#------------------------------------------------------------------------------
#$Date: 2014-05-29 05:34:01 +0300 (Thu, 29 May 2014) $
#$Revision: 114662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300461.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_2300461
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     'Ba0.19 Sr0.81 O4 Mo1'
_chemical_formula_moiety         'Ba0.19 Sr0.81 O4 Mo1'
_chemical_formula_structural     'Ba0.19 Sr0.81 O4 Mo1'
_chemical_formula_sum            'Ba0.19 Mo O4 Sr0.81'
_chemical_formula_weight         257.14
_chemical_melting_point          1761
_chemical_name_common            'Barium strontium molybdate'
_chemical_name_systematic        ' ?'
_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                   5.45711(5)
_cell_length_b                   5.45711
_cell_length_c                   12.25476(23)
_cell_measurement_temperature    298
_cell_volume                     364.947(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  0.98996
_exptl_absorpt_correction_T_min  0.77836
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.19385        0.59634E-01
Correction is refined.
;
_exptl_crystal_density_diffrn    4.69
_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:/Ref_BSMO_4s_cop/Ba0.25_dip_cp/SrMoO4.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           2012-10-01T00:00:03
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    172.043     2:   -60.2790     3:    39.6896     4:   -2.70623    
      5:    11.6744     6:    3.71191     7:    10.7455     8:   -12.3020    
      9:    8.38236    10:   -12.2142    11:    4.32099    12:    9.39349    
     13:   -12.8495    14:   -8.16751    15:    7.70386    16:   -2.29459    
;
_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   1.92
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0447
_refine_ls_R_Fsqd_factor         0.02686
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_wR_factor_gt          0.0859
_reflns_d_resolution_high        0.948
_reflns_d_resolution_low         4.985
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             232
_[local]_cod_data_source_file    aj5215sup4.cif
_[local]_cod_data_source_block   BA025_DIP_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 (37
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 (70
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               2300461
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
Sr Sr1 0.0 0.25 0.625 0.80715 Uiso 0.01274 4
Mo Mo1 0.0 0.25 0.125 1.0 Uiso 0.01274 4
O O1 0.24695 0.12065 0.04611 1.0 Uiso 0.01274 16
Ba Ba1 0.0 0.25 0.625 0.19285 Uiso 0.01274 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
Sr 3.229 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
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
Ba 0.771 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
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 CuK\a 1
1.544300 0.500 CuK\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
Sr1 Sr1 Sr1 83.3772(12) 2_455 2_555 n
Sr1 Sr1 Sr1 123.8946(7) 2_455 4_444 n
Sr1 Sr1 Sr1 123.8946(7) 2_455 4_454 n
Sr1 Sr1 O1 128.53571(20) 2_455 3_555 n
Sr1 Sr1 O1 38.7024(5) 2_455 4_455 n
Sr1 Sr1 O1 103.6930(9) 2_455 -2_555 n
Sr1 Sr1 O1 104.3747(11) 2_455 -3_445 n
Sr1 Sr1 O1 85.7211(7) 2_455 101_455 n
Sr1 Sr1 O1 65.1401(9) 2_455 102_334 n
Sr1 Sr1 O1 162.27760(20) 2_455 -101_444 n
Sr1 Sr1 O1 38.2693 2_455 -104_445 n
Sr1 Sr1 Ba1 0.0 2_455 2_455 n
Sr1 Sr1 Ba1 83.3772(12) 2_455 2_555 n
Sr1 Sr1 Ba1 123.8946(7) 2_455 4_444 n
Sr1 Sr1 Ba1 123.8946(7) 2_455 4_454 n
Sr1 Sr1 Sr1 123.8946(7) 2_555 4_444 n
Sr1 Sr1 Sr1 123.8946(7) 2_555 4_454 n
Sr1 Sr1 O1 38.2693 2_555 -2_555 n
O1 Sr1 O1 147.55280(20) 3_555 4_455 n
O1 Sr1 O1 97.74800(30) 3_555 -2_555 n
O1 Sr1 O1 136.9171(8) 3_555 101_455 n
O1 Sr1 O1 75.3170(10) 3_555 102_334 n
O1 Sr1 O1 97.74800(30) 3_555 -104_445 n
O1 Sr1 O1 68.5935(4) 4_455 -2_555 n
O1 Sr1 O1 75.3170(10) 4_455 101_455 n
O1 Sr1 O1 76.9717(5) 4_455 -104_445 n
O1 Sr1 Ba1 38.7024(5) -101_655 4_454 n
Sr1 Sr1 Ba1 83.3772(12) 2_555 2_455 n
Sr1 Sr1 O1 38.2693 4_444 3_555 n
Sr1 Sr1 Ba1 123.8946(7) 4_444 2_455 n
O1 Mo1 O1 106.7186(5) 1_555 -4_555 n
Sr1 O1 Sr1 103.0283(5) 2_554 3_554 n
Sr1 O1 Mo1 136.14490(30) 2_554 1_555 n
Sr1 O1 Ba1 0.0 2_554 2_554 n
Sr1 O1 Ba1 103.0283(5) 2_554 3_554 n
Sr1 O1 Mo1 119.7360(8) 3_554 1_555 n
Sr1 O1 Ba1 103.0283(5) 3_554 2_554 n
Sr1 O1 Ba1 0.0 3_554 3_554 n
Mo1 O1 Ba1 136.14490(30) 1_555 2_554 n
Mo1 O1 Ba1 119.7360(8) 1_555 3_554 n
Ba1 O1 Ba1 103.0283(5) 2_554 3_554 n
Sr1 Ba1 Sr1 83.3772(12) 2_455 2_555 n
Sr1 Ba1 Sr1 123.8946(7) 2_455 4_444 n
Sr1 Ba1 Ba1 0.0 2_455 2_455 n
Sr1 Ba1 Ba1 83.3772(12) 2_455 2_555 n
Sr1 Ba1 Ba1 123.8946(7) 2_455 4_444 n
O1 Ba1 O1 147.55280(20) 3_555 4_455 n
O1 Ba1 O1 97.74800(30) 3_555 -2_555 n
O1 Ba1 O1 136.9171(8) 3_555 101_455 n
O1 Ba1 O1 75.3170(10) 3_555 102_334 n
O1 Ba1 O1 97.74800(30) 3_555 -104_445 n
O1 Ba1 O1 68.5935(4) 4_455 -2_555 n
O1 Ba1 O1 75.3170(10) 4_455 101_455 n
O1 Ba1 O1 76.9717(5) 4_455 -104_445 n
O1 Ba1 O1 97.74800(30) -2_555 101_455 n
O1 Ba1 O1 136.9171(8) -2_555 -104_445 n
O1 Ba1 O1 76.9717(5) 101_455 -101_444 n
O1 Ba1 O1 97.74800(30) 101_455 -104_445 n
O1 Ba1 O1 68.5935(4) 102_334 -104_445 n
O1 Ba1 Ba1 38.7024(5) -101_655 4_454 n
O1 Ba1 Ba1 38.2693 -104_656 2_455 n
O1 Ba1 Ba1 103.6930(9) -104_656 2_555 n
O1 Ba1 Ba1 85.7211(7) -104_656 4_444 n
O1 Ba1 Ba1 128.53571(20) -104_656 4_454 n
Ba1 Ba1 Ba1 83.3772(12) 2_455 2_555 n
Ba1 Ba1 Ba1 123.8946(7) 2_455 4_444 n
Ba1 Ba1 Ba1 123.8946(7) 2_455 4_454 n
Ba1 Ba1 Ba1 123.8946(7) 2_555 4_444 n
Ba1 Ba1 Ba1 123.8946(7) 2_555 4_454 n
Ba1 Ba1 Ba1 83.3772(12) 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
Sr1 Sr1 4.10259(5) 2_455 n
Sr1 Sr1 4.10259(5) 2_555 n
Sr1 Sr1 4.10259(5) 4_444 n
Sr1 Sr1 4.10259(5) 4_454 n
Sr1 Mo1 3.858760(30) 3_455 n
Sr1 Mo1 3.858760(30) 3_465 n
Sr1 Mo1 3.858760(30) 3_555 n
Sr1 Mo1 3.858760(30) 3_565 n
Sr1 O1 2.633020(20) 3_555 n
Sr1 O1 2.608100(30) 4_455 n
Sr1 O1 2.633020(20) -2_555 n
Sr1 O1 2.608100(30) -3_455 n
Sr1 O1 2.633020(20) 101_455 n
Sr1 O1 2.608100(30) 102_545 n
Sr1 O1 2.608100(30) -101_444 n
Sr1 O1 2.633020(20) -104_334 n
Mo1 O1 1.802510(20) 1_555 n
Mo1 O1 1.802510(20) -4_555 n
Mo1 O1 1.802510(20) 103_555 n
Mo1 O1 1.802510(20) -102_344 n
O1 Sr1 2.608100(30) 2_554 n
O1 Sr1 2.633020(20) 3_554 n
O1 Mo1 1.802510(20) 1_555 n
O1 Ba1 2.608100(30) 2_554 n
O1 Ba1 2.633020(20) 3_554 n
Ba1 O1 2.633020(20) 3_555 n
Ba1 O1 2.608100(30) 4_455 n
Ba1 O1 2.633020(20) -2_555 n
Ba1 O1 2.608100(30) -3_455 n
Ba1 O1 2.633020(20) 101_455 n
Ba1 O1 2.608100(30) 102_545 n
Ba1 O1 2.608100(30) -101_444 n
Ba1 O1 2.633020(20) -104_334 n
Ba1 Ba1 4.10259(5) 2_455 n
Ba1 Ba1 4.10259(5) 2_555 n
Ba1 Ba1 4.10259(5) 4_444 n
Ba1 Ba1 4.10259(5) 4_454 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
318.0 0.003145 326.56836 326.57529
303.0 0.003300 325.09796 325.10452
327.0 0.003058 323.65070 323.65692
315.0 0.003175 322.22617 322.23206
298.0 0.003356 320.82419 320.82980
348.0 0.002874 319.44437 319.44955
313.0 0.003195 318.08643 318.09125
311.0 0.003215 316.74979 316.75433
280.0 0.00357 315.43448 315.43869
314.0 0.003185 314.13989 314.14389
322.0 0.003106 312.86597 312.86960
291.0 0.003436 311.61209 311.61554
289.0 0.003460 310.37830 310.38138
276.0 0.00362 309.16406 309.16687
306.0 0.003268 307.96912 307.97165
320.0 0.003125 306.79318 306.79547
336.0 0.002976 305.63602 305.63806
305.0 0.003279 304.49728 304.49905
290.0 0.003448 303.37671 303.37820
318.0 0.003145 302.27396 302.27521
283.0 0.00353 301.18884 301.18982
287.0 0.003484 300.12091 300.12170
296.0 0.003378 299.07025 299.07077
309.0 0.003236 298.03613 298.03650
310.0 0.003226 297.01874 297.01874
266.0 0.00376 296.01736 296.01727
294.0 0.003401 295.03217 295.03177
297.0 0.003367 294.06256 294.06207
309.0 0.003236 293.10852 293.10779
316.0 0.003165 292.16971 292.16873
319.0 0.003135 291.24579 291.24469
283.0 0.00353 290.33661 290.33545
289.0 0.003460 289.44208 289.44058
280.0 0.00357 288.56171 288.56012
278.0 0.00360 287.69531 287.69357
280.0 0.00357 286.84283 286.84088
285.0 0.00351 286.00385 286.00174
292.0 0.003425 285.17819 285.17590
273.0 0.00366 284.36569 284.36328
306.0 0.003268 283.56613 283.56354
306.0 0.003268 282.77917 282.77643
325.0 0.003077 282.00476 282.00186
315.0 0.003175 281.24246 281.23959
293.0 0.003413 280.49240 280.48923
275.0 0.00364 279.75400 279.75085
297.0 0.003367 279.02740 279.02408
299.0 0.003344 278.31213 278.30869
280.0 0.00357 277.60815 277.60464
269.0 0.00372 276.91528 276.91156
268.0 0.00373 276.23315 276.22943
264.0 0.00379 275.56177 275.55795
274.0 0.00365 274.90082 274.89682
291.0 0.003436 274.25018 274.24612
273.0 0.00366 273.60968 273.60550
266.0 0.00376 272.97906 272.97482
274.0 0.00365 272.35815 272.35388
264.0 0.00379 271.74698 271.74252
272.0 0.00368 271.14508 271.14066
299.0 0.003344 270.55243 270.54785
283.0 0.00353 269.96890 269.96432
270.0 0.00370 269.39429 269.38965
290.0 0.003448 268.82831 268.82358
271.0 0.00369 268.27103 268.26620
278.0 0.00360 267.72211 267.71725
268.0 0.00373 267.18143 267.17651
263.0 0.00380 266.64893 266.64401
269.0 0.00372 266.12439 266.11932
245.0 0.00408 265.60760 265.60254
274.0 0.00365 265.09851 265.09332
308.0 0.003247 264.59683 264.59174
277.0 0.00361 264.10263 264.09744
265.0 0.00377 263.61566 263.61041
258.0 0.00388 263.13580 263.13055
296.0 0.003378 262.66278 262.65750
293.0 0.003413 262.19666 262.19131
280.0 0.00357 261.73718 261.73178
262.0 0.00382 261.28430 261.27899
298.0 0.003356 260.83786 260.83246
252.0 0.00397 260.39767 260.39224
261.0 0.00383 259.96371 259.95825
251.0 0.00398 259.53571 259.53033
256.0 0.00391 259.11374 259.10822
229.0 0.00437 258.69751 258.69202
270.0 0.00370 258.28696 258.28140
226.0 0.00442 257.88202 257.87643
279.0 0.00358 257.48251 257.47699
273.0 0.00366 257.08838 257.08273
244.0 0.00410 256.69946 256.69397
243.0 0.00412 256.31567 256.31015
243.0 0.00412 255.93692 255.93129
251.0 0.00398 255.56308 255.55753
250.0 0.00400 255.19397 255.18846
258.0 0.00388 254.82962 254.82411
277.0 0.00361 254.46988 254.46443
253.0 0.00395 254.11467 254.10910
222.0 0.00450 253.76387 253.75832
244.0 0.00410 253.41733 253.41188
267.0 0.00375 253.07506 253.06958
249.0 0.00402 252.73694 252.73140
288.0 0.003472 252.40279 252.39738
262.0 0.00382 252.07260 252.06718
279.0 0.00358 251.74632 251.74095
245.0 0.00408 251.42377 251.41833
252.0 0.00397 251.10489 251.09953
244.0 0.00410 250.78966 250.78435
264.0 0.00379 250.47791 250.47260
244.0 0.00410 250.16968 250.16434
257.0 0.00389 249.86479 249.85941
255.0 0.00392 249.56306 249.55779
255.0 0.00392 249.26468 249.25938
251.0 0.00398 248.96933 248.96411
240.0 0.00417 248.67714 248.67191
256.0 0.00391 248.38785 248.38271
236.0 0.00424 248.10150 248.09634
281.0 0.00356 247.81807 247.81290
236.0 0.00424 247.53729 247.53221
238.0 0.00420 247.25928 247.25424
254.0 0.00394 246.98387 246.97890
248.0 0.00403 246.71111 246.70615
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266.0 0.00376 142.23941 248.34666
238.0 0.00420 142.45650 248.55501
250.0 0.00400 142.67418 248.55383
233.0 0.00429 142.89233 248.40172
246.0 0.00407 143.11107 248.15219
265.0 0.00377 143.33023 247.85062
266.0 0.00376 143.54988 247.53262
258.0 0.00388 143.76997 247.22226
258.0 0.00388 143.99045 246.93311
265.0 0.00377 144.21143 246.66856
219.0 0.00457 144.43280 246.42326
249.0 0.00402 144.65456 246.18607
257.0 0.00389 144.87662 245.94220
232.0 0.00431 145.09912 245.67697
260.0 0.00385 145.32188 245.37846
263.0 0.00380 145.54506 245.04077
254.0 0.00394 145.76839 244.66516
218.0 0.00459 145.99202 244.26184
259.0 0.00386 146.21599 243.84898
275.0 0.00364 146.44012 243.45114
248.0 0.00403 146.66455 243.09758
257.0 0.00389 146.88910 242.81998
241.0 0.00415 147.11389 242.64983
235.0 0.00426 147.33878 242.61717
234.0 0.00427 147.56387 242.74986
249.0 0.00402 147.78899 243.07208
235.0 0.00426 148.01418 243.60481
253.0 0.00395 148.23952 244.36646
256.0 0.00391 148.46483 245.37189
248.0 0.00403 148.69028 246.63460
242.0 0.00413 148.91557 248.16559
284.0 0.00352 149.14099 249.97496
251.0 0.00398 149.36629 252.07149
250.0 0.00400 149.59143 254.46336
226.0 0.00442 149.81660 257.15826
270.0 0.00370 150.04158 260.16382
251.0 0.00398 150.26646 263.48697
278.0 0.00360 150.49107 267.13477
251.0 0.00398 150.71562 271.11417
295.0 0.003390 150.93983 275.43198
270.0 0.00370 151.16391 280.09485
278.0 0.00360 151.38759 285.10861
292.0 0.003425 151.61099 290.47977
285.0 0.00351 151.83414 296.21350
286.0 0.003497 152.05685 302.31403
317.0 0.003155 152.27925 308.78506
315.0 0.003175 152.50113 315.62900
304.0 0.003289 152.72264 322.84650
345.0 0.002899 152.94365 330.43640
334.0 0.002994 153.16418 338.39575
375.0 0.002667 153.38411 346.71884
348.0 0.002874 153.60345 355.39810
352.0 0.002841 153.82234 364.42249
359.0 0.002786 154.04044 373.77917
356.0 0.002809 154.25803 383.45175
390.0 0.002564 154.47479 393.42175
390.0 0.002564 154.69093 403.66861
365.0 0.002740 154.90622 414.16876
439.0 0.002278 155.12077 424.89798
424.0 0.002358 155.33452 435.82947
463.0 0.002160 155.54732 446.93484
439.0 0.002278 155.75937 458.18466
478.0 0.002092 155.97037 469.54675
489.0 0.002045 156.18048 480.98672
486.0 0.002058 156.38957 492.46542
489.0 0.002045 156.59760 503.93890
512.0 0.001953 156.80458 515.35620
525.0 0.001905 157.01038 526.65802
572.0 0.001748 157.21515 537.77478
555.0 0.001802 157.41869 548.62500
508.0 0.001969 157.62102 559.11633
514.0 0.001946 157.82205 569.14459
538.0 0.001859 158.02188 578.59729
562.0 0.001779 158.22023 587.35516
525.0 0.001905 158.41734 595.29901
618.0 0.001618 158.61290 602.31427
533.0 0.001876 158.80705 608.29919
557.0 0.001795 158.99968 613.17114
585.0 0.001709 159.19080 616.87305
642.0 0.001558 159.38036 619.37854
612.0 0.001634 159.56819 620.55865
625.0 0.001600 159.75447 620.72223
640.0 0.001563 159.93892 619.80249
615.0 0.001626 160.12167 617.89209
598.0 0.001672 160.30261 615.10040
661.0 0.001513 160.48164 611.54749
601.0 0.001664 160.65887 607.35620
606.0 0.001650 160.83409 602.64349
663.0 0.001508 161.00739 597.51831
570.0 0.001754 161.17853 592.07495
590.0 0.001695 161.34769 586.39154
577.0 0.001733 161.51466 580.53131
585.0 0.001709 161.67940 574.54150
604.0 0.001656 161.84201 568.45758
558.0 0.001792 162.00229 562.30560
573.0 0.001745 162.16029 556.10742
577.0 0.001733 162.31583 549.88458
560.0 0.001786 162.46896 543.66260
571.0 0.001751 162.61961 537.47430
539.0 0.001855 162.76775 531.36310
540.0 0.001852 162.91321 525.38257
534.0 0.001873 163.05606 519.59747
539.0 0.001855 163.19629 514.08118
530.0 0.001887 163.33365 508.91397
508.0 0.001969 163.46826 504.17929
540.0 0.001852 163.59999 499.96066
548.0 0.001825 163.72884 496.33920
531.0 0.001883 163.85460 493.39014
470.0 0.002128 163.97739 491.18118
518.0 0.001931 164.09706 489.77090
445.0 0.002247 164.21356 489.20743
523.0 0.001912 164.32692 489.52777
511.0 0.001957 164.43692 490.75778
475.0 0.002105 164.54364 492.91135
525.0 0.001905 164.64691 495.99039
535.0 0.001869 164.74678 499.98401
513.0 0.001949 164.84306 504.86786
517.0 0.001934 164.93575 510.60422
538.0 0.001859 165.02484 517.13934
524.0 0.001908 165.11020 524.40320
566.0 0.001767 165.19176 532.30750
529.0 0.001890 165.26950 540.74463
545.0 0.001835 165.34335 549.58673
560.0 0.001786 165.41316 558.68439
549.0 0.001821 165.47897 567.86816
572.0 0.001748 165.54063 576.95062
583.0 0.001715 165.59810 585.72992
567.0 0.001764 165.65138 593.99664
627.0 0.001595 165.70027 601.54187
584.0 0.001712 165.74481 608.16779
581.0 0.001721 165.78485 613.69891
590.0 0.001695 165.82037 617.99219
503.0 0.001988 165.85126 620.94818
590.0 0.001695 165.87749 622.51563
603.0 0.001658 165.89888 622.69458
624.0 0.001603 165.91553 621.53424
570.0 0.001754 165.92723 619.12482
568.0 0.001761 165.93393 615.58984
566.0 0.001767 165.93559 611.07196
589.0 0.001698 165.93208 605.72211
604.0 0.001656 165.92336 599.68713
588.0 0.001701 165.90936 593.10022
539.0 0.001855 165.88994 586.07367
606.0 0.001650 165.86507 578.69403
561.0 0.001783 165.83466 571.02069
559.0 0.001789 165.79854 563.08521
621.0 0.001610 165.75681 554.89551
497.0 0.002012 165.70924 546.43878
571.0 0.001751 165.65584 537.68927
476.0 0.002101 165.59641 528.61407
500.0 0.002000 165.53093 519.18109
496.0 0.002016 165.45937 509.36560
510.0 0.001961 165.38152 499.15662
485.0 0.002062 165.29739 488.56058
505.0 0.001980 165.20679 477.60327
454.0 0.002203 165.10979 466.32965
423.0 0.002364 165.00610 454.80075
460.0 0.002174 164.89578 443.09039
431.0 0.002320 164.77869 431.27969
410.0 0.002439 164.65471 419.45264
406.0 0.002463 164.52379 407.69150
411.0 0.002433 164.38577 396.07318
381.0 0.002625 164.24065 384.66629
395.0 0.002532 164.08821 373.53027
367.0 0.002725 163.92850 362.71402
380.0 0.002632 163.76123 352.25671
319.0 0.003135 163.58653 342.18774
326.0 0.003067 163.40417 332.52814
334.0 0.002994 163.21397 323.29095
349.0 0.002865 163.01599 314.48325
310.0 0.003226 162.81000 306.10626
336.0 0.002976 162.59602 298.15714
287.0 0.003484 162.37373 290.62878
267.0 0.00375 162.14334 283.51202
279.0 0.00358 161.90448 276.79456
295.0 0.003390 161.65714 270.46286
286.0 0.003497 161.40126 264.50192
249.0 0.00402 161.13654 258.89529
274.0 0.00365 160.86313 253.62663
246.0 0.00407 160.58072 248.67860
245.0 0.00408 160.28932 244.03371
229.0 0.00437 159.98865 239.67430
220.0 0.00455 159.67886 235.58324
212.0 0.00472 159.35965 231.74315
227.0 0.00441 159.03085 228.13722
206.0 0.00485 158.69254 224.74930
230.0 0.00435 158.34436 221.56320
232.0 0.00431 157.98647 218.56398
239.0 0.00418 157.61845 215.73676
210.0 0.00476 157.24043 213.06802
235.0 0.00426 156.85208 210.54430
209.0 . . .
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 143.073 57.880 180.00 4.98517
0 1 1 2 o 142.688 57.880 180.00 4.98517
0 1 3 1 o 612.380 621.579 180.00 3.27021
0 1 3 2 o 613.100 621.579 180.00 3.27021
1 1 2 1 o 73248.69 72468.84 180.00 3.26522
1 1 2 2 o 73670.05 72468.84 180.00 3.26522
0 0 4 1 o 51260.13 48529.03 180.00 3.06369
0 0 4 2 o 50542.94 48529.03 180.00 3.06369
0 2 0 1 o 41424.41 41127.66 180.00 2.72855
0 2 0 2 o 40988.47 41127.66 180.00 2.72855
0 2 2 1 o 1252.148 1398.353 180.00 2.49259
0 2 2 2 o 1208.208 1398.353 180.00 2.49259
1 1 4 1 o 3451.910 3707.070 180.00 2.39940
1 1 4 2 o 3423.398 3707.070 180.00 2.39940
2 1 1 1 o 2741.758 2952.633 0.00 2.39349
1 2 1 1 o 959.456 1043.213 180.00 2.39349
2 1 1 2 o 2680.907 2952.633 0.00 2.39349
1 2 1 2 o 935.286 1043.213 180.00 2.39349
0 1 5 1 o 1134.509 949.685 180.00 2.23580
0 1 5 2 o 1095.099 949.685 180.00 2.23580
2 1 3 1 o 26.398 21.757 180.00 2.09507
1 2 3 1 o 2676.277 2375.337 180.00 2.09507
2 1 3 2 o 26.070 21.757 180.00 2.09507
1 2 3 2 o 2655.020 2375.337 180.00 2.09507
0 2 4 1 o 62574.57 60809.20 0.00 2.03760
0 2 4 2 o 61714.25 60809.20 0.00 2.03760
2 2 0 1 o 52896.32 52119.73 180.00 1.92938
2 2 0 2 o 52251.28 52119.73 180.00 1.92938
1 1 6 1 o 44539.71 46603.16 0.00 1.80518
1 1 6 2 o 44244.54 46603.16 0.00 1.80518
2 2 2 1 o 6.072 4.926 180.00 1.84030
2 2 2 2 o 6.041 4.926 180.00 1.84030
0 3 1 1 o 83.782 86.907 180.00 1.79932
0 3 1 2 o 80.334 86.907 180.00 1.79932
1 2 5 1 o 261.073 359.391 0.00 1.72938
2 1 5 1 o 458.933 625.242 0.00 1.72938
1 2 5 2 o 279.152 359.391 0.00 1.72938
2 1 5 2 o 489.515 625.242 0.00 1.72938
0 1 7 1 o 376.750 359.515 180.00 1.66700
0 1 7 2 o 365.107 359.515 180.00 1.66700
0 2 6 1 o 22.978 22.147 0.00 1.63511
0 2 6 2 o 23.256 22.147 0.00 1.63511
0 3 3 1 o 270.491 269.976 180.00 1.66172
1 3 2 1 o 52348.95 52340.23 0.00 1.66107
3 1 2 1 o 33477.734 33472.203 180.00 1.66107
0 3 3 2 o 269.270 269.976 180.00 1.66172
1 3 2 2 o 52085.04 52340.23 0.00 1.66107
3 1 2 2 o 33309.813 33472.203 180.00 1.66107
2 2 4 1 o 43043.75 41338.81 0.00 1.63261
2 2 4 2 o 43542.54 41338.81 0.00 1.63261
0 0 8 1 o 26105.764 25393.553 0.00 1.53185
0 0 8 2 o 25553.234 25393.553 0.00 1.53185
3 1 4 1 o 5.548 6.335 0.00 1.50357
1 3 4 1 o 1.486 1.697 180.00 1.50357
3 1 4 2 o 5.618 6.335 0.00 1.50357
1 3 4 2 o 1.505 1.697 180.00 1.50357
1 1 8 2 o 468.359 688.323 180.00 1.42376
2 3 1 1 o 881.372 1020.035 0.00 1.50212
3 2 1 1 o 328.803 370.903 0.00 1.50212
3 2 1 2 o 337.090 370.903 0.00 1.50212
2 3 1 2 o 908.665 1020.035 0.00 1.50212
1 1 8 1 o 455.532 688.323 180.00 1.42376
0 3 5 1 o 320.215 401.248 180.00 1.46070
0 3 5 2 o 329.803 401.248 180.00 1.46070
1 2 7 1 o 15.184 29.997 180.00 1.42252
2 1 7 1 o 424.601 672.189 0.00 1.42252
1 2 7 2 o 16.507 29.997 180.00 1.42252
2 1 7 2 o 446.699 672.189 0.00 1.42252
2 2 6 1 o 0.071 0.094 0.00 1.40255
2 2 6 2 o 0.075 0.094 0.00 1.40255
2 3 3 1 o -0.036 0.312 180.00 1.41924
3 2 3 1 o 595.898 903.299 0.00 1.41924
3 2 3 2 o 639.746 903.299 0.00 1.41924
2 3 3 2 o 0.013 0.312 180.00 1.41924
0 1 9 1 o 66.297 62.190 180.00 1.32114
0 1 9 2 o 65.988 62.190 180.00 1.32114
0 2 8 1 o 38944.31 37689.26 180.00 1.33574
0 2 8 2 o 39316.44 37689.26 180.00 1.33574
0 4 0 2 o 33320.500 32793.980 0.00 1.36428
0 4 0 1 o 33199.402 32793.980 0.00 1.36428
3 1 6 1 o 44818.16 42896.91 0.00 1.31818
1 3 6 1 o 22804.207 21835.289 180.00 1.31818
1 3 6 2 o 22912.949 21835.289 180.00 1.31818
3 1 6 2 o 45033.68 42896.91 0.00 1.31818
0 4 2 1 o 1447.524 1378.381 180.00 1.33167
0 4 2 2 o 1474.090 1378.381 180.00 1.33167
1 4 1 1 o 6.874 6.191 0.00 1.31589
4 1 1 1 o 43.416 40.548 180.00 1.31589
4 1 1 2 o 43.527 40.548 180.00 1.31589
1 4 1 2 o 6.901 6.191 0.00 1.31589
2 3 5 1 o 317.794 345.235 0.00 1.28778
3 2 5 1 o 142.087 153.634 180.00 1.28778
2 3 5 2 o 308.939 345.235 0.00 1.28778
3 2 5 2 o 138.361 153.634 180.00 1.28778
0 3 7 1 o 238.720 226.976 180.00 1.26139
0 3 7 2 o 239.959 226.976 180.00 1.26139
4 1 3 1 o 89.264 83.981 180.00 1.25910
1 4 3 1 o 200.929 189.823 180.00 1.25910
0 4 4 1 o 28952.354 28348.521 180.00 1.24629
1 4 3 2 o 201.705 189.823 180.00 1.25910
4 1 3 2 o 89.633 83.981 180.00 1.25910
3 3 2 2 o 30697.133 29169.211 0.00 1.25882
0 4 4 2 o 28744.914 28348.521 180.00 1.24629
3 3 2 1 o 30616.031 29169.211 0.00 1.25882
1 2 9 1 o 490.324 500.514 0.00 1.18908
2 1 9 1 o 102.492 105.336 180.00 1.18908
2 2 8 2 o 26026.924 26099.867 180.00 1.19970
2 1 9 2 o 97.525 105.336 180.00 1.18908
1 2 9 2 o 472.533 500.514 0.00 1.18908
2 2 8 1 o 25595.975 26099.867 180.00 1.19970
1 1 10 1 o 23467.301 25350.775 180.00 1.16799
1 1 10 2 o 24001.273 25350.775 180.00 1.16799
2 4 0 1 o 33960.977 34250.070 0.00 1.22025
4 2 0 1 o 32936.988 33217.211 180.00 1.22025
4 2 0 2 o 32712.828 33217.211 180.00 1.22025
2 4 0 2 o 33729.816 34250.070 0.00 1.22025
2 4 2 1 o 233.253 233.313 0.00 1.19675
4 2 2 1 o 317.477 317.559 0.00 1.19675
2 4 2 2 o 236.672 233.313 0.00 1.19675
4 2 2 2 o 322.131 317.559 0.00 1.19675
3 3 4 1 o 449.938 484.828 180.00 1.18597
3 3 4 2 o 444.013 484.828 180.00 1.18597
1 4 5 1 o 151.852 158.051 0.00 1.16459
4 1 5 1 o 117.599 122.292 180.00 1.16459
3 1 8 1 o 2.274 1.775 0.00 1.14561
1 3 8 1 o 0.609 0.475 180.00 1.14561
0 2 10 1 o 277.387 240.735 0.00 1.11790
4 1 5 2 o 115.837 122.292 180.00 1.16459
1 4 5 2 o 149.524 158.051 0.00 1.16459
3 1 8 2 o 2.204 1.775 0.00 1.14561
1 3 8 2 o 0.590 0.475 180.00 1.14561
0 2 10 2 o 290.554 240.735 0.00 1.11790
3 2 7 1 o 14.257 12.244 0.00 1.14496
2 3 7 1 o 491.516 390.569 0.00 1.14496
0 1 11 1 o -0.015 0.030 180.00 1.09155
3 2 7 2 o 13.849 12.244 0.00 1.14496
2 3 7 2 o 471.077 390.569 0.00 1.14496
0 1 11 2 o -0.038 0.030 180.00 1.09155
0 4 6 1 o 35.181 33.107 0.00 1.13447
0 4 6 2 o 35.160 33.107 0.00 1.13447
4 2 4 1 o 23304.719 22131.588 0.00 1.13364
2 4 4 1 o 22991.783 21834.639 180.00 1.13364
4 2 4 2 o 23547.264 22131.588 0.00 1.13364
2 4 4 2 o 23230.990 21834.639 180.00 1.13364
0 3 9 2 o 25.758 26.418 180.00 1.09007
0 3 9 1 o 25.843 26.418 180.00 1.09007
3 3 6 1 o 20852.246 21732.115 180.00 1.08841
3 3 6 2 o 21116.266 21732.115 180.00 1.08841
0 0 12 1 o 27434.955 27899.475 180.00 1.02123
0 0 12 2 o 27651.496 27899.475 180.00 1.02123
0 5 1 1 o 0.867 0.894 0.00 1.08712
4 3 1 1 o 17.072 17.500 180.00 1.08712
3 4 1 1 o 0.079 0.121 180.00 1.08712
2 2 10 1 o 1.275 1.228 0.00 1.03445
4 3 1 2 o 17.219 17.500 180.00 1.08712
3 4 1 2 o 0.093 0.121 180.00 1.08712
0 5 1 2 o 0.875 0.894 0.00 1.08712
2 2 10 2 o 1.286 1.228 0.00 1.03445
2 1 11 1 o 198.546 187.292 0.00 1.01347
1 2 11 1 o 248.138 230.211 0.00 1.01347
1 4 7 1 o 84.688 81.985 180.00 1.05578
4 1 7 1 o 83.696 81.028 180.00 1.05578
1 2 11 2 o 250.487 230.211 0.00 1.01347
2 1 11 2 o 200.020 187.292 0.00 1.01347
4 1 7 2 o 83.026 81.028 180.00 1.05578
1 4 7 2 o 84.009 81.985 180.00 1.05578
4 2 6 1 o 8.518 8.224 180.00 1.04753
2 4 6 1 o 6.258 6.042 180.00 1.04753
4 2 6 2 o 8.293 8.224 180.00 1.04753
2 4 6 2 o 6.093 6.042 180.00 1.04753
0 5 3 2 o 61.078 59.654 0.00 1.05443
1 1 12 1 o 43.617 43.723 0.00 0.98724
1 1 12 2 o 43.330 43.723 0.00 0.98724
3 4 3 1 o 96.079 93.680 0.00 1.05443
0 5 3 1 o 61.131 59.654 0.00 1.05443
4 3 3 1 o 77.190 75.305 180.00 1.05443
1 5 2 1 o 17871.521 17361.461 180.00 1.05427
5 1 2 1 o 25504.469 24772.318 180.00 1.05427
4 3 3 2 o 77.127 75.305 180.00 1.05443
3 4 3 2 o 95.998 93.680 0.00 1.05443
1 5 2 2 o 17873.873 17361.461 180.00 1.05427
5 1 2 2 o 25507.871 24772.318 180.00 1.05427
3 1 10 1 o 16868.139 17232.574 180.00 0.99917
1 3 10 1 o 19362.414 19781.789 0.00 0.99917
3 2 9 1 o 356.157 326.085 180.00 1.01228
2 3 9 1 o 42.516 40.039 180.00 1.01228
0 4 8 1 o 18966.629 19325.209 0.00 1.01880
3 1 10 2 o 17255.316 17232.574 180.00 0.99917
1 3 10 2 o 19807.959 19781.789 0.00 0.99917
2 3 9 2 o 42.289 40.039 180.00 1.01228
3 2 9 2 o 353.396 326.085 180.00 1.01228
0 4 8 2 o 19734.541 19325.209 0.00 1.01880
0 2 12 1 o 13496.646 13572.963 0.00 0.95644
0 2 12 2 o 13600.580 13572.963 0.00 0.95644
1 5 4 1 o 4.281 3.966 0.00 1.01035
5 1 4 1 o 0.002 0.002 180.00 1.01035
1 5 4 2 o 4.281 3.966 0.00 1.01035
5 1 4 2 o 0.002 0.002 180.00 1.01035
2 5 1 1 o 130.992 123.150 0.00 1.00991
5 2 1 1 o 296.093 273.064 180.00 1.00991
3 3 8 1 o 170.120 171.043 180.00 0.98505
0 5 5 1 o 72.688 73.568 0.00 0.99703
4 3 5 1 o 135.304 136.964 180.00 0.99703
3 4 5 1 o 97.703 98.936 180.00 0.99703
2 5 1 2 o 131.975 123.150 0.00 1.00991
5 2 1 2 o 298.981 273.064 180.00 1.00991
3 3 8 2 o 166.668 171.043 180.00 0.98505
4 3 5 2 o 143.843 136.964 180.00 0.99703
3 4 5 2 o 104.041 98.936 180.00 0.99703
0 5 5 2 o 77.415 73.568 0.00 0.99703
0 3 11 1 o 0.014 0.000 180.00 0.95005
0 3 11 2 o -0.007 0.000 180.00 0.95005
2 5 3 1 o 225.559 231.134 180.00 0.98355
5 2 3 1 o 3.278 3.309 180.00 0.98355
5 2 3 2 o 3.238 3.309 180.00 0.98355
2 5 3 2 o 218.355 231.134 180.00 0.98355
1 4 9 1 o 44.056 43.966 0.00 0.94907
4 1 9 1 o 11.972 11.941 180.00 0.94907
4 2 8 1 o 14727.818 14777.961 180.00 0.95444
2 4 8 1 o 14417.589 14466.650 0.00 0.95444
1 4 9 2 o 43.595 43.966 0.00 0.94907
4 1 9 2 o 11.814 11.941 180.00 0.94907
2 4 8 2 o 14711.231 14466.650 0.00 0.95444
4 2 8 2 o 15027.904 14777.961 180.00 0.95444
1 5 6 1 o 21402.402 21610.256 0.00 0.94797
5 1 6 1 o 11582.433 11693.660 0.00 0.94797
4 4 0 2 o 11348.535 10908.133 0.00 0.96469
1 5 6 2 o 21616.115 21610.256 0.00 0.94797
5 1 6 2 o 11696.797 11693.660 0.00 0.94797
4 4 0 1 o 11627.345 10908.133 0.00 0.96469
4 4 2 1 o 0.034 0.033 0.00 0.95295
4 4 2 2 o 0.034 0.033 0.00 0.95295