#------------------------------------------------------------------------------
#$Date: 2014-05-29 05:31:32 +0300 (Thu, 29 May 2014) $
#$Revision: 114659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300458.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_2300458
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     'Ba0.73 Sr0.27 Mo O4'
_chemical_formula_moiety         'Ba0.73 Sr0.27 O4 Mo1'
_chemical_formula_structural     'Ba0.73 Sr0.27 (MoO4)'
_chemical_formula_sum            'Ba0.73 Mo O4 Sr0.27'
_chemical_formula_weight         283.70
_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             2012-10-01T00:01
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-10-01T00:01  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                   5.54906(5)
_cell_length_b                   5.54906
_cell_length_c                   12.66803(22)
_cell_measurement_temperature    298
_cell_volume                     390.075(8)
_computing_data_collection       Jade
_computing_data_reduction        Jade
_computing_structure_refinement  GSAS
_computing_structure_solution    x
_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  0.99250
_exptl_absorpt_correction_T_min  0.80477
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.10000E-02    0.38859E-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:/B75S25_4s precipitado/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           2012-10-01T00:01:46
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    133.100     2:   -70.4813     3:    61.0307     4:   -27.0198    
      5:    20.2030     6:   0.206379     7:    5.70022     8:   -7.13785    
      9:    7.08506    10:   -9.53030    11:    10.9561    12:   0.636549    
;
_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   1.83
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0555
_refine_ls_R_Fsqd_factor         0.03415
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_refine_ls_wR_factor_gt          0.0898
_reflns_d_resolution_high        0.941
_reflns_d_resolution_low         5.083
_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             246
_[local]_cod_data_source_file    aj5215sup2.cif
_[local]_cod_data_source_block   BA075_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 (28
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 (81
time).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        390.074(10)
_cod_database_code               2300458
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 0.727 Uiso 0.01182 4
Mo Mo1 0.0 0.25 0.125 1.0 Uiso 0.01258 4
O O1 0.23451 0.12889 0.0489 1.0 Uiso 0.01952 16
Sr SR1 0.0 0.25 0.625 0.273 Uiso 0.00985 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 2.908 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 1.092 0.000 0.000 17.5663 1.55640 9.81840 14.0988 5.42200 0.16640 2.66940
132.376 2.50640 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 O1 128.20090(10) 2_455 3_555 n
Ba1 Ba1 O1 39.8217(5) 2_455 4_455 n
Ba1 Ba1 O1 103.9342(8) 2_455 -2_555 n
Ba1 Ba1 O1 104.5368(10) 2_455 -3_445 n
Ba1 Ba1 O1 84.8600(7) 2_455 101_455 n
Ba1 Ba1 O1 63.6340(8) 2_455 102_334 n
Ba1 Ba1 O1 163.97510(20) 2_455 -101_444 n
Ba1 Ba1 O1 39.6785 2_455 -104_445 n
Ba1 Ba1 SR4 124.4558(7) 2_455 4_454 n
Ba1 Ba1 Ba1 124.4558(7) 2_555 4_444 n
Ba1 Ba1 Ba1 124.4558(7) 2_555 4_454 n
O1 Ba1 O1 145.93640(10) 3_555 4_455 n
O1 Ba1 O1 97.09850(20) 3_555 -2_555 n
O1 Ba1 O1 79.5003(5) 3_555 -3_445 n
O1 Ba1 SR4 128.20090(10) 3_555 2_455 n
O1 Ba1 SR4 84.8600(7) 3_555 2_555 n
O1 Ba1 SR4 39.6785 3_555 4_444 n
O1 Ba1 SR4 103.9342(8) 3_555 4_454 n
O1 Ba1 O1 138.8376(7) 3_555 101_455 n
O1 Ba1 O1 97.09850(20) 3_555 -104_445 n
O1 Ba1 SR4 39.8217(5) 4_455 2_455 n
O1 Ba1 SR4 63.6340(8) 4_455 2_555 n
O1 Ba1 SR4 163.97510(20) 4_455 4_444 n
O1 Ba1 SR4 104.5368(10) 4_455 4_454 n
O1 Ba1 O1 74.8163(9) 4_455 101_455 n
O1 Ba1 O1 145.93640(10) -2_555 -3_445 n
O1 Ba1 O1 97.09850(20) -2_555 101_455 n
O1 Ba1 O1 79.5003(5) -2_555 102_334 n
O1 Ba1 O1 74.8163(9) -2_555 -101_444 n
O1 Ba1 O1 138.8376(7) -2_555 -104_445 n
O1 Ba1 O1 97.09850(20) 101_455 -104_445 n
O1 Ba1 O1 67.40150(30) -3_445 101_455 n
O1 Ba1 O1 130.4846(7) -3_445 102_334 n
O1 Ba1 O1 72.6332(11) -3_445 -101_444 n
O1 Ba1 O1 74.8163(9) -3_445 -104_445 n
O1 Ba1 SR4 104.5368(10) -101_655 2_555 n
O1 Ba1 SR4 63.6340(8) -101_655 4_444 n
O1 Ba1 SR4 39.8217(5) -101_655 4_454 n
O1 Ba1 SR4 39.6785 -104_656 2_455 n
SR4 Ba1 SR4 82.4414(11) 2_455 2_555 n
SR4 Ba1 SR4 124.4558(7) 2_455 4_444 n
SR4 Ba1 SR4 124.4558(7) 2_455 4_454 n
Ba1 Sr1 Sr1 0.0 2_455 2_455 n
Ba1 Sr1 Sr1 82.8670(22) 2_455 2_555 n
Ba1 Sr1 Sr1 124.2002(13) 2_455 4_444 n
Ba1 Sr1 Ba1 124.2002(13) 2_555 4_444 n
Ba1 Sr1 Ba1 124.2002(13) 2_555 4_454 n
Ba1 Sr1 Sr1 124.2002(13) 4_454 2_555 n
O1 Mo1 O1 107.5946(5) 1_555 -4_555 n
O1 SR4 O1 145.93640(10) 3_555 4_455 n
O1 SR4 O1 97.09850(20) 3_555 -2_555 n
O1 SR4 O1 79.5003(5) 3_555 -3_445 n
O1 SR4 O1 138.8376(7) 3_555 101_455 n
O1 SR4 O1 74.8163(9) 3_555 102_334 n
O1 SR4 O1 67.40150(30) 3_555 -101_444 n
O1 SR4 O1 97.09850(20) 3_555 -104_445 n
O1 SR4 O1 67.40150(30) 4_455 -2_555 n
O1 SR4 O1 130.4846(7) 4_455 -3_445 n
O1 SR4 O1 74.8163(9) 4_455 101_455 n
O1 SR4 O1 72.6332(11) 4_455 102_334 n
O1 SR4 O1 130.4846(7) 4_455 -101_444 n
O1 SR4 O1 79.5003(5) 4_455 -104_445 n
O1 SR4 O1 145.93640(10) -2_555 -3_445 n
O1 SR4 O1 97.09850(20) -2_555 101_455 n
O1 SR4 O1 79.5003(5) -2_555 102_334 n
O1 SR4 O1 74.8163(9) -2_555 -101_444 n
O1 SR4 O1 138.8376(7) -2_555 -104_445 n
O1 SR4 O1 67.40150(30) -3_445 101_455 n
O1 SR4 O1 130.4846(7) -3_445 102_334 n
O1 SR4 O1 72.6332(11) -3_445 -101_444 n
O1 SR4 O1 74.8163(9) -3_445 -104_445 n
O1 SR4 O1 145.93640(10) 101_455 102_334 n
O1 SR4 O1 79.5003(5) 101_455 -101_444 n
O1 SR4 O1 97.09850(20) 101_455 -104_445 n
O1 SR4 O1 130.4846(7) 102_334 -101_444 n
O1 SR4 O1 67.40150(30) 102_334 -104_445 n
O1 SR4 O1 145.93640(10) -101_444 -104_445 n
SR4 SR4 SR4 124.4558(7) 2_555 4_454 n
SR4 SR4 SR4 82.4414(11) 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 4.21046(4) 4_444 n
Ba1 Ba1 4.21046(4) 4_454 n
Ba1 Mo1 3.923780(30) 3_455 n
Ba1 Mo1 3.923780(30) 3_465 n
Ba1 Mo1 3.923780(30) 3_555 n
Ba1 O1 2.742300(20) 3_555 n
Ba1 O1 2.734070(30) 4_455 n
Ba1 O1 2.742300(20) -2_555 n
Ba1 O1 2.734070(30) -3_455 n
Ba1 O1 2.742300(20) 101_455 n
Ba1 O1 2.734070(30) 102_545 n
Mo1 O1 1.753390(10) 1_555 n
Mo1 O1 1.753390(10) -4_555 n
Mo1 O1 1.753390(10) 103_555 n
Mo1 O1 1.753390(10) -102_344 n
O1 Ba1 2.734070(30) 2_554 n
O1 Ba1 2.742300(20) 3_554 n
O1 Mo1 1.753390(10) 1_555 n
O1 SR4 2.734070(30) 2_554 n
O1 SR4 2.742300(20) 3_554 n
SR4 O1 2.742300(20) 3_555 n
SR4 O1 2.734070(30) 4_455 n
SR4 O1 2.742300(20) -2_555 n
SR4 O1 2.734070(30) -3_455 n
SR4 O1 2.742300(20) 101_455 n
SR4 O1 2.734070(30) 102_545 n
SR4 O1 2.734070(30) -101_444 n
SR4 O1 2.742300(20) -104_334 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
342.0 0.002924 351.40143 351.39328
361.0 0.002770 349.93710 349.92905
315.0 0.003175 348.48444 348.47653
333.0 0.003003 347.04340 347.03564
315.0 0.003175 345.61407 345.60638
326.0 0.003067 344.19617 344.18857
277.0 0.00361 342.78970 342.78229
330.0 0.003030 341.39453 341.38715
297.0 0.003367 340.01077 340.00354
321.0 0.003115 338.63812 338.63098
299.0 0.003344 337.27673 337.26968
279.0 0.00358 335.92630 335.91937
318.0 0.003145 334.58694 334.58008
320.0 0.003125 333.25858 333.25183
323.0 0.003096 331.94101 331.93445
345.0 0.002899 330.63431 330.62778
334.0 0.002994 329.33832 329.33194
342.0 0.002924 328.05307 328.04672
318.0 0.003145 326.77835 326.77213
309.0 0.003236 325.51422 325.50806
306.0 0.003268 324.26059 324.25452
315.0 0.003175 323.01724 323.01132
323.0 0.003096 321.78442 321.77856
310.0 0.003226 320.56177 320.55597
298.0 0.003356 319.34940 319.34369
286.0 0.003497 318.14706 318.14148
289.0 0.003460 316.95490 316.94934
318.0 0.003145 315.77277 315.76727
315.0 0.003175 314.60043 314.59512
303.0 0.003300 313.43820 313.43295
314.0 0.003185 312.28568 312.28055
287.0 0.003484 311.14294 311.13785
280.0 0.00357 310.00998 310.00497
304.0 0.003289 308.88660 308.88171
282.0 0.00355 307.77283 307.76794
289.0 0.003460 306.66855 306.66373
311.0 0.003215 305.57373 305.56897
308.0 0.003247 304.48831 304.48373
324.0 0.003086 303.41217 303.40762
295.0 0.003390 302.34534 302.34094
305.0 0.003279 301.28775 301.28336
287.0 0.003484 300.23935 300.23502
287.0 0.003484 299.19998 299.19574
286.0 0.003497 298.16971 298.16553
319.0 0.003135 297.14832 297.14423
282.0 0.00355 296.13589 296.13184
258.0 0.00388 295.13229 295.12827
317.0 0.003155 294.13754 294.13358
304.0 0.003289 293.15146 293.14764
272.0 0.00368 292.17410 292.17035
293.0 0.003413 291.20535 291.20166
316.0 0.003165 290.24518 290.24149
316.0 0.003165 289.29349 289.28992
293.0 0.003413 288.35031 288.34680
308.0 0.003247 287.41553 287.41202
278.0 0.00360 286.48901 286.48553
308.0 0.003247 285.57083 285.56744
263.0 0.00380 284.66080 284.65756
276.0 0.00362 283.75900 283.75583
286.0 0.003497 282.86533 282.86215
283.0 0.00353 281.97974 281.97665
273.0 0.00366 281.10205 281.09903
327.0 0.003058 280.23248 280.22946
263.0 0.00380 279.37064 279.36771
283.0 0.00353 278.51675 278.51385
279.0 0.00358 277.67059 277.66779
291.0 0.003436 276.83218 276.82941
303.0 0.003300 276.00143 275.99878
284.0 0.00352 275.17838 275.17569
273.0 0.00366 274.36282 274.36026
262.0 0.00382 273.55487 273.55237
257.0 0.00389 272.75436 272.75183
293.0 0.003413 271.96127 271.95880
292.0 0.003425 271.17554 271.17316
291.0 0.003436 270.39709 270.39481
250.0 0.00400 269.62601 269.62369
277.0 0.00361 268.86203 268.85971
272.0 0.00368 268.10522 268.10306
268.0 0.00373 267.35553 267.35342
268.0 0.00373 266.61301 266.61087
300.0 0.003333 265.87741 265.87537
263.0 0.00380 265.14880 265.14682
256.0 0.00391 264.42709 264.42511
255.0 0.00392 263.71228 263.71036
239.0 0.00418 263.00424 263.00232
282.0 0.00355 262.30298 262.30115
261.0 0.00383 261.60843 261.60660
283.0 0.00353 260.92056 260.91876
280.0 0.00357 260.23929 260.23758
250.0 0.00400 259.56464 259.56296
266.0 0.00376 258.89642 258.89487
267.0 0.00375 258.23483 258.23318
236.0 0.00424 257.57956 257.57794
247.0 0.00405 256.93069 256.92920
262.0 0.00382 256.28821 256.28662
259.0 0.00386 255.65195 255.65050
259.0 0.00386 255.02194 255.02057
257.0 0.00389 254.39821 254.39680
233.0 0.00429 253.78056 253.77919
258.0 0.00388 253.16901 253.16771
255.0 0.00392 252.56355 252.56224
249.0 0.00402 251.96414 251.96280
240.0 0.00417 251.37065 251.36938
285.0 0.00351 250.78310 250.78192
242.0 0.00413 250.20149 250.20026
278.0 0.00360 249.62563 249.62451
272.0 0.00368 249.05559 249.05455
278.0 0.00360 248.49130 248.49026
243.0 0.00412 247.93277 247.93173
254.0 0.00394 247.37987 247.37880
258.0 0.00388 246.83258 246.83160
278.0 0.00360 246.29089 246.28992
257.0 0.00389 245.75476 245.75375
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296.0 0.003378 97.10686 271.20596
264.0 0.00379 97.13015 259.20578
286.0 0.003497 97.15391 247.69843
274.0 0.00365 97.17818 236.72232
259.0 0.00386 97.20294 226.30609
269.0 0.00372 97.22824 216.46983
261.0 0.00383 97.25405 207.22575
231.0 0.00433 97.28042 198.57901
239.0 0.00418 97.30731 190.52794
214.0 0.00467 97.33477 183.06580
232.0 0.00431 97.36281 176.18040
212.0 0.00472 97.39142 169.85509
216.0 0.00463 97.42061 164.06926
207.0 0.00483 97.45037 158.79918
198.0 0.00505 97.48078 154.01837
182.0 0.00549 97.51180 149.69809
171.0 0.00585 97.54346 145.80859
193.0 0.00518 97.57573 142.31885
185.0 0.00541 97.60867 139.19762
155.0 0.00645 97.64227 136.41394
171.0 0.00585 97.67656 133.93741
174.0 0.00575 97.71150 131.73849
170.0 0.00588 97.74715 129.78923
144.0 0.00694 97.78352 128.06288
161.0 0.00621 97.82059 126.53486
157.0 0.00637 97.85840 125.18227
166.0 0.00602 97.89695 123.98418
148.0 0.00676 97.93625 122.92155
149.0 0.00671 97.97632 121.97755
157.0 0.00637 98.01713 121.13702
130.0 0.00769 98.05878 120.38679
137.0 0.00730 98.10121 119.71524
125.0 0.00800 98.14446 119.11242
143.0 0.00699 98.18849 118.56988
154.0 0.00649 98.23343 118.08048
142.0 0.00704 98.27915 117.63815
130.0 0.00769 98.32578 117.23809
121.0 0.00826 98.37325 116.87617
119.0 0.00840 98.42162 116.54930
120.0 0.00833 98.47090 116.25496
133.0 0.00752 98.52108 115.99119
118.0 0.00847 98.57221 115.75671
107.0 0.00935 98.62424 115.55052
129.0 0.00775 98.67725 115.37206
120.0 0.00833 98.73119 115.22100
144.0 0.00694 98.78615 115.09723
109.0 0.00917 98.84208 115.00095
138.0 0.00725 98.89900 114.93242
110.0 0.00909 98.95699 114.89191
88.0 0.01136 99.01596 114.87969
104.0 0.00962 99.07601 114.89625
97.0 0.01031 99.13709 114.94167
126.0 0.00794 99.19929 115.01627
125.0 0.00800 99.26254 115.11993
131.0 0.00763 99.32690 115.25244
128.0 0.00781 99.39240 115.41324
129.0 0.00775 99.45901 115.60172
123.0 0.00813 99.52677 115.81660
99.0 0.01010 99.59568 116.05646
113.0 0.00885 99.66582 116.31954
114.0 0.00877 99.73710 116.60342
126.0 0.00794 99.80962 116.90541
124.0 0.00806 99.88332 117.22235
130.0 0.00769 99.95828 117.55065
99.0 0.01010 100.03451 117.88621
111.0 0.00901 100.11197 118.22446
109.0 0.00917 100.19076 118.56052
121.0 0.00826 100.27080 118.88907
127.0 0.00787 100.35221 119.20457
106.0 0.00943 100.43491 119.50151
139.0 0.00719 100.51897 119.77464
120.0 0.00833 100.60439 120.01900
112.0 0.00893 100.69119 120.23077
126.0 0.00794 100.77940 120.40701
117.0 0.00855 100.86901 120.54623
122.0 0.00820 100.96008 120.64838
128.0 0.00781 101.05255 120.71475
110.0 0.00909 101.14654 120.74783
116.0 0.00862 101.24195 120.75105
108.0 0.00926 101.33887 120.72844
121.0 0.00826 101.43736 120.68429
108.0 0.00926 101.53733 120.62257
119.0 0.00840 101.63888 120.54730
122.0 0.00820 101.74197 120.46176
100.0 0.01000 101.84668 120.36885
119.0 0.00840 101.95296 120.27057
116.0 0.00862 102.06090 120.16859
127.0 0.00787 102.17043 120.06371
94.0 0.01064 102.28165 119.95641
120.0 0.00833 102.39455 119.84666
125.0 0.00800 102.50912 119.73441
104.0 0.00962 102.62545 119.61935
106.0 0.00943 102.74347 119.50145
98.0 0.01020 102.86328 119.38091
115.0 0.00870 102.98482 119.25832
106.0 0.00943 103.10818 119.13490
98.0 0.01020 103.23331 119.01201
110.0 0.00909 103.36028 118.89158
130.0 0.00769 103.48914 118.77563
115.0 0.00870 103.61982 118.66637
120.0 0.00833 103.75246 118.56604
115.0 0.00870 103.88691 118.47670
119.0 0.00840 104.02338 118.40040
120.0 0.00833 104.16174 118.33869
119.0 0.00840 104.30205 118.29333
129.0 0.00775 104.44441 118.26576
121.0 0.00826 104.58873 118.25712
110.0 0.00909 104.73513 118.26848
120.0 0.00833 104.88354 118.30079
111.0 0.00901 105.03407 118.35487
127.0 0.00787 105.18663 118.43136
127.0 0.00787 105.34137 118.53089
130.0 0.00769 105.49819 118.65378
138.0 0.00725 105.65716 118.80056
127.0 0.00787 105.81838 118.97152
131.0 0.00763 105.98172 119.16681
107.0 0.00935 106.14737 119.38668
105.0 0.00952 106.31521 119.63108
120.0 0.00833 106.48537 119.90022
122.0 0.00820 106.65775 120.19400
120.0 0.00833 106.83250 120.51250
99.0 0.01010 107.00954 120.85548
126.0 0.00794 107.18894 121.22292
99.0 0.01010 107.37077 121.61475
106.0 0.00943 107.55497 122.03072
99.0 0.01010 107.74165 122.47083
119.0 0.00840 107.93072 122.93468
105.0 0.00952 108.12232 123.42232
126.0 0.00794 108.31638 123.93336
122.0 0.00820 108.51292 124.46773
122.0 0.00820 108.71211 125.02540
142.0 0.00704 108.91380 125.60626
116.0 0.00862 109.11815 126.21042
121.0 0.00826 109.32505 126.83796
141.0 0.00709 109.53468 127.48938
112.0 0.00893 109.74690 128.16519
119.0 0.00840 109.96188 128.86649
130.0 0.00769 110.17953 129.59464
123.0 0.00813 110.39991 130.35188
138.0 0.00725 110.62314 131.14128
136.0 0.00735 110.84909 131.96666
149.0 0.00671 111.07795 132.83383
120.0 0.00833 111.30959 133.74956
130.0 0.00769 111.54416 134.72340
133.0 0.00752 111.78159 135.76683
118.0 0.00847 112.02200 136.89433
145.0 0.00690 112.26527 138.12314
147.0 0.00680 112.51154 139.47403
157.0 0.00637 112.76092 140.97141
161.0 0.00621 113.01323 142.64287
136.0 0.00735 113.26868 144.52037
182.0 0.00549 113.52715 146.63943
189.0 0.00529 113.78885 149.03967
150.0 0.00667 114.05357 151.76436
162.0 0.00617 114.32148 154.86063
153.0 0.00654 114.59267 158.37921
165.0 0.00606 114.86703 162.37334
196.0 0.00510 115.14471 166.89897
179.0 0.00559 115.42561 172.01332
174.0 0.00575 115.70991 177.77446
193.0 0.00518 115.99746 184.23929
215.0 0.00465 116.28849 191.46326
224.0 0.00446 116.58282 199.49741
218.0 0.00459 116.88058 208.38803
222.0 0.00450 117.18192 218.17403
236.0 0.00424 117.48663 228.88493
267.0 0.00375 117.79499 240.53938
248.0 0.00403 118.10677 253.14288
290.0 0.003448 118.42229 266.68649
292.0 0.003425 118.74127 281.14423
285.0 0.00351 119.06403 296.47311
285.0 0.00351 119.39036 312.61020
332.0 0.003012 119.72036 329.47336
313.0 0.003195 120.05425 346.95972
377.0 0.002653 120.39178 364.94537
367.0 0.002725 120.73324 383.28561
389.0 0.002571 121.07840 401.81458
401.0 0.002494 121.42757 420.34668
417.0 0.002398 121.78049 438.67719
403.0 0.002481 122.13735 456.58499
421.0 0.002375 122.49832 473.83646
424.0 0.002358 122.86314 490.19040
427.0 0.002342 123.23212 505.40799
456.0 0.002193 123.60504 519.26208
465.0 0.002151 123.98220 531.55200
472.0 0.002119 124.36331 542.11627
437.0 0.002288 124.74878 550.84729
480.0 . . .
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 -17.471 129.281 0.00 5.08281
0 1 1 2 o -33.866 129.281 0.00 5.08281
0 1 3 1 o 69.389 3.081 180.00 3.36036
0 1 3 2 o 63.393 3.081 180.00 3.36036
0 0 4 1 o 70038.99 68621.62 180.00 3.16701
0 0 4 2 o 71215.88 68621.62 180.00 3.16701
1 1 2 1 o 95223.06 94467.38 180.00 3.33561
1 1 2 2 o 94044.57 94467.38 180.00 3.33561
0 2 0 1 o 59086.21 58549.38 180.00 2.77453
0 2 0 2 o 58650.43 58549.38 180.00 2.77453
0 2 2 1 o 1530.848 1571.336 180.00 2.54140
0 2 2 2 o 1505.348 1571.336 180.00 2.54140
1 1 4 1 o 3312.475 3512.477 180.00 2.46442
1 1 4 2 o 3385.408 3512.477 180.00 2.46442
0 1 5 1 o 2992.721 2904.786 180.00 2.30474
0 1 5 2 o 2939.948 2904.786 180.00 2.30474
2 1 1 1 o 5589.485 5493.761 0.00 2.43533
1 2 1 1 o 70.004 66.026 180.00 2.43533
1 2 1 2 o 66.474 66.026 180.00 2.43533
2 1 1 2 o 5504.533 5493.761 0.00 2.43533
2 1 3 1 o 255.977 256.537 0.00 2.13950
1 2 3 1 o 5220.423 5229.917 180.00 2.13950
2 1 3 2 o 242.229 256.537 0.00 2.13950
1 2 3 2 o 4987.329 5229.917 180.00 2.13950
0 2 4 1 o 74897.70 74763.84 0.00 2.08694
0 2 4 2 o 75624.92 74763.84 0.00 2.08694
1 1 6 1 o 59902.00 59046.01 0.00 1.85926
1 1 6 2 o 60509.86 59046.01 0.00 1.85926
2 2 0 1 o 63130.45 62838.20 180.00 1.96189
2 2 0 2 o 63538.19 62838.20 180.00 1.96189
0 1 7 1 o 1624.678 1491.296 180.00 1.72053
0 3 1 1 o 1111.342 1220.420 180.00 1.83028
0 1 7 2 o 1578.949 1491.296 180.00 1.72053
0 3 1 2 o 1114.356 1220.420 180.00 1.83028
2 2 2 1 o 99.629 115.966 180.00 1.87405
2 2 2 2 o 112.645 115.966 180.00 1.87405
1 2 5 1 o 123.651 46.296 0.00 1.77286
2 1 5 1 o 46.399 0.265 0.00 1.77286
1 2 5 2 o 110.406 46.296 0.00 1.77286
2 1 5 2 o 38.500 0.265 0.00 1.77286
0 2 6 1 o 74.054 67.151 0.00 1.68018
0 2 6 2 o 74.968 67.151 0.00 1.68018
0 0 8 1 o 32253.980 33945.141 0.00 1.58350
0 3 3 1 o 814.920 822.095 180.00 1.69427
0 0 8 2 o 31959.832 33945.141 0.00 1.58350
3 1 2 1 o 42924.17 42574.38 180.00 1.69107
1 3 2 1 o 65517.54 64982.68 0.00 1.69107
0 3 3 2 o 834.244 822.095 180.00 1.69427
3 1 2 2 o 44060.41 42574.38 180.00 1.69107
1 3 2 2 o 67255.11 64982.68 0.00 1.69107
2 2 4 1 o 58934.84 54931.99 0.00 1.66780
2 2 4 2 o 60956.53 54931.99 0.00 1.66780
1 1 8 1 o 262.631 440.146 180.00 1.46843
1 1 8 2 o 296.267 440.146 180.00 1.46843
1 3 4 1 o 5.884 33.745 0.00 1.53490
3 1 4 1 o 0.279 1.603 0.00 1.53490
3 1 4 2 o 0.755 1.603 0.00 1.53490
1 3 4 2 o 15.890 33.745 0.00 1.53490
1 2 7 1 o 95.337 165.128 0.00 1.46221
2 1 7 1 o -2.367 63.707 0.00 1.46221
2 1 7 2 o -16.138 63.707 0.00 1.46221
1 2 7 2 o 80.791 165.128 0.00 1.46221
0 3 5 1 o -101.346 0.166 0.00 1.49392
3 2 1 1 o 890.194 1374.396 0.00 1.52780
2 3 1 1 o 35.693 146.610 0.00 1.52780
0 3 5 2 o -101.346 0.166 0.00 1.49392
3 2 1 2 o 834.300 1374.396 0.00 1.52780
2 3 1 2 o 22.890 146.610 0.00 1.52780
0 1 9 1 o 177.562 148.630 0.00 1.36435
2 2 6 1 o 6.976 5.930 0.00 1.43720
0 1 9 2 o 177.376 148.630 0.00 1.36435
2 2 6 2 o 5.750 5.930 0.00 1.43720
0 2 8 1 o 50369.80 49129.93 180.00 1.37528
0 2 8 2 o 50708.45 49129.93 180.00 1.37528
2 3 3 1 o 211.773 230.521 180.00 1.44598
3 2 3 1 o 31.654 43.838 0.00 1.44598
2 3 3 2 o 263.414 230.521 180.00 1.44598
3 2 3 2 o 65.214 43.838 0.00 1.44598
0 4 0 1 o 42111.26 42291.78 0.00 1.38726
0 4 0 2 o 44002.44 42291.78 0.00 1.38726
3 1 6 1 o 58442.95 56336.79 0.00 1.34952
1 3 6 1 o 33541.406 32336.229 180.00 1.34952
3 1 6 2 o 59324.98 56336.79 0.00 1.34952
1 3 6 2 o 34046.043 32336.229 180.00 1.34952
0 4 2 1 o 1264.876 1113.998 180.00 1.35514
0 4 2 2 o 1199.543 1113.998 180.00 1.35514
4 1 1 1 o 387.155 291.256 0.00 1.33831
1 4 1 1 o 144.288 98.098 180.00 1.33831
1 4 1 2 o 135.909 98.098 180.00 1.33831
4 1 1 2 o 369.758 291.256 0.00 1.33831
0 3 7 1 o 25.616 2.596 0.00 1.29356
0 3 7 2 o 32.127 2.596 0.00 1.29356
3 2 5 1 o 772.598 622.536 180.00 1.31537
2 3 5 1 o 1281.859 1037.463 0.00 1.31537
3 2 5 2 o 798.230 622.536 180.00 1.31537
2 3 5 2 o 1323.601 1037.463 0.00 1.31537
1 4 3 1 o 8.031 1.007 0.00 1.28229
4 1 3 1 o 54.995 46.336 0.00 1.28229
1 1 10 1 o 33067.098 34525.367 180.00 1.20553
2 1 9 1 o 14.410 5.228 0.00 1.22433
1 2 9 1 o 1518.554 1378.308 0.00 1.22433
4 1 3 2 o 51.096 46.336 0.00 1.28229
1 4 3 2 o 4.868 1.007 0.00 1.28229
1 1 10 2 o 32711.344 34525.367 180.00 1.20553
2 1 9 2 o 9.845 5.228 0.00 1.22433
1 2 9 2 o 1448.829 1378.308 0.00 1.22433
0 4 4 1 o 39259.41 37754.79 180.00 1.27070
2 2 8 1 o 37387.23 36260.70 180.00 1.23221
0 4 4 2 o 39572.04 37754.79 180.00 1.27070
2 2 8 2 o 37522.86 36260.70 180.00 1.23221
3 3 2 1 o 41219.93 39715.64 0.00 1.28090
3 3 2 2 o 41620.43 39715.64 0.00 1.28090
2 4 0 1 o 47734.82 46726.13 0.00 1.24081
4 2 0 1 o 41512.87 40636.55 180.00 1.24081
4 2 0 2 o 42541.08 40636.55 180.00 1.24081
2 4 0 2 o 48918.30 46726.13 0.00 1.24081
0 2 10 1 o 273.256 272.609 0.00 1.15237
3 1 8 1 o 0.133 0.298 0.00 1.17560
1 3 8 1 o 2.794 6.266 0.00 1.17560
0 2 10 2 o 306.120 272.609 0.00 1.15237
1 3 8 2 o 3.632 6.266 0.00 1.17560
3 1 8 2 o 0.173 0.298 0.00 1.17560
0 1 11 1 o 101.692 235.875 0.00 1.12761
4 2 2 1 o 317.618 349.619 0.00 1.21766
2 4 2 1 o 62.107 68.365 0.00 1.21766
2 4 2 2 o 64.876 68.365 0.00 1.21766
4 2 2 2 o 331.777 349.619 0.00 1.21766
0 1 11 2 o 127.958 235.875 0.00 1.12761
4 1 5 1 o 264.024 462.022 180.00 1.18856
1 4 5 1 o 547.147 929.716 0.00 1.18856
2 3 7 1 o 701.553 1157.637 0.00 1.17240
3 2 7 1 o 78.267 158.508 0.00 1.17240
3 3 4 1 o 618.310 571.519 180.00 1.20889
1 4 5 2 o 464.039 929.716 0.00 1.18856
4 1 5 2 o 221.012 462.022 180.00 1.18856
2 3 7 2 o 716.041 1157.637 0.00 1.17240
3 2 7 2 o 80.816 158.508 0.00 1.17240
3 3 4 2 o 540.096 571.519 180.00 1.20889
0 4 6 1 o 74.877 70.623 0.00 1.15939
0 3 9 1 o 167.370 187.402 180.00 1.12012
0 4 6 2 o 69.298 70.623 0.00 1.15939
0 3 9 2 o 199.848 187.402 180.00 1.12012
4 2 4 1 o 29359.857 30807.078 0.00 1.15530
2 4 4 1 o 27937.498 29314.240 180.00 1.15530
2 4 4 2 o 29044.350 29314.240 180.00 1.15530
4 2 4 2 o 30523.393 30807.078 0.00 1.15530
0 0 12 1 o 38609.11 35240.05 180.00 1.05567
0 0 12 2 o 38507.91 35240.05 180.00 1.05567
2 2 10 1 o 40.776 28.676 0.00 1.06423
0 5 1 1 o 142.547 118.642 0.00 1.10558
0 5 1 2 o 121.495 118.642 0.00 1.10558
2 2 10 2 o 41.394 28.676 0.00 1.06423
1 2 11 1 o 15.767 5.296 0.00 1.04463
2 1 11 1 o 663.610 599.092 0.00 1.04463
3 3 6 1 o 26897.605 27986.355 180.00 1.11187
2 1 11 2 o 619.692 599.092 0.00 1.04463
1 2 11 2 o 8.639 5.296 0.00 1.04463
3 3 6 2 o 27674.104 27986.355 180.00 1.11187
1 1 12 1 o 94.237 83.422 0.00 1.01942
4 1 7 1 o 367.948 292.559 180.00 1.07994
1 4 7 1 o 766.787 618.819 180.00 1.07994
1 1 12 2 o 82.140 83.422 0.00 1.01942
4 1 7 2 o 360.979 292.559 180.00 1.07994
1 4 7 2 o 753.109 618.819 180.00 1.07994
4 3 1 1 o 194.414 158.842 180.00 1.10558
3 4 1 1 o 196.435 160.591 180.00 1.10558
4 3 1 2 o 164.586 158.842 180.00 1.10558
3 4 1 2 o 166.378 160.591 180.00 1.10558
0 5 3 1 o 728.650 704.137 0.00 1.07336
5 1 2 1 o 32436.590 32030.523 180.00 1.07254
1 5 2 1 o 25635.279 25314.721 180.00 1.07254
0 5 3 2 o 716.522 704.137 0.00 1.07336
5 1 2 2 o 33436.875 32030.523 180.00 1.07254
1 5 2 2 o 26424.334 25314.721 180.00 1.07254
1 3 10 1 o 25614.029 25872.867 0.00 1.02712
3 1 10 1 o 24813.016 25063.703 180.00 1.02712
2 4 6 1 o 4.892 4.656 180.00 1.06975
4 2 6 1 o 25.019 23.812 180.00 1.06975
3 2 9 1 o 14.579 1.129 180.00 1.03867
2 3 9 1 o 516.883 446.810 180.00 1.03867
0 4 8 1 o 27424.102 26616.740 0.00 1.04347
2 4 6 2 o 5.848 4.656 180.00 1.06975
4 2 6 2 o 29.908 23.812 180.00 1.06975
1 3 10 2 o 25581.717 25872.867 0.00 1.02712
3 1 10 2 o 24781.717 25063.703 180.00 1.02712
2 3 9 2 o 583.181 446.810 180.00 1.03867
3 2 9 2 o 27.304 1.129 180.00 1.03867
0 4 8 2 o 27210.381 26616.740 0.00 1.04347
3 4 3 1 o 365.484 357.031 0.00 1.07336
4 3 3 1 o 742.813 726.518 180.00 1.07336
3 4 3 2 o 356.870 357.031 0.00 1.07336
4 3 3 2 o 726.209 726.518 180.00 1.07336
0 2 12 2 o 19461.488 20616.010 0.00 0.98666
0 2 12 1 o 18597.715 20616.010 0.00 0.98666
0 1 13 1 o 69.984 29.999 180.00 0.95978
0 1 13 2 o 50.749 29.999 180.00 0.95978
5 1 4 1 o 28.772 25.701 180.00 1.02919
1 5 4 1 o 29.627 26.465 0.00 1.02919
0 3 11 1 o 204.246 200.289 180.00 0.97764
5 2 1 1 o -2.143 2.304 180.00 1.02704
2 5 1 1 o 430.995 453.901 0.00 1.02704
1 5 4 2 o 24.877 26.465 0.00 1.02919
5 1 4 2 o 24.159 25.701 180.00 1.02919
0 3 11 2 o 206.061 200.289 180.00 0.97764
5 2 1 2 o -0.793 2.304 180.00 1.02704
2 5 1 2 o 437.947 453.901 0.00 1.02704
3 3 8 1 o 51.801 132.400 180.00 1.00842
3 3 8 2 o 52.444 132.400 180.00 1.00842
0 5 5 1 o 10.314 10.655 180.00 1.01656
0 5 5 2 o -11.202 10.655 180.00 1.01656
3 4 5 1 o 84.320 83.681 0.00 1.01656
4 3 5 1 o 4.004 3.627 0.00 1.01656
3 4 5 2 o 46.852 83.681 0.00 1.01656
4 3 5 2 o -18.095 3.627 0.00 1.01656
2 5 3 1 o -79.114 0.001 0.00 1.00106
5 2 3 1 o -39.027 119.029 180.00 1.00106
5 2 3 2 o -15.452 119.029 180.00 1.00106
2 5 3 2 o -67.314 0.001 0.00 1.00106
1 4 9 1 o 95.756 73.871 180.00 0.97274
4 1 9 1 o 98.410 76.184 0.00 0.97274
1 4 9 2 o 103.863 73.871 180.00 0.97274
4 1 9 2 o 106.642 76.184 0.00 0.97274
4 2 8 1 o 20979.680 21253.125 180.00 0.97668
2 4 8 1 o 18931.408 19178.092 0.00 0.97668
2 4 8 2 o 20269.453 19178.092 0.00 0.97668
4 2 8 2 o 22462.998 21253.125 180.00 0.97668
5 1 6 1 o 18086.846 17770.156 0.00 0.96732
1 5 6 1 o 26267.229 25806.553 0.00 0.96732
1 5 6 2 o 27551.426 25806.553 0.00 0.96732
5 1 6 2 o 18969.615 17770.156 0.00 0.96732
4 4 0 1 o 18302.016 16968.930 0.00 0.98094
4 4 0 2 o 17822.041 16968.930 0.00 0.98094
0 5 7 1 o 60.814 60.705 180.00 0.94608
4 4 2 1 o 0.611 0.500 180.00 0.96939
0 5 7 2 o 67.765 60.705 180.00 0.94608
5 2 5 2 o 416.733 521.430 180.00 0.95451
2 5 5 2 o 300.468 378.347 180.00 0.95451
4 4 2 2 o 0.487 0.500 180.00 0.96939
2 5 5 1 o 344.104 378.347 180.00 0.95451
5 2 5 1 o 475.395 521.430 180.00 0.95451
3 4 7 1 o 110.920 110.263 180.00 0.94608
4 3 7 1 o 39.996 39.590 0.00 0.94608
3 4 7 2 o 120.816 110.263 180.00 0.94608
4 3 7 2 o 46.117 39.590 0.00 0.94608
3 5 2 1 o 19400.738 20827.525 180.00 0.94109
5 3 2 1 o 19674.037 21121.035 0.00 0.94109