#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:19:18 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1079 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000521.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_1000521
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        '3 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            R150021.rod
_rod_data_source.block           3500000
_rod_database.code               1000521
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
89.78320 0.0000000E+00
90.26532 0.3325810
90.74744 2.6977999E-02
91.22955 1.961731
91.71167 5.143738
92.19379 8.679504
92.67590 12.52454
93.15802 15.34451
93.64014 14.54379
94.12225 11.25320
94.60437 9.102448
95.08649 9.758698
95.56860 12.71210
96.05072 14.35928
96.53284 14.42035
97.01495 13.21274
97.49707 11.03452
97.97919 9.576965
98.46130 8.016327
98.94342 6.697266
99.42554 5.733124
99.90765 4.482788
100.3898 2.815826
100.8719 1.130493
101.3540 2.5024001E-02
101.8361 0.4162290
102.3182 0.6788020
102.8004 0.9575200
103.2825 1.336182
103.7646 1.323303
104.2467 0.6751710
104.7288 0.2539980
105.2109 0.4977420
105.6931 0.6500550
106.1752 1.400085
106.6573 0.9070740
107.1394 1.687195
107.6215 4.013611
108.1036 5.824127
108.5858 7.268188
109.0679 9.100006
109.5500 11.79401
110.0321 14.55536
110.5142 16.93887
110.9963 19.35294
111.4785 21.00168
111.9606 21.22659
112.4427 20.11938
112.9248 20.03580
113.4069 22.49783
113.8890 25.49265
114.3712 27.44061
114.8533 27.40027
115.3354 26.83917
115.8175 26.34763
116.2996 26.02554
116.7817 24.99240
117.2639 22.35400
117.7460 18.98181
118.2281 15.97998
118.7102 13.44925
119.1923 11.59494
119.6744 10.72836
120.1566 11.04407
120.6387 11.53625
121.1208 11.50220
121.6029 11.17526
122.0850 11.02502
122.5671 11.34976
123.0493 11.92856
123.5314 12.59958
124.0135 13.42365
124.4956 14.09341
124.9777 14.01819
125.4598 13.41110
125.9420 13.09232
126.4241 13.79178
126.9062 15.11487
127.3883 16.29401
127.8704 16.99368
128.3525 17.70895
128.8347 19.35068
129.3168 21.88370
129.7989 24.47614
130.2810 26.46921
130.7631 27.96671
131.2452 29.43970
131.7274 30.79965
132.2095 32.31384
132.6916 34.85095
133.1737 38.54337
133.6558 42.54837
134.1379 46.08447
134.6201 49.16357
135.1022 52.46542
135.5843 55.94824
136.0664 59.73239
136.5485 64.91397
137.0306 71.99634
137.5128 79.35846
137.9949 84.79855
138.4770 87.74966
138.9591 91.68161
139.4412 97.83200
139.9233 106.2349
140.4055 115.5104
140.8876 125.7511
141.3697 136.8120
141.8518 148.6482
142.3339 161.4916
142.8160 174.4683
143.2982 187.8660
143.7803 202.9171
144.2624 213.8099
144.7445 218.8804
145.2266 220.2944
145.7087 222.4991
146.1909 224.1926
146.6730 228.3687
147.1551 236.1877
147.6372 247.2448
148.1193 262.4467
148.6014 282.6994
149.0836 307.1998
149.5657 334.1083
150.0478 362.4041
150.5299 393.2871
151.0120 427.5634
151.4941 470.3768
151.9763 510.0701
152.4584 549.8329
152.9405 587.6577
153.4226 614.6062
153.9047 632.9492
154.3868 638.3243
154.8690 628.3538
155.3511 594.6077
155.8332 554.2567
156.3153 506.6725
156.7974 453.0010
157.2795 402.1017
157.7617 354.1001
158.2438 310.4980
158.7259 272.3660
159.2080 240.2710
159.6901 213.3839
160.1722 192.0543
160.6544 176.1747
161.1365 163.8260
161.6186 156.7986
162.1007 152.1048
162.5828 146.7905
163.0649 140.2034
163.5471 132.5055
164.0292 123.2061
164.5113 112.3532
164.9934 101.9895
165.4755 92.99634
165.9576 85.04434
166.4398 77.83301
166.9219 70.91083
167.4040 64.86621
167.8861 60.12256
168.3682 56.75705
168.8503 54.19070
169.3325 52.18219
169.8146 50.71375
170.2967 49.79205
170.7788 49.31656
171.2609 49.50085
171.7430 50.41974
172.2252 52.10431
172.7073 54.66187
173.1894 58.62512
173.6715 63.63260
174.1536 68.71436
174.6357 72.30283
175.1179 76.16794
175.6000 82.68332
176.0821 92.23392
176.5642 103.1566
177.0463 113.8238
177.5284 124.5318
178.0106 136.0254
178.4927 148.9134
178.9748 162.9038
179.4569 178.2007
179.9390 195.8661
180.4211 211.4226
180.9033 220.5067
181.3854 223.3230
181.8675 220.7580
182.3496 211.4001
182.8317 197.1785
183.3138 181.5791
183.7960 164.5082
184.2781 147.7851
184.7602 134.1605
185.2423 123.4119
185.7244 114.7158
186.2065 106.8260
186.6887 100.3688
187.1708 97.86194
187.6529 100.0807
188.1350 105.2473
188.6171 110.4912
189.0992 115.8781
189.5814 122.0276
190.0635 130.2661
190.5456 140.1718
191.0277 148.1059
191.5098 153.7516
191.9919 157.2357
192.4741 158.3375
192.9562 157.0061
193.4383 154.4568
193.9204 150.8619
194.4025 146.3376
194.8846 142.8246
195.3668 140.4158
195.8489 139.2833
196.3310 139.9548
196.8131 142.5025
197.2952 146.2728
197.7773 150.5781
198.2595 155.3607
198.7416 162.4711
199.2237 172.2713
199.7058 184.3187
200.1879 196.8285
200.6700 209.4880
201.1522 224.6284
201.6343 243.5769
202.1164 266.2982
202.5985 293.3000
203.0806 324.2144
203.5627 359.4041
204.0449 400.3022
204.5270 447.7483
205.0091 498.1353
205.4912 551.2993
205.9733 609.0934
206.4554 659.7253
206.9376 705.8442
207.4197 742.5662
207.9018 752.2952
208.3839 732.7030
208.8660 691.8148
209.3481 630.6636
209.8303 543.0703
210.3124 461.3558
210.7945 387.8602
211.2766 323.2984
211.7587 268.1942
212.2408 223.2742
212.7230 186.1248
213.2051 155.2001
213.6872 131.1180
214.1693 111.2656
214.6514 96.37177
215.1335 85.51538
215.6157 75.06540
216.0978 64.53918
216.5799 55.12543
217.0620 47.71594
217.5441 42.97104
218.0262 38.19397
218.5084 32.76709
218.9905 27.03268
219.4726 23.18295
219.9547 22.21478
220.4368 21.34906
220.9189 18.45761
221.4011 11.97443
221.8832 7.734772
222.3653 7.189667
222.8474 9.273560
223.3295 8.831482
223.8116 4.223572
224.2938 0.3103640
224.7759 1.979187
225.2580 0.7300420
225.7401 2.688202
226.2222 3.595306
226.7043 3.482880
227.1865 2.291931
227.6686 0.9219360
228.1507 3.793518
228.6328 4.788574
229.1149 2.902283
229.5970 1.467865
230.0792 0.5642700
230.5613 0.2533870
231.0434 1.007965
231.5255 3.692352
232.0076 6.150024
232.4897 7.093750
232.9719 5.694214
233.4540 4.647369
233.9361 4.278870
234.4182 4.314423
234.9003 3.793213
235.3824 2.445282
235.8646 0.9256590
236.3467 0.3712160
236.8288 1.014618
237.3109 2.464020
237.7930 5.313049
238.2751 8.947296
238.7573 11.19437
239.2394 11.09595
239.7215 10.90054
240.2036 11.55972
240.6857 13.22598
241.1678 15.39597
241.6500 18.20074
242.1321 21.60245
242.6142 25.37161
243.0963 29.31744
243.5784 33.61191
244.0605 38.54419
244.5427 44.99936
245.0248 49.89383
245.5069 52.34506
245.9890 53.56796
246.4711 56.30722
246.9532 61.88586
247.4354 66.90009
247.9175 69.96680
248.3996 70.63586
248.8817 70.79199
249.3638 70.26837
249.8459 69.33481
250.3281 68.55920
250.8102 68.41827
251.2923 67.57602
251.7744 65.42484
252.2565 61.64029
252.7386 57.96875
253.2208 53.82803
253.7029 50.17929
254.1850 48.66931
254.6671 50.43945
255.1492 52.10092
255.6313 52.43472
256.1135 51.10526
256.5956 50.63617
257.0777 51.21735
257.5598 52.45166
258.0419 53.81265
258.5240 55.23096
259.0062 56.90234
259.4883 59.04196
259.9704 61.66226
260.4525 63.80865
260.9346 65.62048
261.4167 66.72461
261.8989 66.56036
262.3810 64.84521
262.8631 62.67508
263.3452 60.21515
263.8273 57.43936
264.3094 54.57117
264.7916 51.29916
265.2737 48.39920
265.7558 46.60498
266.2379 46.10837
266.7200 46.28604
267.2021 47.45703
267.6843 49.47925
268.1664 49.86081
268.6485 47.69818
269.1306 45.41110
269.6127 45.06198
270.0948 46.96338
270.5770 49.51019
271.0591 52.76334
271.5412 56.40369
272.0233 58.83524
272.5054 59.90234
272.9875 60.02979
273.4697 59.35284
273.9518 57.74869
274.4339 56.14023
274.9160 54.73950
275.3981 53.33008
275.8802 51.09735
276.3624 47.96902
276.8445 44.47125
277.3266 40.66068
277.8087 36.45972
278.2908 33.23212
278.7729 31.38364
279.2551 30.23401
279.7372 28.08911
280.2193 24.73981
280.7014 21.74026
281.1835 20.15149
281.6656 19.94769
282.1478 19.25232
282.6299 17.83905
283.1120 16.20880
283.5941 15.02490
284.0762 14.30884
284.5583 13.58810
285.0405 12.48694
285.5226 11.06863
286.0047 10.18155
286.4868 10.04681
286.9689 10.11285
287.4510 9.352448
287.9332 7.785217
288.4153 6.239075
288.8974 4.990051
289.3795 3.924622
289.8616 2.863922
290.3438 1.827148
290.8259 1.270721
291.3080 1.982056
291.7901 3.681061
292.2722 4.804871
292.7543 4.731903
293.2365 3.890900
293.7186 3.046234
294.2007 2.180664
294.6828 1.371002
295.1649 0.4627690
295.6470 0.3356020
296.1292 0.2529910
296.6113 1.438904
297.0934 3.520874
297.5755 4.032806
298.0576 3.087524
298.5397 1.559296
299.0219 0.5784300
299.5040 2.802856
299.9861 3.856232
300.4682 3.190063
300.9503 1.892670
301.4324 1.254974
301.9146 1.128815
302.3967 0.8658140
302.8788 0.4042050
303.3609 1.925995
303.8430 2.433075
304.3251 1.580261
304.8073 0.3925780
305.2894 0.3381960
305.7715 0.6892400
306.2536 0.8552250
306.7357 1.087555
307.2178 1.116211
307.7000 0.4497380
308.1821 1.036804
308.6642 2.271820
309.1463 2.047821
309.6284 1.111053
310.1105 0.6297610
310.5927 1.752502
311.0748 3.030609
311.5569 3.356262
312.0390 2.708252
312.5211 1.993347
313.0032 1.491455
313.4854 1.283142
313.9675 1.458221
314.4496 2.831024
314.9317 3.906097
315.4138 3.775879
315.8959 2.587311
316.3781 1.464294
316.8602 0.7240600
317.3423 0.4048160
317.8244 0.6008610
318.3065 1.963196
318.7886 2.944702
319.2708 2.705231
319.7529 1.643005
320.2350 0.8805850
320.7171 0.9663090
321.1992 1.269287
321.6813 1.454193
322.1635 1.331665
322.6456 1.405701
323.1277 2.314484
323.6098 3.388916
324.0919 3.513641
324.5740 0.8379820
325.0562 1.291046
325.5383 1.532959
326.0204 0.8342290
326.5025 2.369415
326.9846 1.999817
327.4667 1.047852
327.9489 0.9267880
328.4310 2.950653
328.9131 4.364410
329.3952 4.598175
329.8773 3.625885
330.3594 2.747772
330.8416 1.722626
331.3237 1.004120
331.8058 0.9872740
332.2879 2.416229
332.7700 3.252899
333.2521 3.077423
333.7343 2.141571
334.2164 1.685608
334.6985 1.863312
335.1806 2.269348
335.6627 2.668396
336.1448 2.930481
336.6270 3.621582
337.1091 5.109680
337.5912 6.758423
338.0733 7.148376
338.5554 5.933960
339.0375 4.560303
339.5197 3.489929
340.0018 2.717346
340.4839 2.554016
340.9660 3.137085
341.4481 4.019897
341.9302 4.735352
342.4124 5.309998
342.8945 5.400208
343.3766 4.533569
343.8587 3.030151
344.3408 3.137573
344.8229 5.089966
345.3051 7.024780
345.7872 6.916626
346.2693 5.093750
346.7514 3.805298
347.2335 3.717346
347.7156 4.148560
348.1978 3.535889
348.6799 1.982178
349.1620 0.8161620
349.6441 1.417969
350.1262 3.031860
350.6083 3.713928
351.0905 2.954285
351.5726 2.022156
352.0547 2.608765
352.5368 4.291809
353.0189 5.773193
353.5010 6.718628
353.9832 6.972717
354.4653 5.911560
354.9474 3.366333
355.4295 1.149414
355.9116 0.8433840
356.3937 1.744507
356.8759 2.713379
357.3580 3.434204
357.8401 4.015625
358.3222 4.852722
358.8043 5.858826
359.2864 6.172729
359.7686 4.392700
360.2507 2.201660
360.7328 1.133240
361.2149 1.896301
361.6970 3.019470
362.1791 4.084534
362.6613 5.053467
363.1434 5.908691
363.6255 7.179321
364.1076 7.947510
364.5897 7.562622
365.0718 5.504089
365.5540 3.945801
366.0361 3.494385
366.5182 3.652161
367.0003 3.871033
367.4824 4.349365
367.9645 4.596741
368.4467 4.413330
368.9288 3.743896
369.4109 3.454773
369.8930 4.103943
370.3751 4.719543
370.8572 4.622009
371.3394 3.335083
371.8215 2.124207
372.3036 0.7730100
372.7857 0.4348750
373.2678 0.2853390
373.7499 2.079102
374.2321 4.261475
374.7142 5.040649
375.1963 4.074707
375.6784 3.190002
376.1605 2.336548
376.6426 1.658386
377.1248 1.453003
377.6069 1.745544
378.0890 2.385742
378.5711 3.340759
379.0532 4.438110
379.5353 5.071594
380.0175 5.306396
380.4996 5.149353
380.9817 4.145447
381.4638 2.501831
381.9459 2.070251
382.4280 3.283875
382.9102 5.331055
383.3923 7.574768
383.8744 10.06201
384.3565 11.36768
384.8386 9.665222
385.3207 6.260681
385.8029 3.879089
386.2850 2.858948
386.7671 2.588440
387.2492 2.687439
387.7313 3.085266
388.2134 3.611023
388.6956 4.680725
389.1777 5.498596
389.6598 5.060730
390.1419 3.469910
390.6240 2.087097
391.1061 2.055237
391.5883 2.524231
392.0704 2.573792
392.5525 1.450012
393.0346 0.6010130
393.5167 0.9424440
393.9988 2.104004
394.4810 3.052185
394.9631 3.550415
395.4452 3.645203
395.9273 3.234131
396.4094 2.046753
396.8915 1.181885
397.3737 0.9465330
397.8558 1.091614
398.3379 1.319763
398.8200 2.104736
399.3021 2.423828
399.7842 1.578247
400.2664 0.4277950
400.7485 0.9154050
401.2306 1.345337
401.7127 3.905640
402.1948 5.208435
402.6769 4.741211
403.1591 4.044678
403.6412 2.881470
404.1233 1.681519
404.6054 1.744019
405.0875 3.628296
405.5696 5.121338
406.0518 5.201904
406.5339 3.820618
407.0160 2.301941
407.4981 0.5049440
407.9802 0.8084110
408.4623 0.3483280
408.9445 1.842529
409.4266 3.451050
409.9087 3.855530
410.3908 3.373962
410.8729 2.344604
411.3550 0.8042600
411.8372 0.2389530
412.3193 0.3801880
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