#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:54:05 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1002 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000459.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_1000459
loop_
_publ_author_name
'Tait, K. T.'
'Yang, H.'
'Downs, R. T.'
'Li, C.'
'Pinch, W. W.'
_publ_section_title
;
 The crystal structure of esperite, with a revised chemical formula,
 PbCa2(ZnSiO4)3, isostructural with beryllonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              699
_journal_page_last               705
_journal_paper_doi               10.2138/am.2010.3415
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Franklin, New Jersey, USA'
_chemical_formula_sum            'Ca2 O12 Pb Si3 Zn3'
_chemical_name_mineral           Esperite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.050
_cell_angle_gamma                90
_cell_length_a                   8.7889
_cell_length_b                   8.2685
_cell_length_c                   15.2535
_cell_volume                     1108.487
_exptl_crystal_density_diffrn    4.553
_cod_original_formula_sum        'Pb Ca2 Zn3 Si3 O12'
_cod_database_code               9016115
_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            R060299.rod
_rod_data_source.block           3500000
_rod_database.code               1000459
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 9016115 COD http://www.crystallography.net/cod/9016115.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
135.8447 0.0000000E+00
136.3268 0.6741940
136.8089 3.675415
137.2910 14.23315
137.7731 29.14819
138.2552 48.46899
138.7374 72.06213
139.2195 95.60657
139.7016 120.0062
140.1837 143.4292
140.6658 161.2297
141.1479 171.8290
141.6301 180.7769
142.1122 191.5138
142.5943 207.1310
143.0764 215.9226
143.5585 216.9037
144.0406 211.1079
144.5228 202.0162
145.0049 188.8464
145.4870 173.4802
145.9691 156.9315
146.4512 137.0906
146.9333 118.8939
147.4155 102.7925
147.8976 88.55688
148.3797 75.13757
148.8618 60.88977
149.3439 48.48816
149.8260 39.62354
150.3082 37.46631
150.7903 35.19080
151.2724 31.43286
151.7545 26.08630
152.2366 23.02075
152.7188 21.77478
153.2009 23.03857
153.6830 27.36609
154.1651 36.33337
154.6472 46.94775
155.1293 59.09143
155.6115 71.27441
156.0936 85.48804
156.5757 103.6644
157.0578 123.8474
157.5399 143.8633
158.0220 163.3353
158.5042 182.7085
158.9863 202.6536
159.4684 224.0016
159.9505 242.6355
160.4326 259.2788
160.9147 272.0570
161.3969 278.1317
161.8790 276.2496
162.3611 267.7438
162.8432 251.9996
163.3253 226.9886
163.8074 201.3862
164.2896 177.7990
164.7717 156.3658
165.2538 137.4008
165.7359 121.6500
166.2180 107.9998
166.7001 95.47070
167.1823 83.65930
167.6644 73.63257
168.1465 66.67468
168.6286 62.15479
169.1107 58.33679
169.5928 55.79590
170.0750 52.86108
170.5571 47.57227
171.0392 38.67383
171.5213 28.78784
172.0034 19.61292
172.4855 11.15479
172.9677 3.596680
173.4498 3.763062
173.9319 10.01904
174.4140 13.76038
174.8961 13.85767
175.3782 12.16760
175.8604 10.43262
176.3425 8.629395
176.8246 6.683350
177.3067 4.639038
177.7888 2.369141
178.2709 0.4136960
178.7531 4.451172
179.2352 8.581299
179.7173 10.72302
180.1994 10.96350
180.6815 11.10217
181.1636 12.34705
181.6458 14.70337
182.1279 18.23755
182.6100 24.40283
183.0921 31.17004
183.5742 34.14087
184.0563 33.12244
184.5385 30.72742
185.0206 28.67969
185.5027 27.14709
185.9848 27.06848
186.4669 29.50256
186.9490 33.52393
187.4312 36.57483
187.9133 38.52710
188.3954 39.82751
188.8775 39.80896
189.3596 38.80444
189.8417 40.27112
190.3239 46.90247
190.8060 57.49353
191.2881 65.02234
191.7702 68.74561
192.2523 72.02722
192.7344 79.87854
193.2166 92.44141
193.6987 103.9253
194.1808 114.2474
194.6629 123.1587
195.1450 128.3914
195.6271 129.5917
196.1093 127.9019
196.5914 124.9130
197.0735 120.6548
197.5556 114.7035
198.0377 106.7224
198.5198 96.68848
199.0020 85.52490
199.4841 72.35901
199.9662 59.27502
200.4483 49.55127
200.9304 43.42993
201.4125 39.31079
201.8947 36.62549
202.3768 35.39294
202.8589 35.72302
203.3410 38.23950
203.8231 41.75073
204.3052 43.48132
204.7874 42.74548
205.2695 41.88000
205.7516 42.05322
206.2337 43.41296
206.7158 46.20374
207.1979 50.49304
207.6801 55.80151
208.1622 61.47327
208.6443 67.38879
209.1264 74.33020
209.6085 83.01086
210.0906 93.99048
210.5728 104.3844
211.0549 114.4976
211.5370 123.5801
212.0191 130.1372
212.5012 134.1545
212.9833 135.9551
213.4655 135.5248
213.9476 132.5952
214.4297 128.1722
214.9118 120.9292
215.3939 112.9487
215.8760 109.5570
216.3581 112.2325
216.8403 116.4774
217.3224 120.1274
217.8045 122.7924
218.2866 125.9583
218.7687 129.1001
219.2508 132.9103
219.7330 139.3684
220.2151 149.2739
220.6972 160.1946
221.1793 171.1459
221.6614 182.9613
222.1435 192.6638
222.6257 200.0084
223.1078 205.2841
223.5899 209.5836
224.0720 213.3303
224.5541 215.4617
225.0362 215.3928
225.5184 212.3699
226.0005 208.8335
226.4826 203.4448
226.9647 197.9701
227.4468 197.6075
227.9289 204.8607
228.4111 213.4823
228.8932 220.8153
229.3753 226.7856
229.8574 231.8430
230.3395 236.7058
230.8216 240.4786
231.3038 240.7363
231.7859 237.4539
232.2680 230.4288
232.7501 219.1240
233.2322 201.0649
233.7143 184.3997
234.1965 168.9021
234.6786 154.7531
235.1607 142.2687
235.6428 131.4055
236.1249 122.1814
236.6070 114.7142
237.0892 109.6947
237.5713 104.7539
238.0534 99.31982
238.5355 94.08801
239.0176 91.30396
239.4997 93.67712
239.9819 94.53296
240.4640 90.73206
240.9461 79.97961
241.4282 69.97754
241.9103 60.90076
242.3924 52.53638
242.8746 44.31836
243.3567 35.94067
243.8388 28.21021
244.3209 21.29285
244.8030 14.84583
245.2851 10.44189
245.7673 8.744019
246.2494 8.846436
246.7315 8.905029
247.2136 9.217407
247.6957 9.032959
248.1778 7.964233
248.6600 5.659668
249.1421 3.591064
249.6242 1.958130
250.1063 0.4383540
250.5884 1.754272
251.0705 5.466431
251.5527 8.444824
252.0348 9.802979
252.5169 9.228882
252.9990 8.187866
253.4811 6.475586
253.9632 4.433472
254.4454 2.589233
254.9275 0.6341550
255.4096 0.5246580
255.8917 0.2792970
256.3738 1.942871
256.8560 2.870483
257.3381 1.967407
257.8202 0.1364750
258.3023 1.306274
258.7844 2.341675
259.2665 2.867676
259.7487 2.975464
260.2308 2.762085
260.7129 1.283936
261.1950 2.747925
261.6771 6.831665
262.1592 6.884399
262.6414 0.7642820
263.1235 4.031372
263.6056 4.494141
264.0877 7.4463002E-02
264.5698 0.8299560
265.0519 3.109131
265.5341 8.659302
266.0162 12.26501
266.4983 13.89478
266.9804 13.52393
267.4625 10.08752
267.9446 3.710205
268.4268 1.491699
268.9089 5.053467
269.3910 9.971069
269.8731 11.37842
270.3552 8.205566
270.8373 5.752686
271.3195 5.175293
271.8016 6.346924
272.2837 8.078003
272.7658 10.51025
273.2479 13.21826
273.7300 15.76245
274.2122 18.02234
274.6943 20.89331
275.1764 24.79968
275.6585 29.46130
276.1406 33.40210
276.6227 36.59790
277.1049 39.21033
277.5870 41.26660
278.0691 42.73901
278.5512 44.01562
279.0333 44.94043
279.5154 45.82739
279.9976 47.93225
280.4797 51.47925
280.9618 55.11011
281.4439 58.47620
281.9260 61.56311
282.4081 62.28503
282.8903 59.86987
283.3724 55.47473
283.8545 51.30054
284.3366 47.22803
284.8187 44.59961
285.3008 45.23389
285.7830 48.76917
286.2651 50.63818
286.7472 50.11194
287.2293 48.40552
287.7114 47.54810
288.1935 47.52917
288.6757 47.97913
289.1578 48.89917
289.6399 50.17163
290.1220 51.08118
290.6041 51.49683
291.0862 51.83850
291.5684 52.66650
292.0505 53.96606
292.5326 55.53174
293.0147 57.46655
293.4968 59.60095
293.9789 61.62195
294.4611 63.56543
294.9432 65.06958
295.4253 65.05554
295.9074 64.00671
296.3895 63.96362
296.8716 66.78992
297.3538 70.99365
297.8359 73.26392
298.3180 73.55054
298.8001 73.63196
299.2822 74.80664
299.7643 77.07886
300.2465 80.51538
300.7286 86.48828
301.2107 92.73267
301.6928 95.24341
302.1749 94.27539
302.6570 94.09399
303.1392 99.61890
303.6213 108.0090
304.1034 114.2975
304.5855 117.0283
305.0676 117.2435
305.5497 116.1470
306.0319 113.6108
306.5140 108.9048
306.9961 100.8252
307.4782 90.61353
307.9603 79.22827
308.4424 65.85693
308.9246 53.20410
309.4067 43.61267
309.8888 36.62280
310.3709 30.70215
310.8530 25.25659
311.3351 20.47327
311.8173 16.50989
312.2994 13.34839
312.7815 10.97205
313.2636 9.964722
313.7457 9.614990
314.2278 8.645020
314.7100 5.814209
315.1921 2.968628
315.6742 1.382202
316.1563 1.366577
316.6384 1.313599
317.1205 0.2266850
317.6027 1.211182
318.0848 2.112549
318.5669 1.468262
319.0490 1.051147
319.5311 1.748413
320.0132 3.495972
320.4954 4.260986
320.9775 4.052490
321.4596 2.904419
321.9417 0.8532710
322.4238 3.868164
322.9059 8.038208
323.3881 10.75940
323.8702 12.11633
324.3523 13.06787
324.8344 12.75098
325.3165 12.61072
325.7986 13.44043
326.2808 16.47815
326.7629 19.25916
327.2450 21.60168
327.7271 23.44983
328.2092 24.78162
328.6913 24.24890
329.1735 24.59338
329.6556 27.05200
330.1377 32.89233
330.6198 37.86560
331.1019 42.05872
331.5840 45.49280
332.0662 48.02368
332.5483 47.83142
333.0304 49.35901
333.5125 54.45752
333.9946 64.13293
334.4767 72.07800
334.9589 77.21606
335.4410 81.55518
335.9231 87.82495
336.4052 96.90967
336.8873 105.4132
337.3694 112.0045
337.8515 116.8710
338.3336 123.8090
338.8158 133.2539
339.2979 143.9736
339.7800 155.1814
340.2621 166.8389
340.7442 178.8262
341.2263 190.8654
341.7085 203.2023
342.1906 215.9432
342.6727 229.1737
343.1548 242.9912
343.6369 257.3752
344.1190 272.2585
344.6012 288.9343
345.0833 307.6431
345.5654 327.7238
346.0475 347.3640
346.5296 366.6262
347.0117 388.4481
347.4939 415.8680
347.9760 446.9138
348.4581 475.2832
348.9402 500.1292
349.4223 525.0532
349.9044 555.9991
350.3866 591.2556
350.8687 625.2839
351.3508 656.9990
351.8329 685.9438
352.3150 711.9844
352.7971 735.1840
353.2793 754.2981
353.7614 769.7339
354.2435 780.5825
354.7256 785.7750
355.2077 786.5063
355.6898 779.6135
356.1720 761.0093
356.6541 731.7118
357.1362 696.6860
357.6183 656.3054
358.1004 612.5112
358.5826 566.2397
359.0647 515.9423
359.5468 467.6465
360.0289 424.2887
360.5110 385.2244
360.9931 349.0779
361.4753 316.2344
361.9574 285.8915
362.4395 257.8032
362.9216 231.9822
363.4037 208.1990
363.8858 186.7560
364.3680 167.1921
364.8501 148.9501
365.3322 131.6289
365.8143 116.2006
366.2964 103.2439
366.7785 92.69421
367.2607 83.12744
367.7428 74.27588
368.2249 66.39526
368.7070 59.63831
369.1891 54.35388
369.6712 49.80750
370.1534 46.54089
370.6355 43.97217
371.1176 40.21472
371.5997 34.09033
372.0818 28.19067
372.5639 23.43018
373.0461 19.91968
373.5282 16.95862
374.0103 14.82727
374.4924 12.95496
374.9745 10.40405
375.4566 6.878540
375.9388 3.448975
376.4209 0.4748540
376.9030 2.055786
377.3851 4.082520
377.8672 5.674927
378.3493 6.686279
378.8315 6.743774
379.3136 5.738281
379.7957 4.604614
380.2778 3.164795
380.7599 1.944702
381.2420 2.444336
381.7242 4.679932
382.2063 6.715942
382.6884 7.162109
383.1705 6.391113
383.6526 5.632080
384.1347 5.070679
384.6169 4.435669
385.0990 3.046143
385.5811 1.243652
386.0632 0.1608890
386.5453 1.526367
387.0274 3.377808
387.5096 2.765625
387.9917 0.3217770
388.4738 3.804443
388.9559 6.415771
389.4380 8.319580
389.9201 9.702148
390.4023 10.23413
390.8844 10.74219
391.3665 11.52332
391.8486 12.68555
392.3307 14.56787
392.8128 17.51550
393.2950 21.09644
393.7771 25.08850
394.2592 29.52795
394.7413 34.06042
395.2234 38.79932
395.7055 43.44641
396.1877 47.55591
396.6698 50.18848
397.1519 53.05347
397.6340 56.77661
398.1161 61.47815
398.5982 66.21375
399.0804 73.37476
399.5625 79.10193
400.0446 80.57056
400.5267 75.89319
401.0088 69.68933
401.4909 61.34460
401.9731 51.73218
402.4552 44.54810
402.9373 40.63843
403.4194 37.80090
403.9015 34.84070
404.3836 31.26685
404.8658 29.63037
405.3479 30.42603
405.8300 32.45312
406.3121 34.03955
406.7942 35.11707
407.2763 35.96313
407.7585 36.33655
408.2406 36.47815
408.7227 37.86426
409.2048 40.52441
409.6869 43.88611
410.1690 46.69409
410.6512 49.48145
411.1333 55.26221
411.6154 65.24731
412.0975 77.32458
412.5796 89.09424
413.0617 100.4713
413.5439 111.2087
414.0260 119.9895
414.5081 128.6506
414.9902 140.3552
415.4723 155.7083
415.9544 170.7834
416.4366 181.7073
416.9187 190.3503
417.4008 199.4666
417.8829 214.3445
418.3650 226.4408
418.8471 230.9673
419.3293 228.3192
419.8114 221.2776
420.2935 207.3955
420.7756 191.8026
421.2577 178.0752
421.7398 166.1981
422.2220 156.8956
422.7041 150.2035
423.1862 146.1407
423.6683 144.6533
424.1504 146.1034
424.6325 149.7849
425.1147 155.4917
425.5968 163.3037
426.0789 172.8655
426.5610 183.1846
427.0431 196.1478
427.5252 213.4097
428.0074 236.2729
428.4895 260.4584
428.9716 285.5935
429.4537 311.3677
429.9358 337.0667
430.4179 363.2930
430.9001 387.0214
431.3822 407.9879
431.8643 426.2905
432.3464 435.9424
432.8285 437.4828
433.3106 428.6295
433.7928 403.7380
434.2749 364.1433
434.7570 320.4442
435.2391 272.8823
435.7212 225.7345
436.2033 187.0708
436.6855 156.9867
437.1676 132.5604
437.6497 112.3000
438.1318 96.28442
438.6139 85.11108
439.0960 79.43054
439.5782 76.06042
440.0603 71.85278
440.5424 68.29126
441.0245 68.07788
441.5066 74.93250
441.9887 83.32397
442.4709 89.64722
442.9530 93.91943
443.4351 99.67554
443.9172 108.4039
444.3993 118.6423
444.8814 129.2208
445.3636 140.1744
445.8457 151.7689
446.3278 163.4507
446.8099 175.6194
447.2920 189.6382
447.7741 205.6370
448.2563 223.4640
448.7384 243.4111
449.2205 266.0715
449.7026 286.1565
450.1847 302.0835
450.6668 317.5137
451.1490 335.6716
451.6311 356.9591
452.1132 379.7877
452.5953 404.2885
453.0774 430.0884
453.5595 457.5203
454.0417 486.7324
454.5238 517.1666
455.0059 549.6873
455.4880 583.4818
455.9701 615.4167
456.4522 644.8629
456.9344 674.8801
457.4165 707.1936
457.8986 742.7213
458.3807 783.1719
458.8628 830.7941
459.3449 882.1465
459.8271 932.9589
460.3092 984.1993
460.7913 1040.822
461.2734 1109.407
461.7555 1182.147
462.2376 1253.708
462.7198 1322.739
463.2019 1390.304
463.6840 1461.448
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