#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:07:18 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1190 $
#$URL: svn://localhost/testcod/cif/4/10/00/4100000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100000
loop_
_publ_author_name
'Tian, Di'
'Winter, Stephen M.'
'Mailman, Aaron'
'Wong, Joanne W. L.'
'Yong, Wenjun'
'Yamaguchi, Hiroshi'
'Jia, Yating'
'Tse, John S.'
'Desgreniers, Serge'
'Secco, Richard A.'
'Julian, Stephen R.'
'Jin, Changqing'
'Mito, Masaki'
'Ohishi, Yasuo'
'Oakley, Richard T.'
_publ_section_title
;
 The Metallic State in Neutral Radical Conductors: Dimensionality,
 Pressure and Multiple Orbital Effects
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14136
_journal_page_last               14148
_journal_paper_doi               10.1021/jacs.5b08254
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C6 F N2 O S4'
_chemical_formula_sum            'C6 F N2 O S4'
_chemical_formula_weight         263.32
_chemical_name_common            FBBO
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2015-03-11T14:28
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-11T14:28  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                   6.20057(7)
_cell_length_b                   7.8636(5)
_cell_length_c                   15.7606(20)
_cell_measurement_temperature    293(2)
_cell_volume                     768.47(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'SPring-8 BL10XU'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41244
_diffrn_source                   synchrotron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     'SPring-8 PXRD for 2 (R = F) at 1.0 GPa'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        28.23
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2724
_pd_phase_name
'from C:/GSAS/MyWork/FBBO/003/FBBO_RT_003b_flat_shift.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.22955
_pd_proc_2theta_range_min        0.99954
_pd_proc_info_datetime           2015-03-11T14:28:49
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    20221.8     2:    9733.70     3:   -1095.36     4:   -136.407    
      5:  -0.379375     6:   -1.47776     7:   -74.0659     8:   -36.8474    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   = 1160.600 #2(GV)   = -133.174 #3(GW)   =    5.971
 #4(LX)   =    0.000 #5(LY)   =   18.840 #6(trns) =   -0.268
 #7(asym) =  -0.0397 #8(shft) =  -0.0594 #9(GP)   =    0.000
 #10(stec)=    26.04 #11(ptec)=     1.03 #12(sfec)=     0.00
 #13(L11) =    0.002 #14(L22) =    0.000 #15(L33) =    0.001
 #16(L12) =   -0.002 #17(L13) =    0.002 #18(L23) =   -0.001
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0046
_pd_proc_ls_prof_wR_expected     0.0069
_pd_proc_ls_prof_wR_factor       0.0064
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.93
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.13293
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.320
_reflns_d_resolution_low         4.869
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             104
_cod_data_source_file            ja5b08254_si_001.cif
_cod_data_source_block           2(R=F)_at_1.0_GPa
_cod_original_cell_volume        768.47(8)
_cod_database_code               4100000
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z
3 +x,-y,+z+1/2
4 -x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z
103 +x+1/2,-y+1/2,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
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
S S1 0.0 1.12789 0.90196 1.0 Uiso 0.00032 4
S S4 0.0 0.50347 0.54644 1.0 Uiso 0.00032 4
F F1 0.0 0.52025 0.85034 1.0 Uiso 0.00032 4
O O1 0.0 1.04418 0.62383 1.0 Uiso 0.00032 4
N N1 0.0 1.10962 0.79887 1.0 Uiso 0.00032 4
N N2 0.0 0.70576 0.56719 1.0 Uiso 0.00032 4
C C6 0.0 0.9549 0.76834 1.0 Uiso 0.00032 4
C C3 0.0 0.61382 0.70997 1.0 Uiso 0.00032 4
C C4 0.0 0.65155 0.79556 1.0 Uiso 0.00032 4
C C2 0.0 0.74512 0.64906 1.0 Uiso 0.00032 4
C C5 0.0 0.81513 0.82625 1.0 Uiso 0.00032 4
S S2 0.0 0.86831 0.93342 1.0 Uiso 0.00032 4
S S3 0.0 0.40732 0.67101 1.0 Uiso 0.00032 4
C C1 0.0 0.92843 0.67457 1.0 Uiso 0.00032 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
S 16.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
F 4.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 International_Tables_Vol_C
O 4.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 24.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 S2 98.5999(26) 1_555 . 1_555 N
N2 S4 S3 99.445(4) 1_555 . 1_555 N
S1 N1 C6 116.6314(21) 1_555 . 1_555 N
S4 N2 C2 115.10610(20) 1_555 . 1_555 N
N1 C6 C5 118.715(7) 1_555 . 1_555 N
N1 C6 C1 119.5952(17) 1_555 . 1_555 N
C5 C6 C1 121.689(5) 1_555 . 1_555 N
C4 C3 C2 120.511(6) 1_555 . 1_555 N
C4 C3 S3 123.1179(10) 1_555 . 1_555 N
C2 C3 S3 116.371(7) 1_555 . 1_555 N
F1 C4 C3 117.498(6) 1_555 . 1_555 N
F1 C4 C5 119.490(7) 1_555 . 1_555 N
C3 C4 C5 123.0119(10) 1_555 . 1_555 N
N2 C2 C3 119.427(6) 1_555 . 1_555 N
N2 C2 C1 119.07350(30) 1_555 . 1_555 N
C3 C2 C1 121.499(6) 1_555 . 1_555 N
C6 C5 C4 119.686(7) 1_555 . 1_555 N
C6 C5 S2 115.801(6) 1_555 . 1_555 N
C4 C5 S2 124.5135(8) 1_555 . 1_555 N
S1 S2 C5 90.253(4) 1_555 . 1_555 N
S4 S3 C3 89.651(5) 1_555 . 1_555 N
O1 C1 C6 123.285(5) 1_555 . 1_555 N
O1 C1 C2 123.113(6) 1_555 . 1_555 N
C6 C1 C2 113.6018(10) 1_555 . 1_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.63110(21) . 1_555 N
S1 C6 2.50708(23) . 1_555 N
S1 S2 2.10059(14) . 1_555 N
S4 N2 1.62400(11) . 1_555 N
S4 C2 2.49534(17) . 1_555 N
S4 S3 2.10385(24) . 1_555 N
F1 C3 2.33147(27) . 1_555 N
F1 C4 1.34590(9) . 1_555 N
F1 C5 2.34970(16) . 1_555 N
O1 C1 1.21161(8) . 1_555 N
N1 S1 1.63110(21) . 1_555 N
N1 C6 1.30835(8) . 1_555 N
N2 S4 1.62400(11) . 1_555 N
N2 C2 1.32692(16) . 1_555 N
C6 S1 2.50708(23) . 1_555 N
C6 N1 1.30835(8) . 1_555 N
C6 C5 1.42865(9) . 1_555 N
C6 C1 1.49246(19) . 1_555 N
C3 F1 2.33147(27) . 1_555 N
C3 C4 1.38119(17) . 1_555 N
C3 C2 1.40982(10) . 1_555 N
C3 S3 1.73605(11) . 1_555 N
C4 F1 1.34590(9) . 1_555 N
C4 C3 1.38119(17) . 1_555 N
C4 C5 1.37426(8) . 1_555 N
C2 S4 2.49534(17) . 1_555 N
C2 N2 1.32692(16) . 1_555 N
C2 C3 1.40982(10) . 1_555 N
C2 C1 1.49650(10) . 1_555 N
C5 F1 2.34970(16) . 1_555 N
C5 C6 1.42865(9) . 1_555 N
C5 C4 1.37426(8) . 1_555 N
C5 S2 1.74006(21) . 1_555 N
S2 S1 2.10059(14) . 1_555 N
S2 C5 1.74006(21) . 1_555 N
S3 S4 2.10385(24) . 1_555 N
S3 C3 1.73605(11) . 1_555 N
C1 O1 1.21161(8) . 1_555 N
C1 C6 1.49246(19) . 1_555 N
C1 C2 1.49650(10) . 1_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
0.0 0.0 5762.72119 .
0.0 0.0 5752.38574 .
0.0 0.0 5742.37158 .
0.0 0.0 5732.67334 .
0.0 0.0 5723.29150 .
0.0 0.0 5714.22266 .
0.0 0.0 5705.46436 .
0.0 0.0 5697.01318 .
0.0 0.0 5688.86768 .
0.0 0.0 5681.02490 .
0.0 0.0 5673.48242 .
0.0 0.0 5666.23682 .
0.0 0.0 5659.28809 .
0.0 0.0 5652.63232 .
0.0 0.0 5646.26758 .
0.0 0.0 5640.19092 .
0.0 0.0 5634.40039 .
0.0 0.0 5628.89355 .
0.0 0.0 5623.66650 .
0.0 0.0 5618.72021 .
0.0 0.0 5614.05029 .
0.0 0.0 5609.65527 .
0.0 0.0 5605.53174 .
0.0 0.0 5601.67871 .
0.0 0.0 5598.09326 .
0.0 0.0 5594.77295 .
0.0 0.0 5591.71436 .
0.0 0.0 5588.91797 .
0.0 0.0 5586.38037 .
0.0 0.0 5584.09961 .
0.0 0.0 5582.07373 .
0.0 0.0 5580.29883 .
0.0 0.0 5578.77490 .
0.0 0.0 5577.49805 .
0.0 0.0 5576.46680 .
0.0 0.0 5575.67969 .
0.0 0.0 5575.13525 .
0.0 0.0 5574.82910 .
0.0 0.0 5574.76123 .
0.0 0.0 5574.92822 .
0.0 0.0 5575.32910 .
0.0 0.0 5575.95947 .
0.0 0.0 5576.82031 .
0.0 0.0 5577.90918 .
0.0 0.0 5579.22266 .
0.0 0.0 5580.75928 .
0.0 0.0 5582.51807 .
0.0 0.0 5584.49561 .
0.0 0.0 5586.69043 .
0.0 0.0 5589.09961 .
0.0 0.0 5591.72314 .
0.0 0.0 5594.55908 .
0.0 0.0 5597.60449 .
0.0 0.0 5600.85742 .
0.0 0.0 5604.31689 .
0.0 0.0 5607.97949 .
0.0 0.0 5611.84375 .
0.0 0.0 5615.90918 .
0.0 0.0 5620.17334 .
0.0 0.0 5624.63428 .
0.0 0.0 5629.29004 .
0.0 0.0 5634.13867 .
0.0 0.0 5639.17920 .
0.0 0.0 5644.40869 .
0.0 0.0 5649.82471 .
0.0 0.0 5655.42822 .
0.0 0.0 5661.21582 .
0.0 0.0 5667.18604 .
0.0 0.0 5673.33740 .
0.0 0.0 5679.66699 .
0.0 0.0 5686.17480 .
0.0 0.0 5692.85791 .
0.0 0.0 5699.71387 .
0.0 0.0 5706.74365 .
0.0 0.0 5713.94385 .
0.0 0.0 5721.31299 .
0.0 0.0 5728.85010 .
0.0 0.0 5736.55273 .
3160.0 0.0 5744.41943 .
3185.0 0.0 5752.44727 .
3213.0 0.0 5760.63770 .
3245.0 0.0 5768.98730 .
3292.0 0.0 5777.49512 .
3339.0 0.0 5786.15869 .
3387.0 0.0 5794.97705 .
3407.0 0.0 5803.94922 .
3440.0 0.0 5813.07227 .
3480.0 0.0 5822.34619 .
3516.0 0.0 5831.76660 .
3562.0 0.0 5841.33594 .
3584.0 0.0 5851.05078 .
3640.0 0.0 5860.90967 .
3677.0 0.0 5870.91113 .
3726.0 0.0 5881.05420 .
3773.0 0.0 5891.33643 .
3801.0 0.0 5901.75781 .
3840.0 0.0 5912.31396 .
3879.0 0.0 5923.00684 .
3911.0 0.0 5933.83447 .
3958.0 0.0 5944.79395 .
4001.0 0.0 5955.88525 .
4045.0 0.0 5967.10645 .
4084.0 0.0 5978.45557 .
4106.0 0.0 5989.93115 .
4155.0 0.0 6001.53320 .
4197.0 0.0 6013.25977 .
4250.0 0.0 6025.10986 .
4281.0 0.0 6037.08154 .
4333.0 0.0 6049.17383 .
4374.0 0.0 6061.38477 .
4419.0 0.0 6073.71240 .
4465.0 0.0 6086.15820 .
4513.0 0.0 6098.71875 .
4550.0 0.0 6111.39355 .
4592.0 0.0 6124.18066 .
4626.0 0.0 6137.08008 .
4663.0 0.0 6150.08936 .
4710.0 0.0 6163.20752 .
4752.0 0.0 6176.43311 .
4805.0 0.0 6189.76416 .
4844.0 0.0 6203.20215 .
4891.0 0.0 6216.74365 .
4929.0 0.0 6230.38867 .
4968.0 0.0 6244.13525 .
5012.0 0.0 6257.98242 .
5063.0 0.0 6271.92871 .
5124.0 0.0 6285.97217 .
5170.0 0.0 6300.11377 .
5195.0 0.0 6314.35156 .
5241.0 0.0 6328.68408 .
5285.0 0.0 6343.11035 .
5336.0 0.0 6357.62939 .
5397.0 0.0 6372.23975 .
5425.0 0.0 6386.93896 .
5465.0 0.0 6401.72852 .
5512.0 0.0 6416.60645 .
5574.0 0.0 6431.57178 .
5622.0 0.0 6446.62305 .
5675.0 0.0 6461.75928 .
5728.0 0.0 6476.97900 .
5752.0 0.0 6492.28223 .
5795.0 0.0 6507.66699 .
5839.0 0.0 6523.13135 .
5873.0 0.0 6538.67676 .
5934.0 0.0 6554.30078 .
5966.0 0.0 6570.00244 .
6003.0 0.0 6585.78125 .
6041.0 0.0 6601.63574 .
6090.0 0.0 6617.56494 .
6143.0 0.0 6633.56689 .
6189.0 0.0 6649.64258 .
6237.0 0.0 6665.79053 .
6267.0 0.0 6682.00928 .
6301.0 0.0 6698.29785 .
6345.0 0.0 6714.65625 .
6371.0 0.0 6731.08203 .
6403.0 0.0 6747.57373 .
6468.0 0.0 6764.13330 .
6502.0 0.0 6780.75781 .
6519.0 0.0 6797.44727 .
6553.0 0.0 6814.20020 .
6569.0 0.0 6831.01563 .
6610.0 0.0 6847.89307 .
6636.0 0.0 6864.83154 .
6683.0 0.0 6881.83008 .
6726.0 0.0 6898.88623 .
6744.0 0.0 6916.00244 .
6759.0 0.0 6933.17627 .
6774.0 0.0 6950.40674 .
6791.0 0.0 6967.69238 .
6819.0 0.0 6985.03418 .
6848.0 0.0 7002.42920 .
6886.0 0.0 7019.87842 .
6917.0 0.0 7037.37842 .
6943.0 0.0 7054.93164 .
6963.0 0.0 7072.53564 .
6971.0 0.0 7090.19043 .
7003.0 0.0 7107.89404 .
7038.0 0.0 7125.64697 .
7059.0 0.0 7143.44727 .
7085.0 0.0 7161.29395 .
7121.0 0.0 7179.18799 .
7153.0 0.0 7197.12793 .
7159.0 0.0 7215.11279 .
7158.0 0.0 7233.14160 .
7185.0 0.0 7251.21387 .
7207.0 0.0 7269.32910 .
7221.0 0.0 7287.48486 .
7252.0 0.0 7305.68506 .
7279.0 0.0 7323.92285 .
7298.0 0.0 7342.20215 .
7334.0 0.0 7360.52051 .
7350.0 0.0 7378.87744 .
7393.0 0.0 7397.27246 .
7403.0 0.0 7415.70459 .
7444.0 0.0 7434.17334 .
7504.0 0.0 7452.67627 .
7635.0 0.0 7471.21582 .
7820.0 0.0 7489.79053 .
7970.0 0.0 7508.39893 .
8030.0 0.0 7527.04053 .
7961.0 0.0 7545.71484 .
7794.0 0.0 7564.42139 .
7696.0 0.0 7583.15820 .
7656.0 0.0 7601.92676 .
7653.0 0.0 7620.72559 .
7670.0 0.0 7639.55420 .
7682.0 0.0 7658.41211 .
7702.0 0.0 7677.29834 .
7716.0 0.0 7696.21240 .
7752.0 0.0 7715.15234 .
7765.0 0.0 7734.12012 .
7775.0 0.0 7753.11426 .
7803.0 0.0 7772.13428 .
7822.0 0.0 7791.17871 .
7842.0 0.0 7810.24805 .
7857.0 0.0 7829.34131 .
7861.0 0.0 7848.45801 .
7886.0 0.0 7867.59766 .
7910.0 0.0 7886.75781 .
7937.0 0.0 7905.94141 .
7975.0 0.0 7925.14600 .
7994.0 0.0 7944.37158 .
8010.0 0.0 7963.61768 .
8031.0 0.0 7982.88330 .
8035.0 0.0 8002.16846 .
8054.0 0.0 8021.47070 .
8074.0 0.0 8040.79248 .
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13150.0 . . .
13101.0 . . .
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12962.0 . . .
12971.0 . . .
12920.0 . . .
12834.0 . . .
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12815.0 . . .
12722.0 . . .
12662.0 . . .
12634.0 . . .
12630.0 . . .
12496.0 . . .
12455.0 . . .
12450.0 . . .
12445.0 . . .
12302.0 . . .
12268.0 . . .
12283.0 . . .
12252.0 . . .
12086.0 . . .
12040.0 . . .
12045.0 . . .
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11823.0 . . .
11807.0 . . .
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11651.0 . . .
11619.0 . . .
11660.0 . . .
11612.0 . . .
11458.0 . . .
11423.0 . . .
11440.0 . . .
11319.0 . . .
11214.0 . . .
11164.0 . . .
11182.0 . . .
11074.0 . . .
10992.0 . . .
10971.0 . . .
10965.0 . . .
10850.0 . . .
10799.0 . . .
10848.0 . . .
10828.0 . . .
10689.0 . . .
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10735.0 . . .
10736.0 . . .
10634.0 . . .
10630.0 . . .
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10434.0 . . .
10460.0 . . .
10537.0 . . .
10427.0 . . .
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10220.0 . . .
10222.0 . . .
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10284.0 . . .
10129.0 . . .
10129.0 . . .
10176.0 . . .
10103.0 . . .
10012.0 . . .
9999.0 . . .
10048.0 . . .
9937.0 . . .
9897.0 . . .
9966.0 . . .
9952.0 . . .
9788.0 . . .
9768.0 . . .
9830.0 . . .
9834.0 . . .
9673.0 . . .
9645.0 . . .
9759.0 . . .
9676.0 . . .
9535.0 . . .
9558.0 . . .
9663.0 . . .
9473.0 . . .
9441.0 . . .
9520.0 . . .
9489.0 . . .
9291.0 . . .
9340.0 . . .
9470.0 . . .
9354.0 . . .
9223.0 . . .
9269.0 . . .
9347.0 . . .
9115.0 . . .
9111.0 . . .
9213.0 . . .
9143.0 . . .
8991.0 . . .
9015.0 . . .
9061.0 . . .
8911.0 . . .
8891.0 . . .
8965.0 . . .
8975.0 . . .
8824.0 . . .
8859.0 . . .
8880.0 . . .
8781.0 . . .
8719.0 . . .
8724.0 . . .
8723.0 . . .
8613.0 . . .
8583.0 . . .
8625.0 . . .
8586.0 . . .
8481.0 . . .
8512.0 . . .
8521.0 . . .
8431.0 . . .
8386.0 . . .
8419.0 . . .
8440.0 . . .
8333.0 . . .
8317.0 . . .
8355.0 . . .
8320.0 . . .
8182.0 . . .
8196.0 . . .
8258.0 . . .
8112.0 . . .
8120.0 . . .
8087.0 . . .
8077.0 . . .
7981.0 . . .
7991.0 . . .
8036.0 . . .
7953.0 . . .
7928.0 . . .
7875.0 . . .
7890.0 . . .
7810.0 . . .
7796.0 . . .
7796.0 . . .
7743.0 . . .
7707.0 . . .
7668.0 . . .
7607.0 . . .
7560.0 . . .
7567.0 . . .
7521.0 . . .
7491.0 . . .
7386.0 . . .
7388.0 . . .
7363.0 . . .
7322.0 . . .
7353.0 . . .
7308.0 . . .
7304.0 . . .
7242.0 . . .
7233.0 . . .
7250.0 . . .
7186.0 . . .
7116.0 . . .
7045.0 . . .
6992.0 . . .
6973.0 . . .
6958.0 . . .
6910.0 . . .
6905.0 . . .
6882.0 . . .
6896.0 . . .
6815.0 . . .
6744.0 . . .
6753.0 . . .
6721.0 . . .
6673.0 . . .
6638.0 . . .
6615.0 . . .
6647.0 . . .
6629.0 . . .
6558.0 . . .
6473.0 . . .
6403.0 . . .
6406.0 . . .
6344.0 . . .
6276.0 . . .
6287.0 . . .
6275.0 . . .
6228.0 . . .
6167.0 . . .
6044.0 . . .
6090.0 . . .
6074.0 . . .
6021.0 . . .
5974.0 . . .
5832.0 . . .
5846.0 . . .
5813.0 . . .
5783.0 . . .
5765.0 . . .
5657.0 . . .
5574.0 . . .
5559.0 . . .
5465.0 . . .
5396.0 . . .
5360.0 . . .
5338.0 . . .
5351.0 . . .
5247.0 . . .
5048.0 . . .
5154.0 . . .
5050.0 . . .
4927.0 . . .
4865.0 . . .
4652.0 . . .
4594.0 . . .
4447.0 . . .
4127.0 . . .
4029.0 . . .
3733.0 . . .
3310.0 . . .
3208.0 . . .
2697.0 . . .
2301.0 . . .
2316.0 . . .
4858.0 . . .
5951.0 . . .
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
1 1 1 o 1908.263 1146.266 171.29 4.65205 10.16
1 1 0 o 14.218 0.812 180.00 4.86899 0.04
0 0 4 o 10824.862 8439.658 -165.17 3.94015 8.00
1 1 2 o 8227.507 7471.300 -91.72 4.14212 35.92
0 2 0 o 10744.978 9804.808 0.00 3.93180 11.33
0 2 1 o 401.862 136.684 25.78 3.81488 0.61
1 1 3 o 476.849 120.487 138.26 3.57111 1.60
0 2 2 o 2332.275 950.322 94.70 3.51820 4.21
0 2 3 o 9686.453 8155.640 -86.12 3.14784 12.87
1 1 4 o 6259.410 5374.566 -113.88 3.06290 11.67
2 0 0 o 159771.08 152729.02 0.00 3.10029 100.00
2 0 2 o 521.531 255.642 -168.26 2.88504 1.65
0 2 4 o 1210.462 565.005 96.83 2.78315 1.25
0 0 6 o 530.000 300.211 83.89 2.62677 0.17
1 1 5 o 5133.505 2981.643 -141.32 2.64603 5.48
0 2 5 o 1179.867 955.331 76.96 2.45935 0.96
2 0 4 o 6761.008 5886.283 -163.98 2.43647 4.78
1 1 6 o 19018.693 18890.139 -127.70 2.31180 16.96
2 2 0 o 7273.014 6858.948 0.00 2.43449 4.62
1 3 0 o 7713.580 7497.645 180.00 2.41434 4.25
2 2 1 o 89.486 74.741 32.98 2.40596 0.12
1 3 1 o 4144.185 3599.620 -42.98 2.38650 5.22
2 2 2 o 499.568 660.999 91.88 2.32603 0.67
1 3 2 o 14341.123 14499.657 125.97 2.30842 19.48
0 2 6 o 3466.035 2340.092 60.54 2.18417 2.02
2 2 3 o 6682.187 5773.979 -85.64 2.20885 8.15
1 3 3 o 1847.350 1649.663 38.99 2.19376 2.22
1 1 7 o 4964.403 1431.783 -171.34 2.04360 4.37
2 2 4 o 2993.061 483.193 98.65 2.07106 3.27
1 3 4 o 2689.524 739.710 -13.23 2.05860 2.49
0 0 8 o 26993.662 21695.156 134.60 1.97008 5.00
2 0 6 o 697.277 304.104 91.28 2.00414 2.29
0 2 7 o 8285.723 7428.968 156.27 1.95384 3.51
3 1 0 o 46.836 24.979 180.00 1.99896 0.01
2 2 5 o 685.962 651.465 78.44 1.92674 0.68
1 3 5 o 3705.353 3649.158 177.28 1.91670 2.33
3 1 1 o 376.234 235.409 176.27 1.98307 0.10
3 1 2 o 4075.144 3937.365 -89.11 1.93759 3.17
0 4 0 o 2589.200 2675.889 180.00 1.96590 0.68
0 4 1 o 1201.886 1178.055 120.20 1.95078 0.54
0 4 2 o 6283.087 6216.906 68.67 1.90744 2.39
1 1 8 o 1891.203 1758.725 30.48 1.82625 1.61
3 1 3 o 112.774 72.178 135.50 1.86829 0.13
0 4 3 o 1887.536 1837.476 -63.65 1.84121 0.80
0 2 8 o 555.716 468.664 86.66 1.76134 0.19
2 2 6 o 1839.840 1916.774 60.92 1.78556 1.55
3 1 4 o 3128.852 3196.218 -113.19 1.78267 2.24
1 3 6 o 3272.218 3061.844 -65.20 1.77756 1.47
0 4 4 o 17427.621 14856.861 81.79 1.75910 7.88
2 0 8 o 21064.643 17833.201 134.28 1.66276 7.30
3 1 5 o 5471.541 1908.718 -142.40 1.68813 1.54
2 2 7 o 7223.223 6241.605 156.16 1.65297 4.69
1 1 9 o 2731.080 2285.596 89.69 1.64784 2.14
1 3 7 o 671.072 568.161 -89.90 1.64662 0.29
0 4 5 o 785.591 662.678 106.51 1.66807 0.32
0 0 10 o 1704.175 1265.056 169.24 1.57606 0.20
0 2 9 o 732.763 437.053 119.23 1.59969 0.21
2 4 1 o 1054.340 946.328 121.37 1.65112 0.25
3 1 6 o 13415.850 11847.266 -129.52 1.59073 8.61
2 4 0 o 2400.765 2291.698 180.00 1.66025 0.04
2 4 2 o 5510.270 5081.335 69.43 1.62459 2.98
3 3 1 o 3317.135 2256.458 -41.35 1.61446 1.91
3 3 0 o 5658.311 5367.513 180.00 1.62300 1.60
0 4 6 o 3838.330 2697.688 48.57 1.57392 1.28
3 3 2 o 9421.387 9005.355 127.92 1.58963 5.61
2 4 3 o 1616.346 1517.182 -63.97 1.58308 0.97
2 2 8 o 467.846 433.231 92.20 1.53145 0.22
1 3 8 o 2783.135 2488.684 -32.03 1.52639 1.45
3 3 3 o 962.924 996.148 44.06 1.55068 0.57
1 1 10 o 7542.198 6538.456 33.42 1.49946 5.25
2 4 4 o 13716.975 12935.431 80.70 1.52997 7.01
4 0 0 o 59978.82 63928.36 0.00 1.55014 9.42
4 0 2 o 31.092 24.810 -98.35 1.52099 0.03
3 1 7 o 1019.440 873.061 -174.07 1.49483 1.39
0 2 10 o 3273.452 1739.115 -172.60 1.46291 0.80
0 4 7 o 976.659 481.998 156.84 1.48085 0.28
1 5 0 o 4772.782 4381.893 180.00 1.52445 1.62
3 3 4 o 495.648 458.417 -11.34 1.50067 0.28
1 5 1 o 73.640 47.684 -178.03 1.51737 0.04
1 5 2 o 7695.103 7251.191 144.50 1.49670 2.38
2 4 5 o 1034.361 533.617 102.10 1.46895 0.52
2 2 9 o 458.961 383.989 116.90 1.42160 0.16
3 3 5 o 2687.807 2643.649 -178.09 1.44296 1.41
1 5 3 o 1600.365 832.074 84.40 1.46405 0.20
1 3 9 o 4037.225 3873.975 100.14 1.41755 2.51
2 0 10 o 0.000 1095.629 169.12 1.40494 0.00
3 1 8 o 989.145 1160.907 25.63 1.40315 1.76
4 0 4 o 3340.075 3291.053 -156.60 1.44252 2.66
2 4 6 o 1985.932 2351.644 48.50 1.40343 1.18
4 2 0 o 0.000 3702.201 0.00 1.44211 0.00
1 5 4 o 3122.230 2573.637 -85.06 1.42174 0.22
4 2 2 o 0.000 476.690 83.22 1.41855 0.00
1 1 11 o 2848.563 2059.934 7.00 1.37451 1.73
4 2 1 o 0.000 24.579 79.48 1.43611 0.00
0 4 8 o 4102.772 3824.749 -41.68 1.39157 1.07
3 3 6 o 2357.820 2393.337 -60.60 1.38071 1.15
1 5 5 o 1130.575 713.887 49.03 1.37238 0.08
4 2 3 o 3809.783 3401.826 -85.59 1.39067 0.68
0 2 11 o 14294.169 13983.228 35.25 1.34618 3.11
4 2 4 o 357.270 339.495 92.32 1.35425 0.25
2 2 10 o 1965.886 1551.544 -171.80 1.32301 0.53
1 3 10 o 4118.880 3567.491 -54.47 1.31975 2.82
2 4 7 o 721.169 428.084 156.23 1.33624 0.48
4 0 6 o 0.000 334.827 103.28 1.33501 0.00