#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2025-10-30 17:13:16 +0200 (Thu, 30 Oct 2025) $
#$Revision: 1382 $
#$URL: svn://172.16.1.111/rod/cif/2/20/00/2200007.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200007
loop_
_publ_author_name
'Bowman, Michael G.'
'Downs, Robert T.'
'Yang, Hexiong'
_publ_section_title
;
 Penikisite, BaMg~2~Al~2~(PO~4~)~3~(OH)~3~, isostructural with bjarebyite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              4
_journal_page_last               5
_journal_paper_doi               10.1107/S1600536812051793
_journal_volume                  69
_journal_year                    2013
_chemical_compound_source        R130106
_chemical_formula_moiety         'Al4 H6 Mg3.94 Mn0.06 O30 P6, 2(Ba)'
_chemical_formula_sum            'Al2 Ba H3 Mg1.97 Mn0.03 O15 P3'
_chemical_formula_weight         576.77
_chemical_name_common            penikisite
_chemical_name_systematic
;
Barium dimagnesium dialuminium triphosphate trihydroxide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.505(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9577(4)
_cell_length_b                   12.0150(5)
_cell_length_c                   4.9079(2)
_cell_measurement_reflns_used    6030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.556
_cell_measurement_theta_min      2.870
_cell_volume                     519.37(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  1
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7681
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    4.715
_exptl_absorpt_correction_T_max  0.7042
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 2005)'
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             549
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.803
_cod_data_source_file            hb7009.cif
_cod_data_source_block           I
_cod_database_code               2237321
_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            R130106.rod
_rod_data_source.block           3500000
_rod_database.code               2200007
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 2237321 COD http://www.crystallography.net/cod/2237321.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
90.80798 0.0000000E+00
91.29010 1.366669
91.77222 2.526550
92.25433 3.036667
92.73645 2.877808
93.21857 2.646408
93.70068 2.768158
94.18280 2.908485
94.66492 3.461311
95.14703 2.850555
95.62915 1.406723
96.11127 0.8084640
96.59338 1.343201
97.07550 2.132164
97.55762 1.826843
98.03973 0.4949260
98.52185 0.4515300
99.00397 0.1870880
99.48608 1.360146
99.96820 2.687424
100.4503 3.916824
100.9324 4.813530
101.4146 4.757439
101.8967 3.477081
102.3788 2.346825
102.8609 2.084923
103.3430 2.871765
103.8251 3.322327
104.3073 3.319809
104.7894 3.000496
105.2715 2.892548
105.7536 3.354622
106.2357 3.898407
106.7178 4.104897
107.2000 3.607597
107.6821 3.238861
108.1642 3.194008
108.6463 3.534340
109.1284 3.747368
109.6105 3.497383
110.0927 3.218719
110.5748 3.340607
111.0569 4.421783
111.5390 5.353821
112.0211 5.959229
112.5032 6.230591
112.9854 6.021210
113.4675 4.729683
113.9496 3.120987
114.4317 2.248306
114.9138 2.874908
115.3959 3.799103
115.8781 4.598091
116.3602 5.213142
116.8423 5.263832
117.3244 4.291206
117.8065 2.967590
118.2886 2.152061
118.7708 2.902420
119.2529 4.129868
119.7350 5.037514
120.2171 5.015030
120.6992 4.846298
121.1813 4.815598
121.6635 4.775505
122.1456 4.769157
122.6277 4.921562
123.1098 5.285614
123.5919 5.945740
124.0740 6.595078
124.5562 7.063553
125.0383 7.224754
125.5204 7.096180
126.0025 6.933739
126.4846 6.499454
126.9667 5.933311
127.4489 5.679333
127.9310 5.829998
128.4131 6.194580
128.8952 6.353096
129.3773 6.128136
129.8594 5.892807
130.3416 6.079376
130.8237 6.626972
131.3058 7.076630
131.7879 6.889038
132.2700 6.223557
132.7521 5.696590
133.2343 5.308010
133.7164 5.092743
134.1985 5.138218
134.6806 5.462254
135.1627 5.766045
135.6448 5.864941
136.1270 5.741825
136.6091 5.337975
137.0912 4.509747
137.5733 3.498196
138.0554 3.200363
138.5375 3.871349
139.0197 4.559349
139.5018 4.402779
139.9839 3.150295
140.4660 2.155701
140.9481 1.610157
141.4302 1.513786
141.9124 1.950745
142.3945 3.377762
142.8766 4.709599
143.3587 4.710655
143.8408 2.549736
144.3229 0.7651600
144.8051 1.2787000E-02
145.2872 0.3557970
145.7693 0.6304130
146.2514 0.8619540
146.7335 0.9710460
147.2156 0.8445050
147.6978 0.3179090
148.1799 0.2370450
148.6620 0.4031940
149.1441 0.4730800
149.6262 0.5840800
150.1083 0.8257030
150.5905 1.087708
151.0726 1.177364
151.5547 0.9563180
152.0368 0.6774220
152.5189 0.4139710
153.0010 0.1467510
153.4832 7.2880000E-02
153.9653 0.3443530
154.4474 0.5776410
154.9295 0.5469550
155.4116 0.2270240
155.8937 0.9591560
156.3759 1.293716
156.8580 0.7517660
157.3401 0.2583540
157.8222 2.1702001E-02
158.3043 3.7080001E-03
158.7864 1.2737000E-02
159.2686 2.6024001E-02
159.7507 6.7684002E-02
160.2328 0.1617240
160.7149 0.5622670
161.1970 0.7535510
161.6791 0.3384860
162.1613 0.5563510
162.6434 1.118320
163.1255 0.6966930
163.6076 6.5380000E-02
164.0897 0.5969350
164.5718 0.5132140
165.0540 0.3280410
165.5361 0.3574560
166.0182 0.5878750
166.5003 0.6531220
166.9824 0.1863860
167.4645 0.5092050
167.9467 1.057713
168.4288 1.227509
168.9109 1.271507
169.3930 1.421013
169.8751 1.692490
170.3572 1.785709
170.8394 1.153275
171.3215 0.2238660
171.8036 0.2634350
172.2857 0.4774480
172.7678 1.579269
173.2499 2.101913
173.7321 1.920670
174.2142 1.664524
174.6963 1.908752
175.1784 2.485596
175.6605 3.004028
176.1426 3.116909
176.6248 3.117981
177.1069 3.481861
177.5890 4.337032
178.0711 5.151875
178.5532 5.163769
179.0353 4.590488
179.5175 4.213264
179.9996 4.502949
180.4817 5.285892
180.9638 6.340557
181.4459 7.776325
181.9280 9.113766
182.4102 9.569530
182.8923 9.257046
183.3744 8.948818
183.8565 9.097157
184.3386 9.626610
184.8207 10.37527
185.3029 11.42314
185.7850 12.50405
186.2671 13.21136
186.7492 13.54564
187.2313 13.64854
187.7134 13.37160
188.1956 12.86352
188.6777 12.88440
189.1598 13.69617
189.6419 14.92857
190.1240 15.76083
190.6061 16.18418
191.0883 16.60063
191.5704 17.33924
192.0525 18.38115
192.5346 19.45884
193.0167 20.53621
193.4988 21.57037
193.9810 22.30643
194.4631 22.66831
194.9452 23.08448
195.4273 23.65787
195.9094 24.38964
196.3915 25.32430
196.8737 26.54671
197.3558 27.93037
197.8379 29.08721
198.3200 30.01229
198.8021 30.74153
199.2842 31.22176
199.7664 31.44804
200.2485 31.80081
200.7306 32.33123
201.2127 33.03194
201.6948 33.92691
202.1769 35.00235
202.6591 36.25312
203.1412 37.80005
203.6233 39.69860
204.1054 41.44588
204.5875 42.85541
205.0696 43.98017
205.5518 45.35097
206.0339 47.00599
206.5160 48.78457
206.9981 50.56775
207.4802 52.37897
207.9623 54.01189
208.4445 55.53010
208.9266 56.92866
209.4087 57.52304
209.8908 57.14272
210.3729 56.31325
210.8550 55.66375
211.3372 55.37060
211.8193 54.63470
212.3014 53.12370
212.7835 50.84143
213.2656 48.77894
213.7477 46.99588
214.2299 45.34276
214.7120 43.67704
215.1941 41.92445
215.6762 40.29723
216.1583 38.83687
216.6404 37.55796
217.1226 36.30052
217.6047 35.04720
218.0868 33.82616
218.5689 32.61620
219.0510 31.35522
219.5331 30.32763
220.0153 29.65043
220.4974 29.32458
220.9795 28.86408
221.4616 28.13119
221.9437 27.35709
222.4258 26.89258
222.9080 26.88523
223.3901 26.88755
223.8722 26.80988
224.3543 26.68320
224.8364 26.33525
225.3185 25.60449
225.8007 24.78028
226.2828 24.24002
226.7649 24.04665
227.2470 24.01679
227.7291 24.16685
228.2112 24.55217
228.6934 24.68242
229.1755 24.47612
229.6576 24.06430
230.1397 23.65808
230.6218 23.14179
231.1039 22.79752
231.5861 22.79626
232.0682 23.24121
232.5503 23.21607
233.0324 22.50605
233.5145 21.53132
233.9966 20.81384
234.4788 20.50006
234.9609 20.15944
235.4430 19.64067
235.9251 18.88413
236.4072 18.39886
236.8893 18.32200
237.3715 18.40024
237.8536 18.33072
238.3357 18.11147
238.8178 17.72820
239.2999 17.08883
239.7820 16.11449
240.2642 15.54544
240.7463 15.66452
241.2284 15.94261
241.7105 15.69494
242.1926 14.57840
242.6747 13.56995
243.1569 12.95838
243.6390 12.80571
244.1211 12.46917
244.6032 11.79594
245.0853 11.07242
245.5674 10.66246
246.0496 10.79332
246.5317 10.81429
247.0138 10.53338
247.4959 9.910683
247.9780 9.447582
248.4601 9.191193
248.9423 9.044628
249.4244 8.898403
249.9065 8.716938
250.3886 8.609592
250.8707 8.611076
251.3528 8.724842
251.8350 8.859451
252.3171 9.007721
252.7992 9.181576
253.2813 9.392147
253.7634 9.633442
254.2455 9.921768
254.7277 10.29809
255.2098 10.76712
255.6919 11.07394
256.1740 11.17658
256.6561 11.16829
257.1382 11.08245
257.6204 10.76537
258.1025 10.75567
258.5846 11.25861
259.0667 12.24218
259.5488 12.96104
260.0309 13.29652
260.5131 13.52084
260.9952 13.83623
261.4773 14.21588
261.9594 14.79329
262.4415 15.71520
262.9236 16.91835
263.4058 17.58612
263.8879 17.47052
264.3700 17.25465
264.8521 17.47538
265.3342 18.20554
265.8163 19.12760
266.2985 20.23212
266.7806 21.48693
267.2627 22.79899
267.7448 24.26219
268.2269 25.56556
268.7090 26.34856
269.1912 26.39688
269.6733 26.91873
270.1554 28.23082
270.6375 30.08537
271.1196 31.44109
271.6017 32.21906
272.0839 32.71509
272.5660 33.11144
273.0481 33.42874
273.5302 33.53864
274.0123 33.44585
274.4944 33.12953
274.9766 32.51567
275.4587 31.58981
275.9408 30.43731
276.4229 29.10718
276.9050 27.58846
277.3871 25.96909
277.8693 24.24480
278.3514 22.43595
278.8335 20.55614
279.3156 18.56442
279.7977 16.64275
280.2798 14.89442
280.7620 13.33424
281.2441 11.77895
281.7262 10.18070
282.2083 8.653515
282.6904 7.417770
283.1725 6.483829
283.6547 5.681126
284.1368 4.949924
284.6189 4.292366
285.1010 3.651943
285.5831 3.017048
286.0652 2.428082
286.5474 1.998302
287.0295 1.723057
287.5116 1.367760
287.9937 0.6598850
288.4758 0.2811470
288.9579 0.6241570
289.4401 0.2872200
289.9222 0.1950910
290.4043 9.6923999E-02
290.8864 0.5049480
291.3685 0.9919930
291.8506 1.063969
292.3328 0.8534390
292.8149 0.7370530
293.2970 0.7183340
293.7791 0.7407840
294.2612 0.8189280
294.7433 0.9112320
295.2255 0.8352010
295.7076 0.4256740
296.1897 0.1303940
296.6718 0.4311220
297.1539 0.4814610
297.6360 0.5001790
298.1182 0.6663860
298.6003 0.9430310
299.0824 1.249466
299.5645 1.597099
300.0466 1.928726
300.5287 2.073063
301.0109 2.070759
301.4930 2.221802
301.9751 2.859207
302.4572 3.775093
302.9393 4.602303
303.4214 5.250866
303.9036 5.828205
304.3857 6.447887
304.8678 7.094803
305.3499 7.727024
305.8320 8.258167
306.3141 8.779171
306.7963 9.403290
307.2784 10.18624
307.7605 11.02936
308.2426 11.76938
308.7247 12.45063
309.2068 13.18335
309.6890 14.10141
310.1711 15.07235
310.6532 16.00694
311.1353 16.88839
311.6174 17.68657
312.0995 18.36860
312.5817 18.93583
313.0638 19.39531
313.5459 19.86709
314.0280 20.17036
314.5101 20.20073
314.9922 19.93780
315.4744 19.47297
315.9565 18.74035
316.4386 17.86850
316.9207 17.02056
317.4028 16.40725
317.8849 15.63632
318.3671 14.46458
318.8492 12.91765
319.3313 11.41920
319.8134 10.04266
320.2955 8.805054
320.7776 7.735096
321.2598 6.804276
321.7419 6.042870
322.2240 5.593536
322.7061 5.374344
323.1882 4.955151
323.6703 3.911331
324.1525 2.880920
324.6346 2.229321
325.1167 2.281643
325.5988 2.312389
326.0809 2.234016
326.5630 2.088646
327.0452 1.993675
327.5273 1.926968
328.0094 1.938698
328.4915 2.074066
328.9736 2.477928
329.4557 2.724216
329.9379 2.670479
330.4200 2.463150
330.9021 2.386589
331.3842 2.460217
331.8663 2.711178
332.3484 3.240849
332.8306 4.123234
333.3127 4.646408
333.7948 4.688519
334.2769 4.489586
334.7590 4.276409
335.2411 3.970421
335.7233 3.836033
336.2054 4.015182
336.6875 4.475163
337.1696 4.571106
337.6517 4.069572
338.1339 3.653294
338.6160 4.068893
339.0981 5.605865
339.5802 6.500095
340.0623 6.331532
340.5444 5.419708
341.0266 4.861286
341.5087 4.706249
341.9908 4.618988
342.4729 4.357948
342.9550 3.926338
343.4371 3.595909
343.9193 3.381145
344.4014 3.293659
344.8835 3.418728
345.3656 3.754578
345.8477 4.063766
346.3298 4.163639
346.8120 4.120014
347.2941 4.268948
347.7762 4.645802
348.2583 5.057083
348.7404 5.289268
349.2225 5.356777
349.7047 5.335430
350.1868 5.152252
350.6689 4.948292
351.1510 5.016479
351.6331 5.351395
352.1152 5.726780
352.5974 5.920532
353.0795 6.029140
353.5616 6.252903
354.0437 6.763550
354.5258 7.245399
355.0079 7.375217
355.4901 7.194408
355.9722 6.895332
356.4543 6.541660
356.9364 6.156654
357.4185 5.778435
357.9006 5.453617
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