#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:52:32 +0300 (Thu, 07 Jun 2018) $
#$Revision: 981 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000439.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_1000439
loop_
_publ_author_name
'Dickens, B.'
'Bowen, J. S.'
_publ_section_title
;
 The crystal structure of BaCa(CO3)2 (barytocalcite) Locality: Cumberland,
 England
;
_journal_name_full
;Journal of Research of the National Bureau of Standards - Physics and
 Chemistry
;
_journal_page_first              197
_journal_page_last               203
_journal_volume                  75
_journal_year                    1971
_chemical_compound_source        R050288
_chemical_formula_sum            'C2 Ba Ca O6'
_chemical_name_mineral           Barytocalcite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.05
_cell_angle_gamma                90
_cell_length_a                   8.092
_cell_length_b                   5.2344
_cell_length_c                   6.544
_cell_volume                     266.378
_exptl_crystal_density_diffrn    3.708
_cod_original_formula_sum        'Ba Ca C2 O6'
_cod_database_code               9013465
_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            R050288.rod
_rod_data_source.block           3500000
_rod_database.code               1000439
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 9013465 COD http://www.crystallography.net/cod/9013465.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
123.6911 0.0000000E+00
124.1732 11.87817
124.6553 2.583008
125.1375 4.739502
125.6196 0.5139160
126.1017 13.27637
126.5838 37.10669
127.0659 68.53687
127.5480 104.7407
128.0302 146.5015
128.5123 190.1978
128.9944 233.1033
129.4765 274.6333
129.9586 310.7869
130.4407 339.2788
130.9229 360.0315
131.4050 372.6128
131.8871 374.3936
132.3692 369.2039
132.8513 363.2600
133.3334 350.8357
133.8156 325.6833
134.2977 295.2725
134.7798 271.3765
135.2619 252.6272
135.7440 239.7356
136.2261 231.6194
136.7083 223.5601
137.1904 215.4004
137.6725 208.1267
138.1546 203.4539
138.6367 202.1055
139.1188 199.6614
139.6010 194.3936
140.0831 186.2490
140.5652 181.0134
141.0473 178.5540
141.5294 179.0752
142.0115 183.1887
142.4937 192.5884
142.9758 201.6541
143.4579 208.5618
143.9400 212.2844
144.4221 217.7397
144.9042 224.4380
145.3864 232.9214
145.8685 243.5623
146.3506 255.4116
146.8327 270.6790
147.3148 290.6516
147.7969 316.8105
148.2791 343.8140
148.7612 371.9451
149.2433 400.7532
149.7254 429.8955
150.2075 457.1714
150.6896 486.5251
151.1718 519.4600
151.6539 563.3792
152.1360 600.3652
152.6181 627.7480
153.1002 647.6113
153.5823 666.2139
154.0645 690.6216
154.5466 709.4978
155.0287 717.4795
155.5108 706.3347
155.9929 693.8726
156.4750 680.6648
156.9572 667.4951
157.4393 657.8369
157.9214 653.1987
158.4035 651.7407
158.8856 652.3125
159.3677 654.1187
159.8499 658.5183
160.3320 664.9834
160.8141 673.8076
161.2962 687.2168
161.7783 706.4722
162.2604 730.2876
162.7426 757.5996
163.2247 796.6084
163.7068 831.6599
164.1889 855.0286
164.6710 866.9287
165.1531 875.0959
165.6353 885.5913
166.1174 893.5239
166.5995 893.6221
167.0816 880.7285
167.5637 862.1021
168.0458 841.1150
168.5280 817.2922
169.0101 792.1409
169.4922 769.6558
169.9743 746.0654
170.4564 715.9800
170.9385 672.6765
171.4207 624.6274
171.9028 578.7749
172.3849 535.6147
172.8670 493.4346
173.3491 449.7737
173.8312 405.9526
174.3134 364.3481
174.7955 328.3157
175.2776 294.4253
175.7597 257.2410
176.2418 215.5137
176.7239 177.1860
177.2061 149.6836
177.6882 130.8799
178.1703 115.2754
178.6524 98.70459
179.1345 83.84473
179.6166 76.24756
180.0988 76.98730
180.5809 81.08545
181.0630 78.39453
181.5451 68.85400
182.0272 68.55420
182.5093 92.00781
182.9915 129.4697
183.4736 156.8711
183.9557 172.1938
184.4378 179.2778
184.9199 178.9326
185.4020 172.5430
185.8842 171.4585
186.3663 184.6528
186.8484 208.7534
187.3305 230.5562
187.8126 248.8833
188.2947 266.0952
188.7769 285.3032
189.2590 306.5493
189.7411 330.4937
190.2232 358.4043
190.7053 389.8115
191.1874 421.4277
191.6696 451.9121
192.1517 485.4565
192.6338 530.8477
193.1159 588.3130
193.5980 651.3711
194.0801 718.5933
194.5623 789.1743
195.0444 855.2529
195.5265 912.9443
196.0086 969.3662
196.4907 1041.245
196.9728 1129.942
197.4550 1222.193
197.9371 1310.606
198.4192 1395.125
198.9013 1481.588
199.3834 1576.283
199.8655 1667.000
200.3477 1728.057
200.8298 1759.621
201.3119 1758.756
201.7940 1721.473
202.2761 1646.573
202.7582 1548.715
203.2404 1426.174
203.7225 1283.860
204.2046 1130.399
204.6867 960.6787
205.1688 796.7920
205.6509 652.8159
206.1331 528.4106
206.6152 421.3257
207.0973 333.1123
207.5794 261.1274
208.0615 197.6006
208.5436 142.3877
209.0258 95.75830
209.5079 59.09473
209.9900 33.69141
210.4721 12.19922
210.9542 6.492188
211.4363 21.54443
211.9185 29.33936
212.4006 27.98682
212.8827 23.50488
213.3648 20.00098
213.8469 18.46045
214.3290 14.35352
214.8112 8.267578
215.2933 0.7236330
215.7754 16.97559
216.2575 42.26758
216.7396 71.50098
217.2217 101.5620
217.7038 131.9312
218.1860 164.4824
218.6681 199.7847
219.1502 237.0605
219.6323 272.7759
220.1144 305.4927
220.5965 338.6016
221.0787 374.0938
221.5608 413.4492
222.0429 451.4316
222.5250 489.1982
223.0071 525.3867
223.4892 553.6528
223.9714 576.8252
224.4535 587.9985
224.9356 582.8652
225.4177 557.1313
225.8998 525.5459
226.3819 487.2100
226.8641 443.0571
227.3462 397.6895
227.8283 348.5664
228.3104 302.4858
228.7925 264.1128
229.2746 237.2056
229.7568 208.0928
230.2389 173.8398
230.7210 137.1602
231.2031 107.6748
231.6852 86.91016
232.1673 71.01221
232.6495 58.95801
233.1316 53.52393
233.6137 45.45801
234.0958 32.69092
234.5779 17.61133
235.0600 7.346191
235.5422 4.395508
236.0243 2.595215
236.5064 1.492188
236.9885 12.19434
237.4706 15.22803
237.9527 7.661133
238.4349 6.779785
238.9170 18.57080
239.3991 25.38086
239.8812 33.03809
240.3633 43.60352
240.8454 55.93164
241.3276 73.86963
241.8097 97.20703
242.2918 125.9429
242.7739 160.7266
243.2560 206.0439
243.7381 250.3389
244.2203 288.1792
244.7024 314.8193
245.1845 348.9170
245.6666 394.6650
246.1487 445.9038
246.6308 491.0264
247.1130 524.4858
247.5951 561.1265
248.0772 606.5479
248.5593 664.0156
249.0414 718.6738
249.5235 767.1709
250.0057 814.8262
250.4878 871.7759
250.9699 941.3687
251.4520 1014.376
251.9341 1085.291
252.4162 1151.056
252.8984 1231.611
253.3805 1329.124
253.8626 1440.718
254.3447 1558.839
254.8268 1683.853
255.3089 1818.118
255.7911 1960.858
256.2732 2112.629
256.7553 2274.726
257.2374 2453.246
257.7195 2636.829
258.2017 2813.678
258.6838 2989.635
259.1659 3150.914
259.6480 3302.773
260.1301 3445.649
260.6122 3535.524
261.0944 3574.562
261.5765 3557.949
262.0586 3476.783
262.5407 3320.496
263.0228 3129.854
263.5049 2908.262
263.9871 2655.152
264.4692 2404.496
264.9513 2148.536
265.4334 1903.068
265.9155 1676.531
266.3976 1472.143
266.8798 1289.446
267.3619 1132.568
267.8440 998.7935
268.3261 876.6699
268.8082 767.1338
269.2903 668.5532
269.7725 581.0034
270.2546 506.2422
270.7367 438.2715
271.2188 376.5654
271.7009 321.7334
272.1830 275.8145
272.6652 240.1528
273.1473 210.6865
273.6294 185.6255
274.1115 166.0923
274.5936 144.5781
275.0757 119.7061
275.5579 93.23975
276.0400 70.70947
276.5221 51.90283
277.0042 36.32568
277.4863 24.02441
277.9684 14.99756
278.4506 8.832520
278.9327 6.091309
279.4148 4.993652
279.8969 1.040039
280.3790 6.184082
280.8611 12.34033
281.3433 14.12012
281.8254 11.56982
282.3075 12.03369
282.7896 17.20215
283.2717 22.52148
283.7538 19.23486
284.2360 6.813477
284.7181 4.375488
285.2002 7.392090
285.6823 3.670410
286.1644 6.810059
286.6465 17.60205
287.1287 32.15674
287.6108 47.84668
288.0929 64.28174
288.5750 75.34473
289.0571 75.96533
289.5392 69.46484
290.0214 69.34912
290.5035 76.27832
290.9856 84.66553
291.4677 90.05811
291.9498 92.31152
292.4319 90.13086
292.9141 81.08154
293.3962 68.54053
293.8783 61.52832
294.3604 60.13867
294.8425 57.82373
295.3246 47.48145
295.8068 31.67090
296.2889 18.37549
296.7710 9.552734
297.2531 3.937500
297.7352 4.1503999E-02
298.2173 2.226563
298.6995 3.658203
299.1816 5.053223
299.6637 6.100586
300.1458 6.229492
300.6279 5.267090
301.1100 3.388672
301.5922 1.308105
302.0743 1.206543
302.5564 5.140137
303.0385 12.73682
303.5206 21.47705
304.0027 27.61572
304.4849 30.06982
304.9670 31.90234
305.4491 36.85596
305.9312 43.49609
306.4133 48.41016
306.8954 49.68604
307.3776 48.59766
307.8597 45.45020
308.3418 40.13086
308.8239 36.21289
309.3060 37.18555
309.7881 41.30811
310.2703 45.64990
310.7524 52.24658
311.2345 56.41797
311.7166 52.91748
312.1987 42.00293
312.6808 31.87451
313.1630 27.10742
313.6451 25.46436
314.1272 24.56738
314.6093 25.94629
315.0914 25.55225
315.5735 18.73096
316.0557 7.077148
316.5378 0.6381840
317.0199 3.080566
317.5020 10.05029
317.9841 14.54785
318.4662 14.76514
318.9484 12.66504
319.4305 8.174805
319.9126 1.850098
320.3947 4.931152
320.8768 14.35107
321.3589 22.14111
321.8411 26.05420
322.3232 24.98438
322.8053 22.12744
323.2874 16.36621
323.7695 9.465820
324.2516 4.248047
324.7338 0.2397460
325.2159 1.695313
325.6980 2.253418
326.1801 14.00098
326.6622 20.87158
327.1443 18.85645
327.6265 12.93457
328.1086 8.083496
328.5907 4.936523
329.0728 2.301270
329.5549 0.2177730
330.0370 1.346191
330.5192 3.569824
331.0013 8.760254
331.4834 12.72266
331.9655 12.14600
332.4476 1.752441
332.9297 3.954590
333.4119 1.770020
333.8940 6.214844
334.3761 10.41553
334.8582 7.906738
335.3403 5.869629
335.8224 8.373047
336.3046 17.62646
336.7867 24.81836
337.2688 30.06934
337.7509 32.97412
338.2330 31.84082
338.7151 24.87402
339.1973 19.65625
339.6794 20.72607
340.1615 28.47949
340.6436 29.88574
341.1257 23.28223
341.6078 14.35840
342.0899 10.57812
342.5721 12.20459
343.0542 13.77051
343.5363 13.12451
344.0184 11.29785
344.5005 13.00195
344.9826 18.45557
345.4648 25.71631
345.9469 34.67529
346.4290 44.76318
346.9111 49.81885
347.3932 47.13623
347.8753 40.89795
348.3575 39.18994
348.8396 41.53076
349.3217 44.14648
349.8038 43.58594
350.2859 41.34912
350.7680 40.95996
351.2502 42.66016
351.7323 46.55273
352.2144 54.54980
352.6965 65.31250
353.1786 74.38818
353.6607 79.50244
354.1429 81.83496
354.6250 82.89941
355.1071 82.84131
355.5892 80.99316
356.0713 74.21338
356.5534 66.09326
357.0356 61.91064
357.5177 69.06104
357.9998 76.36572
358.4819 73.26660
358.9640 61.83984
359.4461 53.44629
359.9283 55.44971
360.4104 62.22021
360.8925 69.20557
361.3746 75.90869
361.8567 81.61475
362.3388 85.71484
362.8210 88.46631
363.3031 90.75781
363.7852 90.42578
364.2673 91.49902
364.7494 97.03467
365.2315 109.6084
365.7137 118.2656
366.1958 118.5781
366.6779 114.5337
367.1600 110.8618
367.6421 106.6421
368.1242 104.3970
368.6064 105.6460
369.0885 110.6309
369.5706 113.6875
370.0527 115.2021
370.5348 114.6899
371.0169 111.6294
371.4991 103.6221
371.9812 97.09131
372.4633 92.15771
372.9454 89.06836
373.4275 89.13818
373.9096 94.85303
374.3918 98.96973
374.8739 97.26172
375.3560 87.02979
375.8381 84.25000
376.3202 91.12305
376.8023 102.2510
377.2845 109.5762
377.7666 112.3945
378.2487 113.1885
378.7308 111.3823
379.2129 107.7876
379.6950 108.5522
380.1772 114.9927
380.6593 121.1226
381.1414 120.8164
381.6235 114.8086
382.1056 109.2021
382.5877 104.4297
383.0699 101.2490
383.5520 102.1382
384.0341 106.3442
384.5162 110.1802
384.9983 113.1353
385.4804 114.6299
385.9626 112.1592
386.4447 104.7847
386.9268 96.40967
387.4089 89.94434
387.8910 85.44873
388.3731 83.16602
388.8553 84.27441
389.3374 86.92529
389.8195 89.68604
390.3016 91.86475
390.7837 92.92627
391.2658 92.39697
391.7480 91.40820
392.2301 90.54688
392.7122 89.73389
393.1943 88.93408
393.6764 88.99951
394.1585 89.75488
394.6407 89.48779
395.1228 88.37988
395.6049 85.50000
396.0870 79.27148
396.5691 67.10400
397.0512 58.96045
397.5334 59.10791
398.0155 64.08154
398.4976 68.91162
398.9797 72.83887
399.4618 76.29932
399.9439 79.64502
400.4261 82.99902
400.9082 85.24854
401.3903 85.76660
401.8724 85.38623
402.3545 85.02490
402.8366 85.90479
403.3188 84.25000
403.8009 79.05859
404.2830 71.53223
404.7651 63.66113
405.2472 53.60547
405.7293 48.00488
406.2115 52.03174
406.6936 66.16650
407.1757 73.32422
407.6578 72.14355
408.1399 67.53320
408.6220 65.68799
409.1042 66.58105
409.5863 65.36182
410.0684 59.85205
410.5505 52.25830
411.0326 47.35889
411.5147 45.11475
411.9969 45.13281
412.4790 48.64551
412.9611 54.19873
413.4432 57.58447
413.9253 57.64014
414.4074 58.09277
414.8896 65.75391
415.3717 77.38184
415.8538 84.71533
416.3359 79.29883
416.8180 70.24609
417.3001 65.30908
417.7823 64.85840
418.2644 66.78076
418.7465 74.28369
419.2286 81.52490
419.7107 82.11768
420.1928 66.11572
420.6750 54.36816
421.1571 59.70850
421.6392 75.62549
422.1213 85.12939
422.6034 77.71045
423.0855 68.16846
423.5677 63.05176
424.0498 64.94092
424.5319 64.06055
425.0140 56.22900
425.4961 47.14648
425.9782 42.71582
426.4604 47.65088
426.9425 50.41016
427.4246 47.12402
427.9067 39.60400
428.3888 41.26416
428.8709 57.92773
429.3531 73.43213
429.8352 78.02344
430.3173 69.07910
430.7994 61.55225
431.2815 55.79834
431.7636 51.53369
432.2458 48.56396
432.7279 46.83740
433.2100 44.55859
433.6921 40.09180
434.1742 34.84277
434.6563 34.47607
435.1385 39.15576
435.6206 44.14990
436.1027 45.98975
436.5848 45.04980
437.0669 42.33301
437.5490 38.07373
438.0312 32.28955
438.5133 22.42090
438.9954 10.74609
439.4775 3.496582
439.9596 7.114746
440.4417 14.68262
440.9239 20.61914
441.4060 24.67041
441.8881 27.45850
442.3702 28.74561
442.8523 29.18896
443.3344 29.55713
443.8166 31.99902
444.2987 31.98486
444.7808 25.32520
445.2629 14.69580
445.7450 8.006836
446.2271 10.53076
446.7093 13.87061
447.1914 14.02881
447.6735 8.518555
448.1556 7.801758
448.6377 14.86084
449.1198 24.59619
449.6020 31.90479
450.0841 35.18262
450.5662 38.99512
451.0483 44.69043
451.5304 51.41406
452.0125 55.20898
452.4947 55.43896
452.9768 55.18555
453.4589 56.65479
453.9410 59.81934
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1279.325 0.0000000E+00
