#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:44:20 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1251 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000658.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_1000658
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 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            R060195.rod
_rod_data_source.block           3500000
_rod_database.code               1000658
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
121.2363 0.0000000E+00
121.7184 0.5228580
122.2005 0.9615170
122.6826 2.297516
123.1647 3.378387
123.6468 5.181366
124.1290 7.178802
124.6111 6.280609
125.0932 3.362549
125.5753 1.086914
126.0574 0.8900450
126.5395 2.103180
127.0217 2.804932
127.5038 2.808807
127.9859 1.222961
128.4680 2.740204
128.9501 9.100067
129.4323 16.51413
129.9144 24.94257
130.3965 34.44919
130.8786 44.93738
131.3607 56.24680
131.8428 69.24582
132.3250 85.84830
132.8071 104.6531
133.2892 122.9771
133.7713 138.9864
134.2534 153.4933
134.7355 169.7455
135.2177 188.9569
135.6998 208.3352
136.1819 225.6932
136.6640 241.9247
137.1461 259.0609
137.6282 278.3744
138.1104 299.7683
138.5925 324.3953
139.0746 351.6644
139.5567 382.8570
140.0388 418.8097
140.5209 459.4167
141.0031 504.5044
141.4852 554.3391
141.9673 611.6219
142.4494 667.0128
142.9315 720.0294
143.4136 771.6774
143.8958 820.1082
144.3779 865.5898
144.8600 914.3201
145.3421 975.8631
145.8242 1049.281
146.3063 1141.021
146.7885 1251.232
147.2706 1380.299
147.7527 1528.172
148.2348 1694.801
148.7169 1881.591
149.1990 2097.689
149.6812 2342.870
150.1633 2604.500
150.6454 2894.410
151.1275 3200.864
151.6096 3489.352
152.0917 3772.484
152.5739 3998.480
153.0560 4124.426
153.5381 4149.403
154.0202 4076.180
154.5023 3885.070
154.9844 3573.523
155.4665 3226.824
155.9487 2836.212
156.4308 2445.923
156.9129 2088.465
157.3950 1770.382
157.8771 1492.096
158.3592 1254.609
158.8414 1064.035
159.3235 905.2465
159.8056 778.7590
160.2877 674.8926
160.7698 587.3788
161.2519 514.3969
161.7341 453.4354
162.2162 397.9265
162.6983 348.9316
163.1804 304.7997
163.6625 265.3188
164.1446 230.0444
164.6268 198.7668
165.1089 171.1782
165.5910 147.3411
166.0731 127.1791
166.5552 111.0507
167.0373 98.10620
167.5195 89.12131
168.0016 83.21014
168.4837 78.81848
168.9658 75.01788
169.4479 71.81412
169.9300 69.55811
170.4122 66.84381
170.8943 66.11230
171.3764 69.00842
171.8585 75.09915
172.3406 82.47134
172.8227 89.99268
173.3049 97.65134
173.7870 105.4065
174.2691 111.8315
174.7512 119.3610
175.2333 129.7713
175.7154 143.2783
176.1976 160.1073
176.6797 179.4724
177.1618 201.7659
177.6439 227.1191
178.1260 257.7422
178.6081 290.4561
179.0903 320.8032
179.5724 352.1639
180.0545 376.7232
180.5366 389.8689
181.0187 393.4851
181.5008 388.5145
181.9830 372.3982
182.4651 348.5020
182.9472 326.1128
183.4293 302.6564
183.9114 285.6263
184.3935 276.5285
184.8757 275.0348
185.3578 280.5330
185.8399 293.0186
186.3220 312.3339
186.8041 336.7303
187.2862 369.9893
187.7684 405.0498
188.2505 441.8914
188.7326 478.9627
189.2147 514.5231
189.6968 548.1437
190.1789 580.3410
190.6611 598.9160
191.1432 599.5411
191.6253 591.0810
192.1074 572.9317
192.5895 547.3804
193.0716 518.0117
193.5538 487.4943
194.0359 454.9311
194.5180 428.2192
195.0001 407.2012
195.4822 390.4831
195.9643 377.6155
196.4465 368.5038
196.9286 363.1205
197.4107 361.6198
197.8928 364.4830
198.3749 370.0661
198.8570 377.3751
199.3392 387.7835
199.8213 401.6729
200.3034 419.2718
200.7855 441.3236
201.2676 468.3991
201.7497 501.2580
202.2319 540.4543
202.7140 584.9744
203.1961 636.5430
203.6782 698.7042
204.1603 772.4247
204.6424 850.0338
205.1246 931.4245
205.6067 1013.488
206.0888 1078.060
206.5709 1126.661
207.0530 1153.829
207.5351 1148.313
208.0173 1104.895
208.4994 1045.066
208.9815 974.5818
209.4636 899.6852
209.9457 834.9738
210.4278 785.0583
210.9100 748.8467
211.3921 724.9901
211.8742 716.7688
212.3563 714.8726
212.8384 717.1976
213.3205 721.1311
213.8027 721.9796
214.2848 719.2853
214.7669 711.5956
215.2490 693.4413
215.7311 662.2666
216.2132 623.1074
216.6954 576.5797
217.1775 525.1801
217.6596 472.5525
218.1417 419.8502
218.6238 367.7484
219.1059 320.8316
219.5881 280.1463
220.0702 244.5654
220.5523 213.9723
221.0344 187.8362
221.5165 165.3992
221.9986 146.5796
222.4808 131.1234
222.9629 116.6105
223.4450 102.7564
223.9271 90.48807
224.4092 80.39651
224.8913 71.93977
225.3735 64.32614
225.8556 57.01662
226.3377 50.04669
226.8198 43.23834
227.3019 36.60727
227.7840 30.18422
228.2662 24.07063
228.7483 18.17354
229.2304 12.26875
229.7125 6.090881
230.1946 0.2106480
230.6767 4.760498
231.1589 6.293457
231.6410 7.628250
232.1231 9.593292
232.6052 11.86256
233.0873 13.72246
233.5694 14.72235
234.0516 14.97145
234.5337 15.19244
235.0158 15.57021
235.4979 15.74672
235.9800 15.65337
236.4621 15.27847
236.9443 14.63789
237.4264 13.77493
237.9085 12.61281
238.3906 10.77698
238.8727 7.748627
239.3548 4.778809
239.8370 2.581894
240.3191 0.7920990
240.8012 1.451996
241.2833 4.550064
241.7654 8.445099
242.2475 12.97690
242.7297 18.60384
243.2118 24.01826
243.6939 28.42061
244.1760 32.09622
244.6581 35.93823
245.1402 40.39783
245.6224 45.15578
246.1045 49.64137
246.5866 53.93394
247.0687 57.50793
247.5508 60.09062
248.0329 61.72626
248.5151 62.46661
248.9972 61.96066
249.4793 60.98175
249.9614 60.74394
250.4435 61.34000
250.9256 61.80148
251.4078 61.56956
251.8899 60.74763
252.3720 59.60194
252.8541 57.66176
253.3362 56.16396
253.8183 56.45134
254.3005 58.52734
254.7826 61.07095
255.2647 63.13014
255.7468 64.87984
256.2289 67.28879
256.7110 70.75427
257.1931 74.67029
257.6753 78.34363
258.1574 81.88385
258.6395 85.87056
259.1216 90.76221
259.6037 96.41803
260.0858 102.2356
260.5680 108.7454
261.0501 114.5511
261.5322 118.8324
262.0143 121.8332
262.4964 124.2966
262.9785 126.1988
263.4607 127.7781
263.9428 130.5369
264.4249 134.9812
264.9070 140.0309
265.3891 144.4720
265.8712 149.0059
266.3534 155.0808
266.8355 163.8605
267.3176 174.8128
267.7997 185.4310
268.2818 194.6971
268.7639 205.3665
269.2461 219.5101
269.7282 235.2464
270.2103 249.9952
270.6924 262.5758
271.1745 273.0522
271.6566 281.5372
272.1388 288.4240
272.6209 292.1837
273.1030 292.6932
273.5851 290.3959
274.0672 285.5313
274.5493 278.0822
275.0315 268.6844
275.5136 258.8013
275.9957 247.8400
276.4778 237.4822
276.9599 227.5896
277.4420 218.5066
277.9242 210.4723
278.4063 203.5371
278.8884 197.8117
279.3705 193.5081
279.8526 191.0227
280.3347 189.2660
280.8169 188.4051
281.2990 187.9195
281.7811 187.5685
282.2632 187.2475
282.7453 186.8116
283.2274 186.2106
283.7096 186.0075
284.1917 184.1376
284.6738 180.3796
285.1559 175.3776
285.6380 169.3671
286.1201 162.4676
286.6023 154.6376
287.0844 145.4955
287.5665 134.4827
288.0486 124.5518
288.5307 116.2889
289.0128 108.3623
289.4950 100.1243
289.9771 91.54728
290.4592 82.98367
290.9413 74.69751
291.4234 66.70284
291.9055 59.79202
292.3877 54.72283
292.8698 49.94612
293.3519 44.89724
293.8340 39.77980
294.3161 35.15221
294.7982 31.47786
295.2804 28.67036
295.7625 25.56562
296.2446 21.06610
296.7267 17.60495
297.2088 16.23412
297.6909 16.02518
298.1731 15.67926
298.6552 14.52222
299.1373 12.75793
299.6194 11.16621
300.1015 9.544624
300.5836 8.275528
301.0658 7.926292
301.5479 7.733246
302.0300 6.500031
302.5121 3.818336
302.9942 0.8658520
303.4763 0.1911770
303.9585 4.577171
304.4406 7.082443
304.9227 6.709984
305.4048 5.156158
305.8869 3.453751
306.3690 1.984039
306.8512 0.9358670
307.3333 0.6357800
307.8154 1.526939
308.2975 1.998985
308.7796 1.792786
309.2617 1.444603
309.7439 1.332100
310.2260 1.435509
310.7081 1.438950
311.1902 0.9965210
311.6723 1.0910000E-03
312.1544 0.6355440
312.6366 0.7443920
313.1187 0.7289660
313.6008 0.6434780
314.0829 0.5513990
314.5650 0.6036760
315.0471 0.9569240
315.5293 1.557869
316.0114 1.627831
316.4935 0.5770570
316.9756 0.3559800
317.4577 0.9121090
317.9398 1.188820
318.4220 1.357338
318.9041 1.503929
319.3862 1.595284
319.8683 1.528046
320.3504 1.300079
320.8326 0.8923490
321.3147 8.3221003E-02
321.7968 0.7904130
322.2789 1.475716
322.7610 1.865578
323.2431 1.916008
323.7253 1.495132
324.2074 0.1407700
324.6895 0.9165650
325.1716 1.545181
325.6537 1.757179
326.1358 1.579346
326.6180 1.104912
327.1001 0.6578370
327.5822 0.5949940
328.0643 1.001678
328.5464 1.270653
329.0285 1.445152
329.5107 1.474960
329.9928 1.083633
330.4749 0.5042190
330.9570 0.3731770
331.4391 1.275185
331.9212 3.071281
332.4034 3.759499
332.8855 1.896378
333.3676 0.4494550
333.8497 0.1715850
334.3318 0.6064220
334.8139 1.136513
335.2961 1.460701
335.7782 1.587601
336.2603 1.503456
336.7424 0.7016680
337.2245 0.4823380
337.7066 1.602776
338.1888 2.919281
338.6709 3.311478
339.1530 2.521698
339.6351 1.260910
340.1172 0.6492610
340.5993 1.144157
341.0815 1.118942
341.5636 0.1409680
342.0457 1.257889
342.5278 1.383209
343.0099 0.5774080
343.4920 0.5420680
343.9742 1.490463
344.4563 2.284752
344.9384 2.558594
345.4205 1.448936
345.9026 0.6471630
346.3847 0.8799360
346.8669 1.719841
347.3490 2.332382
347.8311 2.162079
348.3132 1.463554
348.7953 1.318253
349.2774 2.407776
349.7596 2.968353
350.2417 2.199966
350.7238 1.045563
351.2059 0.5189670
351.6880 0.9548030
352.1701 1.772606
352.6523 1.914505
353.1344 0.9758990
353.6165 0.6160050
354.0986 1.658302
354.5807 2.804260
355.0628 3.253639
355.5450 2.989708
356.0271 2.573677
356.5092 2.537903
356.9913 2.896484
357.4734 3.243378
357.9555 3.476662
358.4377 3.804100
358.9198 4.576828
359.4019 5.499527
359.8840 5.928467
360.3661 5.355324
360.8482 4.084541
361.3304 3.049797
361.8125 2.202225
362.2946 2.016525
362.7767 3.445435
363.2588 5.210991
363.7409 5.899948
364.2231 5.007790
364.7052 3.465973
365.1873 2.321655
365.6694 1.583435
366.1515 1.404518
366.6336 2.169662
367.1158 3.239326
367.5979 4.369446
368.0800 5.493263
368.5621 6.147514
369.0442 5.575668
369.5263 4.088387
370.0085 3.456955
370.4906 4.341454
370.9727 5.235039
371.4548 4.894554
371.9369 3.798279
372.4190 3.010429
372.9012 3.218193
373.3833 3.727333
373.8654 3.473457
374.3475 2.433548
374.8296 1.488548
375.3117 0.9234700
375.7939 0.7314830
376.2760 0.9354320
376.7581 1.657433
377.2402 2.465233
377.7223 3.147194
378.2044 3.675972
378.6866 3.917633
379.1687 3.776558
379.6508 3.351395
380.1329 2.897545
380.6150 2.451286
381.0971 1.583641
381.5793 0.8206020
382.0614 3.238609
382.5435 3.129784
383.0256 0.1087040
383.5077 2.818687
383.9898 2.991905
384.4720 0.8163910
384.9541 0.1820600
385.4362 1.180725
385.9183 2.782173
386.4004 3.378174
386.8825 3.133377
387.3647 2.584091
387.8468 1.864616
388.3289 1.190834
388.8110 1.275513
389.2931 2.650871
389.7752 3.568100
390.2574 3.307426
390.7395 2.530846
391.2216 1.994705
391.7037 1.884674
392.1858 2.028992
392.6679 2.231522
393.1501 2.490059
393.6322 2.838188
394.1143 3.577675
394.5964 4.121048
395.0785 3.963028
395.5606 3.315598
396.0428 2.825027
396.5249 2.960632
397.0070 3.550537
397.4891 3.747055
397.9712 3.192467
398.4533 2.715271
398.9355 2.429619
399.4176 2.229958
399.8997 1.930984
400.3818 1.548531
400.8639 1.288406
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401.8282 2.182281
402.3103 2.549454
402.7924 2.388054
403.2745 1.996880
403.7566 1.203033
404.2387 0.2745360
404.7209 9.1209002E-02
405.2030 0.7877040
405.6851 2.652092
406.1672 3.476410
406.6493 2.502518
407.1314 1.529442
407.6136 0.7729870
408.0957 0.3119430
408.5778 0.3384780
409.0599 0.9318620
409.5420 1.674942
410.0241 1.883278
410.5063 1.414703
410.9884 1.156448
411.4705 1.520187
411.9526 1.903198
412.4347 1.993317
412.9168 1.788666
413.3990 1.420486
413.8811 0.8498990
414.3632 0.1441420
414.8453 0.3243480
415.3274 0.6053240
415.8095 0.5188370
416.2917 0.3567580
416.7738 1.563927
417.2559 2.524773
417.7380 3.112549
418.2201 3.383736
418.7022 3.311226
419.1844 2.925598
419.6665 2.503967
420.1486 2.128151
420.6307 1.771675
421.1128 1.349220
421.5949 0.8280180
422.0771 0.4152760
422.5592 0.1144870
423.0413 6.9430000E-03
423.5234 0.2982640
424.0055 1.013817
424.4876 1.764336
424.9698 2.317093
425.4519 2.643295
425.9340 2.764046
426.4161 2.332443
426.8982 1.943886
427.3803 2.078758
427.8625 2.548889
428.3446 2.939926
428.8267 3.086014
429.3088 3.163162
429.7909 3.519730
430.2730 4.515106
430.7552 4.929398
431.2373 4.178986
431.7194 3.277092
432.2015 3.115913
432.6836 3.593781
433.1657 3.849678
433.6479 3.123390
434.1300 1.535843
434.6121 0.6975170
435.0942 0.9422530
435.5763 1.523354
436.0584 2.959259
436.5406 4.434433
437.0227 4.923889
437.5048 4.104492
437.9869 2.667221
438.4690 1.587463
438.9511 0.7985690
439.4333 0.5698320
439.9154 1.627617
440.3975 2.559822
440.8796 2.615540
441.3617 1.955582
441.8438 1.402344
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