608.6235
260.3368 641.8522
260.8189 676.0577
261.3010 706.9766
261.7831 734.1473
262.2653 758.8284
262.7474 780.6702
263.2295 797.4382
263.7116 818.4282
264.1937 845.7056
264.6758 878.3040
265.1580 911.4436
265.6401 942.7837
266.1222 978.6394
266.6043 1023.465
267.0864 1078.896
267.5685 1139.229
268.0507 1205.781
268.5328 1276.684
269.0149 1345.275
269.4970 1411.473
269.9791 1477.485
270.4612 1548.627
270.9434 1628.291
271.4255 1695.510
271.9076 1750.837
272.3897 1792.254
272.8718 1814.393
273.3539 1815.603
273.8361 1802.898
274.3182 1778.961
274.8003 1743.652
275.2824 1698.430
275.7645 1641.293
276.2466 1577.072
276.7288 1513.423
277.2109 1449.576
277.6930 1390.770
278.1751 1340.041
278.6572 1297.111
279.1393 1262.938
279.6215 1238.403
280.1036 1221.056
280.5857 1207.501
281.0678 1197.779
281.5499 1192.098
282.0320 1192.789
282.5142 1199.109
282.9963 1201.301
283.4784 1199.480
283.9605 1193.072
284.4426 1181.246
284.9247 1164.032
285.4069 1142.341
285.8890 1117.097
286.3711 1087.224
286.8532 1047.272
287.3353 995.9996
287.8174 939.2673
288.2996 883.4950
288.7817 828.4319
289.2638 772.1078
289.7459 712.9026
290.2280 652.9797
290.7101 595.4006
291.1923 539.8589
291.6744 489.4298
292.1565 448.5674
292.6386 415.7419
293.1207 382.1885
293.6028 344.5825
294.0850 306.8948
294.5671 276.1829
295.0492 252.5901
295.5313 232.7253
296.0134 214.8699
296.4955 198.2961
296.9777 181.0186
297.4598 162.0807
297.9419 144.1837
298.4240 133.1637
298.9061 127.9767
299.3882 122.3757
299.8704 110.3306
300.3525 95.73108
300.8346 86.33655
301.3167 83.66418
301.7988 82.88562
302.2809 78.53040
302.7631 71.77087
303.2452 65.87549
303.7273 63.52832
304.2094 62.70813
304.6915 60.64221
305.1736 57.19763
305.6558 53.17993
306.1379 49.01428
306.6200 44.77173
307.1021 40.61377
307.5842 34.81299
308.0663 30.16138
308.5485 30.06104
309.0306 34.39001
309.5127 39.07080
309.9948 42.46533
310.4769 44.19238
310.9590 43.64111
311.4412 37.84827
311.9233 32.38770
312.4054 32.30017
312.8875 36.51367
313.3696 39.53076
313.8517 37.92554
314.3339 33.98608
314.8160 29.41541
315.2981 23.58447
315.7802 18.94617
316.2623 16.69824
316.7444 16.63977
317.2266 18.17688
317.7087 23.21814
318.1908 28.32495
318.6729 31.31299
319.1550 31.43188
319.6371 30.59717
320.1193 29.23413
320.6014 27.38623
321.0835 25.10254
321.5656 20.92395
322.0477 17.47290
322.5298 16.44421
323.0120 18.73950
323.4941 19.55164
323.9762 15.86340
324.4583 10.93799
324.9404 8.310303
325.4225 11.65979
325.9047 14.25293
326.3868 13.87622
326.8689 10.40015
327.3510 8.105347
327.8331 8.274414
328.3152 9.184204
328.7974 9.647217
329.2795 9.765259
329.7616 9.205322
330.2437 7.097412
330.7258 3.997925
331.2079 2.978882
331.6901 5.764526
332.1722 8.921631
332.6543 10.76233
333.1364 10.27380
333.6185 10.23157
334.1006 10.71094
334.5828 11.57141
335.0649 12.72754
335.5470 14.97449
336.0291 16.09741
336.5112 14.96753
336.9933 11.00806
337.4755 7.793457
337.9576 5.568970
338.4397 3.871460
338.9218 1.812622
339.4039 1.031250
339.8860 2.636475
340.3681 2.432007
340.8503 0.4478760
341.3324 3.728394
341.8145 11.49805
342.2966 17.65906
342.7787 15.62280
343.2608 4.855591
343.7430 1.948486
344.2251 1.042358
344.7072 4.579102
345.1893 5.879639
345.6714 2.565674
346.1535 1.219604
346.6357 2.659912
347.1178 1.967407
347.5999 2.7465999E-02
348.0820 3.624512
348.5641 7.174194
349.0462 7.031006
349.5284 3.747925
350.0105 1.465454
350.4926 3.818970
350.9747 8.527466
351.4568 10.21362
351.9389 8.449097
352.4211 5.729736
352.9032 5.117920
353.3853 5.579224
353.8674 4.603027
354.3495 1.352173
354.8316 7.774658
355.3138 8.188354
355.7959 3.133667
356.2780 1.645996
356.7601 1.241211
357.2422 1.477051
357.7243 2.798950
358.2065 1.466797
358.6886 1.136597
359.1707 6.028687
359.6528 11.76587
360.1349 14.09912
360.6170 6.035034
361.0992 3.070801
361.5813 5.933960
362.0634 0.2199710
362.5455 6.890137
363.0276 10.96301
363.5097 13.28821
363.9919 15.19055
364.4740 17.49634
364.9561 19.00635
365.4382 18.89563
365.9203 16.99451
366.4024 15.41711
366.8846 14.60291
367.3667 14.35864
367.8488 14.49731
368.3309 16.40808
368.8130 17.06482
369.2951 15.26587
369.7773 11.44482
370.2594 8.763916
370.7415 7.571289
371.2236 7.300049
371.7057 7.657837
372.1878 8.619019
372.6700 10.39001
373.1521 14.52954
373.6342 18.75854
374.1163 18.00647
374.5984 9.015259
375.0805 1.625244
375.5627 0.5620120
376.0448 2.921875
376.5269 5.856689
377.0090 8.610107
377.4911 9.890625
377.9732 6.965820
378.4554 1.355103
378.9375 5.810181
379.4196 3.200684
379.9017 4.114868
380.3838 7.384521
380.8659 6.254517
381.3481 4.156250
381.8302 3.729736
382.3123 4.617920
382.7944 4.233276
383.2765 2.152954
383.7586 0.4090580
384.2408 1.571777
384.7229 1.556763
385.2050 1.469482
385.6871 2.205200
386.1692 3.084351
386.6513 2.768555
387.1335 1.207520
387.6156 0.8879390
388.0977 3.751831
388.5798 6.515015
389.0619 7.614868
389.5440 5.462769
390.0262 2.567993
390.5083 0.5988770
390.9904 0.4145510
391.4725 5.5907998E-02
391.9546 3.926880
392.4367 8.254517
392.9189 9.809937
393.4010 6.932129
393.8831 3.937134
394.3652 2.823242
394.8473 2.966675
395.3294 3.397949
395.8116 4.385620
396.2937 5.104370
396.7758 5.194580
397.2579 4.575195
397.7400 3.627686
398.2221 1.895996
398.7043 0.2878420
399.1864 0.4906010
399.6685 0.5117190
400.1506 0.6042480
400.6327 4.208252
401.1148 9.317261
401.5970 10.58875
402.0791 4.500000
402.5612 1.089355
403.0433 2.339722
403.5254 3.297729
404.0075 5.751953
404.4897 3.634521
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405.9360 0.2977290
406.4181 1.428711
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407.8645 3.777588
408.3466 3.618164
408.8287 3.379517
409.3108 3.740845
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410.2751 4.076660
410.7572 1.307129
411.2393 1.946777
411.7214 2.047974
412.2035 0.6672360
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413.1678 2.020630
413.6499 0.2580570
414.1320 0.9086910
414.6141 0.4997560
415.0962 2.134277
415.5783 1.277832
416.0605 0.6671140
416.5426 0.9815670
417.0247 3.556885
417.5068 8.015747
417.9889 7.138428
418.4710 1.952881
418.9532 2.689209
419.4353 4.540894
419.9174 4.300537
420.3995 2.438354
420.8816 1.656372
421.3637 5.553223
421.8459 8.235596
422.3280 10.35645
422.8101 12.93677
423.2922 16.98096
423.7743 20.71887
424.2564 24.33386
424.7386 27.99548
425.2207 28.32166
425.7028 21.65540
426.1849 13.78442
426.6670 8.418091
427.1491 6.323975
427.6313 5.601929
428.1134 6.708862
428.5955 9.079468
429.0776 11.46997
429.5597 14.78467
430.0418 16.40283
430.5240 14.57629
431.0061 8.873657
431.4882 5.640015
431.9703 5.659424
432.4524 6.514526
432.9345 4.831177
433.4167 0.4934080
433.8988 1.460449
434.3809 0.9703370
434.8630 5.770508
435.3451 8.129639
435.8272 8.101807
436.3094 6.963867
436.7915 5.044067
437.2736 2.878418
437.7557 1.434204
438.2378 0.7530520
438.7199 0.5618900
439.2020 0.8405760
439.6841 1.418457
440.1663 1.935913
440.6484 1.911011
441.1305 1.994751
441.6126 3.067261
442.0947 4.911865
442.5768 6.199219
443.0590 5.797485
443.5411 4.785278
444.0232 3.865967
444.5053 2.824097
444.9874 2.746948
445.4695 5.062866
445.9517 8.488525
446.4338 10.41101
446.9159 9.213745
447.3980 7.974243
447.8801 7.518799
448.3622 7.913330
448.8444 8.443848
449.3265 10.01819
449.8086 10.98193
450.2907 10.25671
450.7728 6.220337
451.2549 3.214478
451.7371 1.851563
452.2192 1.803955
452.7013 2.768921
453.1834 5.261475
453.6655 6.816406
454.1476 5.963501
454.6298 3.011353
455.1119 1.678833
455.5940 2.252441
456.0761 2.941772
456.5582 0.9592290
457.0403 2.880127
457.5225 3.511475
458.0046 1.290894
458.4867 7.457886
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1304.119 0.0000000E+00
