#------------------------------------------------------------------------------
#$Date: 2014-05-29 05:30:36 +0300 (Thu, 29 May 2014) $
#$Revision: 114658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300457.cif $
#------------------------------------------------------------------------------
#
# 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_2300457
loop_
_publ_author_name
'Nogueira, I. C.'
'Cavalcante, L. S.'
'Pereira, P. F. S.'
'de Jesus, M. M.'
'Rivas Mercury, J. M.'
'Batista, N. C.'
'Li, M. Siu'
'Longo, E.'
_publ_section_title
;
 Rietveld refinement, morphology and optical properties of
 (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals
;
_journal_coeditor_code           aj5215
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1434
_journal_page_last               1446
_journal_paper_doi               10.1107/S0021889813020335
_journal_volume                  46
_journal_year                    2013
_chemical_compound_source        Scheelite
_chemical_formula_analytical     'Ba0.41 Sr0.59 Mo O4'
_chemical_formula_moiety         'Ba0.41 Sr0.59 O4 Mo1'
_chemical_formula_structural     'Ba0.41 Sr0.59 (MoO4)'
_chemical_formula_sum            'Ba0.41 Mo O4 Sr0.59'
_chemical_formula_weight         267.86
_chemical_melting_point          1761
_chemical_name_common            'Barium strontium molybdate'
_chemical_name_systematic        xx
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2012-10-01T00:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-10-01T00:00  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.50729(9)
_cell_length_b                   5.50729
_cell_length_c                   12.4789(4)
_cell_measurement_temperature    298
_cell_volume                     378.488(14)
_computing_data_collection       Jade
_computing_data_reduction        Jade
_computing_structure_refinement  GSAS
_computing_structure_solution    xx
_diffrn_ambient_temperature      298
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_radiation_monochromator  Jade
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_exptl_absorpt_correction_T_max  0.98579
_exptl_absorpt_correction_T_min  0.63469
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.68532E-01    0.90624E-01
Correction is refined.
;
_exptl_crystal_density_diffrn    4.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5001
_pd_meas_scan_method             disp
_pd_phase_name
'from C:/BSMO_dip_cp/Ba0.50_dip_cp/BaMoO4.cif'
_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_data_reduction     Jade
_pd_proc_info_datetime           2012-10-01T00:00:51
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 11 terms.
 Shifted Chebyshev function of 1st kind
      1:    138.847     2:   -41.3540     3:    48.4253     4:   -23.0435    
      5:    26.7642     6:   -6.69454     7:    11.7230     8:   -6.70952    
      9:    5.36933    10:   -7.97504    11:    9.20943    
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  17 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_number_of_points        5001
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.72
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0485
_refine_ls_R_Fsqd_factor         0.03355
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_gt          0.0835
_reflns_d_resolution_high        0.946
_reflns_d_resolution_low         5.038
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_total             238
_[local]_cod_data_source_file    aj5215sup3.cif
_[local]_cod_data_source_block   BA050_DIP_CP_publ
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
_[local]_cod_cif_authors_sg_Hall -I4ad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (64
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        378.486(14)
_cod_database_code               2300457
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ba Ba1 0.0 0.25 0.625 0.40845 Uiso 0.01691 4
Mo Mo1 0.0 0.25 0.125 1.0 Uiso 0.02176 4
O O1 0.22856 0.12659 0.05165 1.0 Uiso 0.0271 16
Sr Sr1 0.0 0.25 0.625 0.59155 Uiso 0.01484 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ba 1.634 0.000 0.000 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77363
51.7460 3.02902 International_Tables_Vol_C
Mo 4.0 0.000 0.000 17.8871 1.03649 11.1750 8.48061 6.57891 0.05888 0.0000
0.0000 0.34494 International_Tables_Vol_C
O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094
0.31291 0.22789 International_Tables_Vol_C
Sr 2.366 0.000 0.000 18.0874 1.49070 8.13730 12.6963 2.56540 24.5651 -34.193
-0.0138 41.4025 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 'Cu K\a' 1
1.544300 0.500 'Cu K\a' 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ba1 Ba1 Ba1 82.8670(22) 2_455 2_555 n
Ba1 Ba1 Ba1 124.2002(13) 2_455 4_444 n
Ba1 Ba1 Ba1 124.2002(13) 2_455 4_454 n
Ba1 Ba1 O1 128.09720(20) 2_455 3_555 n
Ba1 Ba1 O1 40.1056(10) 2_455 4_455 n
Ba1 Ba1 O1 104.6387(15) 2_455 -2_555 n
Ba1 Ba1 O1 103.9671(21) 2_455 -3_445 n
Ba1 Ba1 O1 83.5922(13) 2_455 101_455 n
Ba1 Ba1 O1 64.0477(17) 2_455 102_334 n
Ba1 Ba1 O1 163.9699(4) 2_455 -101_444 n
Ba1 Ba1 O1 40.7015 2_455 -104_445 n
Ba1 Ba1 Sr1 0.0 2_455 2_455 n
Ba1 Ba1 Sr1 82.8670(22) 2_455 2_555 n
Ba1 Ba1 Sr1 124.2002(13) 2_455 4_444 n
Ba1 Ba1 Sr1 124.2002(13) 2_455 4_454 n
O1 Ba1 O1 145.26199(30) 3_555 4_455 n
O1 Ba1 O1 96.5232(4) 3_555 -2_555 n
O1 Ba1 O1 140.6051(14) 3_555 101_455 n
O1 Ba1 O1 96.5232(4) 3_555 -104_445 n
O1 Ba1 O1 67.6143(6) 4_455 -2_555 n
O1 Ba1 O1 80.8071(9) 4_455 -104_445 n
O1 Ba1 O1 96.5232(4) -2_555 101_455 n
O1 Ba1 O1 140.6051(14) -2_555 -104_445 n
O1 Ba1 O1 96.5232(4) 101_455 -104_445 n
O1 Ba1 Sr1 128.09720(20) 3_555 2_455 n
O1 Ba1 Sr1 83.5922(13) 3_555 2_555 n
O1 Ba1 Sr1 163.9699(4) -3_656 2_555 n
Ba1 Sr1 O1 128.09720(20) 4_454 -104_445 n
Ba1 Sr1 Sr1 124.2002(13) 4_454 2_455 n
Ba1 Sr1 Sr1 124.2002(13) 4_454 2_555 n
Ba1 Sr1 Sr1 82.8670(22) 4_454 4_444 n
Ba1 Sr1 Sr1 0.0 4_454 4_454 n
Ba1 Sr1 O1 103.9671(21) 4_454 4_455 n
Ba1 Sr1 O1 83.5922(13) 4_454 -2_555 n
Ba1 Sr1 O1 40.7015 4_454 101_455 n
O1 Sr1 Sr1 163.9699(4) -3_656 2_555 n
O1 Sr1 O1 145.26199(30) 3_555 4_455 n
O1 Sr1 O1 96.5232(4) 3_555 -2_555 n
O1 Sr1 O1 140.6051(14) 3_555 101_455 n
O1 Sr1 O1 96.5232(4) 3_555 -104_445 n
O1 Sr1 O1 67.6143(6) 4_455 -2_555 n
O1 Sr1 O1 80.8071(9) 4_455 -104_445 n
O1 Sr1 O1 96.5232(4) -2_555 101_455 n
O1 Sr1 O1 140.6051(14) -2_555 -104_445 n
O1 Sr1 O1 96.5232(4) 101_455 -104_445 n
O1 Sr1 Sr1 64.0477(17) 102_545 2_455 n
O1 Sr1 Sr1 40.1056(10) 102_545 2_555 n
O1 Sr1 Sr1 103.9671(21) 102_545 4_444 n
O1 Sr1 Sr1 163.9699(4) 102_545 4_454 n
O1 Sr1 O1 145.26199(30) -101_444 -104_445 n
O1 Sr1 Sr1 163.9699(4) -101_655 2_455 n
O1 Sr1 Sr1 103.9671(21) -101_655 2_555 n
O1 Sr1 Sr1 64.0477(17) -101_655 4_444 n
O1 Sr1 Sr1 40.1056(10) -101_655 4_454 n
O1 Sr1 Sr1 40.7015 -104_656 2_455 n
O1 Sr1 Sr1 104.6387(15) -104_656 2_555 n
O1 Sr1 Sr1 83.5922(13) -104_656 4_444 n
O1 Sr1 Sr1 128.09720(20) -104_656 4_454 n
Sr1 Sr1 Sr1 82.8670(22) 2_455 2_555 n
Sr1 Sr1 Sr1 124.2002(13) 2_455 4_444 n
Sr1 Sr1 Sr1 124.2002(13) 2_455 4_454 n
Sr1 Sr1 Sr1 124.2002(13) 2_555 4_444 n
Sr1 Sr1 Sr1 124.2002(13) 2_555 4_454 n
Sr1 Sr1 Sr1 82.8670(22) 4_444 4_454 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Ba1 4.16115(9) 2_455 n
Ba1 Ba1 4.16115(9) 2_555 n
Ba1 Ba1 4.16115(9) 4_444 n
Ba1 Ba1 4.16115(9) 4_454 n
Ba1 Mo1 3.89424(6) 3_455 n
Ba1 Mo1 3.89424(6) 3_465 n
Ba1 Mo1 3.89424(6) 3_555 n
Ba1 Mo1 3.89424(6) 3_565 n
Ba1 O1 2.71548(4) 3_555 n
Ba1 O1 2.74887(6) 4_455 n
Ba1 O1 2.71548(4) -2_555 n
Ba1 O1 2.74887(6) -3_455 n
Ba1 O1 2.71548(4) 101_455 n
Ba1 O1 2.74887(6) 102_545 n
Ba1 O1 2.74887(6) -101_444 n
Ba1 O1 2.71548(4) -104_334 n
Ba1 Sr1 4.16115(9) 2_555 n
Mo1 Ba1 3.89424(6) 3_554 n
Mo1 O1 1.698250(30) 1_555 n
Mo1 O1 1.698250(30) -4_555 n
Mo1 O1 1.698250(30) 103_555 n
Mo1 Sr1 3.89424(6) 3_454 n
O1 Ba1 2.74887(6) 2_554 n
O1 Ba1 2.71548(4) 3_554 n
O1 Mo1 1.698250(30) 1_555 n
O1 Sr1 2.74887(6) 2_554 n
O1 Sr1 2.71548(4) 3_554 n
Sr1 Ba1 4.16115(9) 4_444 n
Sr1 O1 2.71548(4) 3_555 n
Sr1 O1 2.74887(6) 4_455 n
Sr1 O1 2.71548(4) -2_555 n
Sr1 O1 2.74887(6) -3_455 n
Sr1 O1 2.71548(4) 101_455 n
Sr1 O1 2.74887(6) 102_545 n
Sr1 O1 2.74887(6) -101_444 n
Sr1 O1 2.71548(4) -104_334 n
Sr1 Sr1 4.16115(9) 2_455 n
Sr1 Sr1 4.16115(9) 2_555 n
Sr1 Sr1 4.16115(9) 4_444 n
Sr1 Sr1 4.16115(9) 4_454 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
327.0 0.003058 326.11490 326.11655
297.0 0.003367 324.64035 324.64197
306.0 0.003268 323.17688 323.17844
284.0 0.00352 321.72427 321.72583
323.0 0.003096 320.28259 320.28412
307.0 0.003257 318.85181 318.85318
297.0 0.003367 317.43176 317.43314
293.0 0.003413 316.02228 316.02365
277.0 0.00361 314.62354 314.62485
284.0 0.00352 313.23538 313.23663
294.0 0.003401 311.85773 311.85892
299.0 0.003344 310.49045 310.49155
310.0 0.003226 309.13361 309.13474
301.0 0.003322 307.78702 307.78809
275.0 0.00364 306.45074 306.45178
294.0 0.003401 305.12463 305.12561
312.0 0.003205 303.80872 303.80960
287.0 0.003484 302.50275 302.50366
316.0 0.003165 301.20688 301.20776
278.0 0.00360 299.92096 299.92175
292.0 0.003425 298.64487 298.64572
279.0 0.00358 297.37866 297.37939
270.0 0.00370 296.12219 296.12292
287.0 0.003484 294.87546 294.87610
306.0 0.003268 293.63837 293.63895
242.0 0.00413 292.41080 292.41138
271.0 0.00369 291.19281 291.19333
293.0 0.003413 289.98428 289.98483
289.0 0.003460 288.78519 288.78564
278.0 0.00360 287.59546 287.59592
238.0 0.00420 286.41498 286.41544
289.0 0.003460 285.24384 285.24411
291.0 0.003436 284.08182 284.08209
284.0 0.00352 282.92889 282.92920
270.0 0.00370 281.78503 281.78528
259.0 0.00386 280.65027 280.65045
260.0 0.00385 279.52435 279.52457
256.0 0.00391 278.40744 278.40765
289.0 0.003460 277.29932 277.29944
271.0 0.00369 276.19998 276.20010
258.0 0.00388 275.10944 275.10941
255.0 0.00392 274.02756 274.02762
274.0 0.00365 272.95422 272.95416
258.0 0.00388 271.88956 271.88950
250.0 0.00400 270.83334 270.83328
285.0 0.00351 269.78561 269.78555
260.0 0.00385 268.74628 268.74619
277.0 0.00361 267.71530 267.71518
259.0 0.00386 266.69257 266.69244
244.0 0.00410 265.67825 265.67804
230.0 0.00435 264.67200 264.67175
254.0 0.00394 263.67392 263.67368
263.0 0.00380 262.68402 262.68375
243.0 0.00412 261.70203 261.70172
261.0 0.00383 260.72812 260.72775
267.0 0.00375 259.76205 259.76166
267.0 0.00375 258.80396 258.80365
267.0 0.00375 257.85367 257.85324
263.0 0.00380 256.91122 256.91080
262.0 0.00382 255.97644 255.97592
271.0 0.00369 255.04935 255.04892
268.0 0.00373 254.12990 254.12939
236.0 0.00424 253.21808 253.21753
272.0 0.00368 252.31381 252.31323
244.0 0.00410 251.41693 251.41637
260.0 0.00385 250.52748 250.52692
281.0 0.00356 249.64557 249.64490
232.0 0.00431 248.77089 248.77017
205.0 0.00488 247.90352 247.90285
220.0 0.00455 247.04338 247.04263
261.0 0.00383 246.19044 246.18971
252.0 0.00397 245.34467 245.34392
256.0 0.00391 244.50603 244.50523
229.0 0.00437 243.67438 243.67352
245.0 0.00408 242.84972 242.84892
222.0 0.00450 242.03206 242.03127
237.0 0.00422 241.22128 241.22044
244.0 0.00410 240.41742 240.41656
243.0 0.00412 239.62035 239.61949
254.0 0.00394 238.83009 238.82918
257.0 0.00389 238.04654 238.04564
281.0 0.00356 237.26968 237.26877
243.0 0.00412 236.49945 236.49850
239.0 0.00418 235.73581 235.73488
216.0 0.00463 234.97873 234.97777
225.0 0.00444 234.22818 234.22719
223.0 0.00448 233.48404 233.48302
248.0 0.00403 232.74638 232.74533
240.0 0.00417 232.01506 232.01401
273.0 0.00366 231.29007 231.28900
230.0 0.00435 230.57135 230.57028
231.0 0.00433 229.85889 229.85783
214.0 0.00467 229.15262 229.15154
269.0 0.00372 228.45255 228.45142
234.0 0.00427 227.75851 227.75739
214.0 0.00467 227.07065 227.06947
204.0 0.00490 226.38876 226.38759
220.0 0.00455 225.71286 225.71170
254.0 0.00394 225.04294 225.04175
243.0 0.00412 224.37894 224.37772
231.0 0.00433 223.72070 223.71950
223.0 0.00448 223.06837 223.06714
235.0 0.00426 222.42184 222.42055
239.0 0.00418 221.78096 221.77971
193.0 0.00518 221.14586 221.14461
230.0 0.00435 220.51640 220.51511
215.0 0.00465 219.89258 219.89128
238.0 0.00420 219.27431 219.27298
249.0 0.00402 218.66162 218.66028
235.0 0.00426 218.05434 218.05305
223.0 0.00448 217.45264 217.45131
231.0 0.00433 216.85629 216.85497
237.0 0.00422 216.26541 216.26401
226.0 0.00442 215.67978 215.67845
205.0 0.00488 215.09953 215.09814
224.0 0.00446 214.52451 214.52310
231.0 0.00433 213.95473 213.95332
205.0 0.00488 213.39012 213.38873
259.0 0.00386 212.83067 212.82928
206.0 0.00485 212.27643 212.27496
205.0 0.00488 211.72719 211.72574
201.0 0.00498 211.18298 211.18155
227.0 0.00441 210.64380 210.64236
251.0 0.00398 210.10960 210.10814
186.0 0.00538 209.58037 209.57889
223.0 0.00448 209.05598 209.05450
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339.0 0.002950 122.88699 344.09329
338.0 0.002959 122.95616 344.12396
384.0 0.002604 123.02599 344.25925
355.0 0.002817 123.09635 344.50162
366.0 0.002732 123.16740 344.85229
357.0 0.002801 123.23903 345.31174
367.0 0.002725 123.31129 345.87912
366.0 0.002732 123.38421 346.55231
356.0 0.002809 123.45777 347.32819
376.0 0.002660 123.53198 348.20251
324.0 0.003086 123.60685 349.16971
381.0 0.002625 123.68242 350.22043
341.0 0.002933 123.75863 351.35147
398.0 0.002513 123.83553 352.55096
387.0 0.002584 123.91315 353.80856
365.0 0.002740 123.99147 355.11227
350.0 0.002857 124.07052 356.44955
372.0 0.002688 124.15025 357.80649
349.0 0.002865 124.23078 359.16797
405.0 0.002469 124.31201 360.51865
350.0 0.002857 124.39394 361.84207
365.0 0.002740 124.47669 363.12164
369.0 0.002710 124.56020 364.33997
371.0 0.002695 124.64452 365.48026
390.0 0.002564 124.72955 366.52545
359.0 0.002786 124.81545 367.45895
424.0 0.002358 124.90211 368.26501
382.0 0.002618 124.98963 368.92902
376.0 0.002660 125.07793 369.43701
380.0 0.002632 125.16708 369.77673
377.0 0.002653 125.25706 369.93750
372.0 0.002688 125.34791 369.91019
384.0 0.002604 125.43962 369.68741
362.0 0.002762 125.53220 369.26367
353.0 0.002833 125.62568 368.63510
361.0 0.002770 125.72003 368.30148
383.0 0.002611 125.81529 367.26117
329.0 0.003040 125.91145 366.01416
351.0 0.002849 126.00854 364.70346
389.0 0.002571 126.10661 363.05167
375.0 0.002667 126.20554 361.20309
403.0 0.002481 126.30552 359.16269
366.0 0.002732 126.40636 356.93619
349.0 0.002865 126.50829 354.53021
352.0 0.002841 126.61110 351.95111
371.0 0.002695 126.71495 349.20651
363.0 0.002755 126.81981 346.30383
349.0 0.002865 126.92570 343.24973
306.0 0.003268 127.03262 340.05551
346.0 0.002890 127.14056 336.72824
332.0 0.003012 127.24958 333.27737
363.0 0.002755 127.35963 329.71210
359.0 0.002786 127.47080 326.04257
344.0 0.002907 127.58302 322.27881
289.0 0.003460 127.69630 318.43152
341.0 0.002933 127.81077 314.51163
325.0 0.003077 127.92629 310.53000
340.0 0.002941 128.04305 306.75262
288.0 0.003472 128.16083 302.68231
303.0 0.003300 128.27988 298.58398
310.0 0.003226 128.39998 294.53983
305.0 0.003279 128.52136 290.41824
324.0 0.003086 128.64389 286.30054
281.0 0.00356 128.76759 282.19690
303.0 0.003300 128.89258 278.11609
289.0 0.003460 129.01874 274.06863
273.0 0.00366 129.14619 270.06232
270.0 0.00370 129.27486 266.10486
282.0 0.00355 129.40483 262.20370
267.0 0.00375 129.53604 258.36542
265.0 0.00377 129.66852 254.60669
257.0 0.00389 129.80238 250.91199
246.0 0.00407 129.93748 247.29619
252.0 0.00397 130.07402 243.76396
257.0 0.00389 130.21182 240.31873
239.0 0.00418 130.35098 236.96388
245.0 0.00408 130.49155 233.70169
244.0 0.00410 130.63351 230.53467
234.0 0.00427 130.77681 227.46416
212.0 0.00472 130.92154 224.49179
196.0 0.00510 131.06775 221.61836
235.0 0.00426 131.21530 218.84433
240.0 0.00417 131.36440 216.16980
227.0 0.00441 131.51492 213.59361
239.0 0.00418 131.66698 211.11784
231.0 0.00433 131.82047 208.74046
220.0 0.00455 131.97552 206.46056
215.0 0.00465 132.13202 204.27713
214.0 0.00467 132.29007 202.18884
234.0 0.00427 132.44975 200.19420
193.0 0.00518 132.61095 198.29153
215.0 0.00465 132.77374 196.47910
223.0 0.00448 132.93811 194.75496
195.0 0.00513 133.10413 193.12262
185.0 0.00541 133.27174 191.56905
200.0 0.00500 133.44096 190.09761
224.0 0.00446 133.61191 188.70601
211.0 0.00474 133.78450 187.39188
214.0 0.00467 133.95880 186.15302
180.0 0.00556 134.13478 184.98691
207.0 0.00483 134.31253 183.89076
193.0 0.00518 134.49191 182.86314
177.0 0.00565 134.67316 181.90131
171.0 0.00585 134.85609 181.00273
182.0 0.00549 135.04082 180.16545
188.0 0.00532 135.22739 179.38638
187.0 0.00535 135.41571 178.66345
187.0 0.00535 135.60594 177.99446
168.0 0.00595 135.79796 177.37720
170.0 0.00588 135.99190 176.80936
190.0 0.00526 136.18767 176.28870
157.0 0.00637 136.38536 175.81320
178.0 0.00562 136.58495 175.38062
157.0 0.00637 136.78642 174.98906
182.0 0.00549 136.98993 174.63654
167.0 0.00599 137.19536 174.32086
172.0 0.00581 137.40283 174.04041
166.0 0.00602 137.61221 173.79308
192.0 0.00521 137.82370 173.57736
191.0 0.00524 138.03714 173.39120
180.0 0.00556 138.25262 173.23312
143.0 0.00699 138.47028 173.10159
158.0 0.00633 138.68996 172.99484
176.0 0.00568 138.91179 172.91158
174.0 0.00575 139.13568 172.85017
189.0 0.00529 139.36176 172.80943
173.0 0.00578 139.58997 172.78804
151.0 0.00662 139.82042 172.78500
166.0 0.00602 140.05298 172.79875
172.0 0.00581 140.28775 172.82851
177.0 0.00565 140.52486 172.87340
174.0 0.00575 140.76414 172.93246
196.0 0.00510 141.00578 173.00502
176.0 0.00568 141.24963 173.09029
159.0 0.00629 141.49585 173.18773
175.0 0.00571 141.74435 173.29678
170.0 0.00588 141.99527 173.41730
141.0 0.00709 142.24849 173.54865
149.0 0.00671 142.50406 173.69058
174.0 0.00575 142.76215 173.84302
176.0 0.00568 143.02257 174.00580
167.0 0.00599 143.28554 174.17888
186.0 0.00538 143.55090 174.36203
165.0 0.00606 143.81885 174.55554
194.0 0.00515 144.08919 174.75929
139.0 0.00719 144.36208 174.97348
166.0 0.00602 144.63762 175.20361
181.0 0.00552 144.91562 175.43919
149.0 0.00671 145.19632 175.68602
160.0 0.00625 145.47955 175.94409
156.0 0.00641 145.76549 176.21405
172.0 0.00581 146.05399 176.49603
173.0 0.00578 146.34529 176.79074
130.0 0.00769 146.63916 177.09850
161.0 0.00621 146.93579 177.41998
173.0 0.00578 147.23523 177.75589
173.0 0.00578 147.53735 178.10667
159.0 0.00629 147.84235 178.47356
179.0 0.00559 148.15005 178.85701
160.0 0.00625 148.46069 179.25809
196.0 0.00510 148.77411 179.67770
173.0 0.00578 149.09047 180.11710
173.0 0.00578 149.40965 180.57713
160.0 0.00625 149.73172 181.05925
187.0 0.00535 150.05690 181.56476
172.0 0.00581 150.38487 182.09499
184.0 0.00543 150.71599 182.65149
210.0 0.00476 151.04999 183.23569
162.0 0.00617 151.38716 183.84953
196.0 0.00510 151.72728 184.49701
188.0 0.00532 152.07045 185.17520
202.0 0.00495 152.41689 185.88866
189.0 0.00529 152.76633 186.63927
203.0 0.00493 153.11900 187.42955
181.0 0.00552 153.47476 188.26166
161.0 0.00621 153.83386 189.13835
182.0 0.00549 154.19606 190.06197
206.0 0.00485 154.56168 191.03560
223.0 . . .
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_pd_refln_wavelength_id
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
0 1 1 1 o -22.924 41.264 180.00 5.03843
0 1 1 2 o -31.645 41.264 180.00 5.03843
0 1 3 1 o 223.669 201.959 180.00 3.31924
0 1 3 2 o 215.961 201.959 180.00 3.31924
1 1 2 1 o 82360.48 81680.39 180.00 3.30359
1 1 2 2 o 82421.60 81680.39 180.00 3.30359
0 0 4 1 o 61733.43 60578.11 180.00 3.11972
0 0 4 2 o 61600.08 60578.11 180.00 3.11972
0 2 0 1 o 48338.88 47922.96 180.00 2.75364
0 2 0 2 o 47909.80 47922.96 180.00 2.75364
0 2 2 1 o 1296.781 1280.192 180.00 2.51921
0 2 2 2 o 1250.563 1280.192 180.00 2.51921
1 1 4 1 o 3232.265 3486.252 180.00 2.43477
1 1 4 2 o 3299.937 3486.252 180.00 2.43477
2 1 1 1 o 3530.348 3620.967 0.00 2.41632
1 2 1 1 o 278.893 288.621 180.00 2.41632
1 2 1 2 o 278.510 288.621 180.00 2.41632
2 1 1 2 o 3526.781 3620.967 0.00 2.41632
0 1 5 1 o 1819.532 1653.305 180.00 2.27324
0 1 5 2 o 1727.011 1653.305 180.00 2.27324
1 2 3 1 o 3170.391 3584.447 180.00 2.11929
2 1 3 1 o 27.279 32.062 0.00 2.11929
2 1 3 2 o 27.185 32.062 0.00 2.11929
1 2 3 2 o 3162.206 3584.447 180.00 2.11929
0 2 4 1 o 60893.83 60275.63 0.00 2.06447
0 2 4 2 o 61157.73 60275.63 0.00 2.06447
2 2 0 1 o 52608.59 51830.28 180.00 1.94712
2 2 0 2 o 53337.84 51830.28 180.00 1.94712
2 2 2 1 o 215.918 187.962 180.00 1.85872
2 2 2 2 o 208.777 187.962 180.00 1.85872
1 1 6 1 o 47019.71 46515.58 0.00 1.83456
1 1 6 2 o 46827.41 46515.58 0.00 1.83456
0 3 1 1 o 833.465 815.357 180.00 1.81621
0 3 1 2 o 857.088 815.357 180.00 1.81621
1 2 5 1 o 284.890 313.887 0.00 1.75305
2 1 5 1 o 9.084 12.639 0.00 1.75305
1 2 5 2 o 280.503 313.887 0.00 1.75305
2 1 5 2 o 8.546 12.639 0.00 1.75305
0 1 7 1 o 822.155 766.027 180.00 1.69605
0 1 7 2 o 827.467 766.027 180.00 1.69605
0 3 3 1 o 382.650 374.847 180.00 1.67948
1 3 2 1 o 51725.53 51035.80 0.00 1.67744
3 1 2 1 o 32765.912 32330.734 180.00 1.67744
0 3 3 2 o 379.992 374.847 180.00 1.67948
3 1 2 2 o 32753.053 32330.734 180.00 1.67744
1 3 2 2 o 51705.14 51035.80 0.00 1.67744
0 2 6 1 o 102.388 98.926 0.00 1.65962
0 2 6 2 o 102.821 98.926 0.00 1.65962
2 2 4 1 o 44463.29 42958.79 0.00 1.65180
2 2 4 2 o 44847.72 42958.79 0.00 1.65180
0 0 8 1 o 22575.031 24347.723 0.00 1.55986
0 0 8 2 o 22127.959 24347.723 0.00 1.55986
1 3 4 1 o 24.030 37.751 0.00 1.52066
3 1 4 1 o 4.168 6.548 0.00 1.52066
3 1 4 2 o 3.908 6.548 0.00 1.52066
1 3 4 2 o 22.534 37.751 0.00 1.52066
3 2 1 1 o 460.271 717.050 0.00 1.51613
2 3 1 1 o 160.765 312.450 0.00 1.51613
3 2 1 2 o 424.983 717.050 0.00 1.51613
2 3 1 2 o 139.919 312.450 0.00 1.51613
0 3 5 1 o -42.759 33.953 180.00 1.47880
0 3 5 2 o -42.759 33.953 180.00 1.47880
1 1 8 1 o 126.561 251.498 180.00 1.44801
1 1 8 2 o 152.002 251.498 180.00 1.44801
1 2 7 1 o 49.898 75.949 0.00 1.44410
2 1 7 1 o 87.619 171.177 0.00 1.44410
2 1 7 2 o 99.160 171.177 0.00 1.44410
1 2 7 2 o 53.496 75.949 0.00 1.44410
3 2 3 1 o 77.141 107.292 0.00 1.43383
2 3 3 1 o 19.725 26.012 180.00 1.43383
2 3 3 2 o 22.684 26.012 180.00 1.43383
3 2 3 2 o 91.329 107.292 0.00 1.43383
2 2 6 1 o 14.201 17.458 0.00 1.42142
2 2 6 2 o 13.201 17.458 0.00 1.42142
0 4 0 1 o 31833.078 31300.184 0.00 1.37682
0 4 0 2 o 31765.469 31300.184 0.00 1.37682
0 2 8 1 o 37892.42 37397.70 180.00 1.35722
0 2 8 2 o 38392.13 37397.70 180.00 1.35722
0 1 9 1 o 80.178 77.119 0.00 1.34458
0 4 2 1 o 857.369 817.862 180.00 1.34448
0 1 9 2 o 79.885 77.119 0.00 1.34458
0 4 2 2 o 841.773 817.862 180.00 1.34448
3 1 6 1 o 43076.80 42347.40 0.00 1.33525
1 3 6 1 o 25177.973 24754.094 180.00 1.33525
3 1 6 2 o 43575.05 42347.40 0.00 1.33525
1 3 6 2 o 25467.502 24754.094 180.00 1.33525
1 4 1 1 o 27.984 26.028 180.00 1.32813
4 1 1 1 o 124.069 117.693 0.00 1.32813
4 1 1 2 o 132.247 117.693 0.00 1.32813
1 4 1 2 o 30.494 26.028 180.00 1.32813
2 3 5 1 o 667.277 574.168 0.00 1.30282
3 2 5 1 o 403.471 347.702 180.00 1.30282
2 3 5 2 o 630.395 574.168 0.00 1.30282
3 2 5 2 o 381.380 347.702 180.00 1.30282
0 3 7 1 o 30.663 19.634 180.00 1.27890
0 3 7 2 o 27.472 19.634 180.00 1.27890
4 1 3 1 o 16.696 15.241 0.00 1.27175
1 4 3 1 o 36.186 32.176 180.00 1.27175
3 3 2 1 o 30824.643 29834.344 0.00 1.27087
1 4 3 2 o 34.040 32.176 180.00 1.27175
4 1 3 2 o 15.917 15.241 0.00 1.27175
3 3 2 2 o 30212.393 29834.344 0.00 1.27087
0 4 4 1 o 28519.723 27645.451 180.00 1.25961
0 4 4 2 o 28996.074 27645.451 180.00 1.25961
2 4 0 1 o 37177.86 34816.664 0.00 1.23147
4 2 0 1 o 30652.033 28709.531 180.00 1.23147
2 4 0 2 o 36337.74 34816.664 0.00 1.23147
4 2 0 2 o 29960.881 28709.531 180.00 1.23147
2 2 8 1 o 26418.223 25797.557 180.00 1.21738
2 2 8 2 o 26347.664 25797.557 180.00 1.21738
1 2 9 1 o 783.891 760.733 0.00 1.20824
2 1 9 1 o 19.415 17.744 180.00 1.20824
2 4 2 1 o 32.373 31.079 0.00 1.20816
4 2 2 1 o 345.187 331.384 0.00 1.20816
2 1 9 2 o 19.519 17.744 180.00 1.20824
1 2 9 2 o 785.339 760.733 0.00 1.20824
4 2 2 2 o 352.030 331.384 0.00 1.20816
2 4 2 2 o 33.015 31.079 0.00 1.20816
3 3 4 1 o 403.689 400.754 180.00 1.19847
3 3 4 2 o 386.061 400.754 180.00 1.19847
1 1 10 1 o 21872.219 24285.814 180.00 1.18836
1 1 10 2 o 21290.637 24285.814 180.00 1.18836
1 4 5 1 o 462.261 571.304 0.00 1.17766
4 1 5 1 o 141.586 174.351 180.00 1.17766
4 1 5 2 o 137.832 174.351 180.00 1.17766
1 4 5 2 o 449.767 571.304 0.00 1.17766
1 3 8 1 o 3.487 4.069 0.00 1.16193
3 1 8 1 o 0.605 0.706 0.00 1.16193
2 3 7 1 o 693.274 746.409 0.00 1.15991
3 2 7 1 o 30.331 33.206 0.00 1.15991
3 1 8 2 o 0.669 0.706 0.00 1.16193
1 3 8 2 o 3.855 4.069 0.00 1.16193
2 3 7 2 o 758.344 746.409 0.00 1.15991
3 2 7 2 o 33.851 33.206 0.00 1.15991
0 4 6 1 o 93.842 94.687 0.00 1.14805
0 4 6 2 o 91.747 94.687 0.00 1.14805
2 4 4 1 o 20048.682 20834.568 180.00 1.14545
4 2 4 1 o 21174.268 22004.836 0.00 1.14545
2 4 4 2 o 20149.801 20834.568 180.00 1.14545
4 2 4 2 o 21281.115 22004.836 0.00 1.14545
0 2 10 1 o 195.334 186.594 0.00 1.13662
0 2 10 2 o 198.512 186.594 0.00 1.13662
0 1 11 1 o 126.391 134.312 0.00 1.11111
0 1 11 2 o 128.808 134.312 0.00 1.11111
0 3 9 1 o 36.752 38.134 180.00 1.10641
0 3 9 2 o 36.367 38.134 180.00 1.10641
3 3 6 1 o 17678.563 18763.695 180.00 1.10120
3 3 6 2 o 17811.330 18763.695 180.00 1.10120
0 5 1 1 o 20.388 21.658 0.00 1.09719
4 3 1 1 o 60.023 63.282 180.00 1.09719
3 4 1 1 o 31.270 33.245 180.00 1.09719
4 3 1 2 o 62.958 63.282 180.00 1.09719
0 5 1 2 o 21.575 21.658 0.00 1.09719
3 4 1 2 o 33.048 33.245 180.00 1.09719
1 4 7 1 o 353.411 310.519 180.00 1.06895
4 1 7 1 o 119.673 105.022 180.00 1.06895
1 4 7 2 o 333.510 310.519 180.00 1.06895
4 1 7 2 o 112.875 105.022 180.00 1.06895
0 5 3 1 o 457.340 440.488 0.00 1.06476
3 4 3 1 o 196.410 191.733 0.00 1.06476
4 3 3 1 o 490.564 478.722 180.00 1.06476
1 5 2 1 o 17838.447 17281.348 180.00 1.06424
5 1 2 1 o 23010.643 22289.697 180.00 1.06424
3 4 3 2 o 195.666 191.733 0.00 1.06476
4 3 3 2 o 488.680 478.722 180.00 1.06476
0 5 3 2 o 455.054 440.488 0.00 1.06476
5 1 2 2 o 23074.051 22289.697 180.00 1.06424
1 5 2 2 o 17887.422 17281.348 180.00 1.06424
2 4 6 1 o 4.158 3.872 180.00 1.05965
4 2 6 1 o 44.339 41.284 180.00 1.05965
4 2 6 2 o 47.245 41.284 180.00 1.05965
2 4 6 2 o 4.431 3.872 180.00 1.05965
2 2 10 1 o 50.188 39.332 0.00 1.05063
2 2 10 2 o 50.217 39.332 0.00 1.05063
0 0 12 1 o 25858.652 22759.361 180.00 1.03991
0 0 12 2 o 25046.990 22759.361 180.00 1.03991
0 4 8 1 o 18805.547 17977.791 0.00 1.03224
1 2 11 1 o 30.989 26.951 0.00 1.03039
2 1 11 1 o 308.511 290.656 0.00 1.03039
0 4 8 2 o 19092.074 17977.791 0.00 1.03224
2 1 11 2 o 311.678 290.656 0.00 1.03039
1 2 11 2 o 31.705 26.951 0.00 1.03039
2 3 9 1 o 318.340 293.116 180.00 1.02664
3 2 9 1 o 7.369 4.620 180.00 1.02664
1 5 4 1 o 54.293 50.500 0.00 1.02063
5 1 4 1 o 22.567 20.991 180.00 1.02063
2 3 9 2 o 319.877 293.116 180.00 1.02664
3 2 9 2 o 7.537 4.620 180.00 1.02664
2 5 1 1 o 246.387 236.686 0.00 1.01926
5 2 1 1 o 6.756 5.393 180.00 1.01926
1 5 4 2 o 51.464 50.500 0.00 1.02063
5 1 4 2 o 21.392 20.991 180.00 1.02063
2 5 1 2 o 234.315 236.686 0.00 1.01926
5 2 1 2 o 5.060 5.393 180.00 1.01926
1 3 10 1 o 15997.281 16547.414 0.00 1.01437
3 1 10 1 o 16780.514 17357.957 180.00 1.01437
3 1 10 2 o 16431.605 17357.957 180.00 1.01437
1 3 10 2 o 15664.879 16547.414 0.00 1.01437
3 4 5 1 o 41.424 44.233 0.00 1.00769
0 5 5 1 o -0.405 0.649 180.00 1.00769
4 3 5 1 o 0.633 2.161 180.00 1.00769
1 1 12 1 o 95.888 104.206 0.00 1.00470
0 5 5 2 o -0.241 0.649 180.00 1.00769
3 4 5 2 o 42.049 44.233 0.00 1.00769
4 3 5 2 o 0.973 2.161 180.00 1.00769
1 1 12 2 o 93.059 104.206 0.00 1.00470
3 3 8 1 o 42.895 54.113 180.00 0.99778
3 3 8 2 o 37.720 54.113 180.00 0.99778
2 5 3 1 o -7.337 0.001 180.00 0.99310
5 2 3 1 o 21.233 37.001 180.00 0.99310
5 2 3 2 o 21.283 37.001 180.00 0.99310
2 5 3 2 o -7.313 0.001 180.00 0.99310
0 2 12 1 o 13587.396 13413.596 0.00 0.97284
4 4 0 1 o 11431.368 11156.360 0.00 0.97356
0 2 12 2 o 13660.012 13413.596 0.00 0.97284
4 4 0 2 o 11376.944 11156.360 0.00 0.97356
2 4 8 1 o 12278.831 11863.466 0.00 0.96656
4 2 8 1 o 14355.933 13869.347 180.00 0.96656
0 3 11 1 o 99.195 96.158 180.00 0.96504
2 4 8 2 o 12325.898 11863.466 0.00 0.96656
4 2 8 2 o 14411.058 13869.347 180.00 0.96656
0 3 11 2 o 99.474 96.158 180.00 0.96504
1 4 9 1 o 38.790 37.206 180.00 0.96196
4 1 9 1 o 49.270 47.356 0.00 0.96196
4 4 2 1 o 0.107 0.102 180.00 0.96192
1 4 9 2 o 38.839 37.206 180.00 0.96196
4 1 9 2 o 49.331 47.356 0.00 0.96196
5 1 6 2 o 11835.485 11271.354 0.00 0.95852
1 5 6 2 o 17215.717 16391.215 0.00 0.95852
4 4 2 2 o 0.106 0.102 180.00 0.96192
5 1 6 1 o 11741.822 11271.354 0.00 0.95852
1 5 6 1 o 17078.832 16391.215 0.00 0.95852
0 1 13 1 o 5.503 6.354 180.00 0.94566
2 5 5 1 o 194.191 209.149 180.00 0.94631
5 2 5 1 o 270.073 290.980 180.00 0.94631
0 1 13 2 o 5.119 6.354 180.00 0.94566
5 2 5 2 o 256.553 290.980 180.00 0.94631
2 5 5 2 o 184.517 209.149 180.00 0.94631