#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:07:37 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1193 $
#$URL: svn://localhost/testcod/cif/4/10/00/4100003.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_4100003
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             2015-03-11T14:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-11T14:45  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                   5.79339(7)
_cell_length_b                   7.6413(6)
_cell_length_c                   15.345(4)
_cell_measurement_temperature    293(2)
_cell_volume                     679.31(19)
_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 4.3 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/FBBO_009b2_flat_fix.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.22913
_pd_proc_2theta_range_min        0.99913
_pd_proc_info_datetime           2015-03-11T14:45:56
_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:    18263.5     2:    8780.49     3:   -1107.48     4:   -185.958    
      5:   -31.4429     6:   -7.40939     7:   -100.359     8:   -88.3740    
;
_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)   = 1755.900 #2(GV)   = -206.950 #3(GW)   =    8.269
 #4(LX)   =    1.313 #5(LY)   =    3.436 #6(trns) =    4.450
 #7(asym) =  -0.0562 #8(shft) =  -0.6137 #9(GP)   =    0.000
 #10(stec)=   299.16 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.006 #15(L33) =    0.000
 #16(L12) =    0.006 #17(L13) =    0.004 #18(L23) =   -0.029
 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        0.0044
_pd_proc_ls_prof_wR_expected     0.0072
_pd_proc_ls_prof_wR_factor       0.0063
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.19760
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.319
_reflns_d_resolution_low         4.617
_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             97
_cod_data_source_file            ja5b08254_si_004.cif
_cod_data_source_block           2(R=F)_at_4.3GPa
_cod_original_cell_volume        679.29(16)
_cod_database_code               4100003
_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 1.1415 0.94916 1.0 Uiso 0.00032 4
S S4 0.0 0.48368 0.59044 1.0 Uiso 0.00032 4
F F1 0.0 0.51339 0.90231 1.0 Uiso 0.00032 4
O O1 0.0 1.04389 0.66443 1.0 Uiso 0.00032 4
N N1 0.0 1.11847 0.84349 1.0 Uiso 0.00032 4
N N2 0.0 0.69294 0.6097 1.0 Uiso 0.00032 4
C C6 0.0 0.95782 0.81371 1.0 Uiso 0.00032 4
C C3 0.0 0.60405 0.75723 1.0 Uiso 0.00032 4
C C4 0.0 0.64642 0.84472 1.0 Uiso 0.00032 4
C C2 0.0 0.73683 0.69336 1.0 Uiso 0.00032 4
C C5 0.0 0.8162 0.87459 1.0 Uiso 0.00032 4
S S2 0.0 0.87537 0.98409 1.0 Uiso 0.00032 4
S S3 0.0 0.38972 0.71932 1.0 Uiso 0.00032 4
C C1 0.0 0.92672 0.7177 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 98.572(6) 1_555 . 1_555 N
N2 S4 S3 99.481(8) 1_555 . 1_555 N
S1 N1 C6 116.6122(35) 1_555 . 1_555 N
S4 N2 C2 115.1128(10) 1_555 . 1_555 N
N1 C6 C5 118.779(13) 1_555 . 1_555 N
N1 C6 C1 119.5813(27) 1_555 . 1_555 N
C5 C6 C1 121.640(10) 1_555 . 1_555 N
C4 C3 C2 120.450(11) 1_555 . 1_555 N
C4 C3 S3 123.1134(14) 1_555 . 1_555 N
C2 C3 S3 116.437(13) 1_555 . 1_555 N
F1 C4 C3 117.444(11) 1_555 . 1_555 N
F1 C4 C5 119.539(13) 1_555 . 1_555 N
C3 C4 C5 123.0169(14) 1_555 . 1_555 N
N2 C2 C3 119.367(12) 1_555 . 1_555 N
N2 C2 C1 119.0759 1_555 . 1_555 N
C3 C2 C1 121.557(12) 1_555 . 1_555 N
C6 C5 C4 119.738(13) 1_555 . 1_555 N
C6 C5 S2 115.743(12) 1_555 . 1_555 N
C4 C5 S2 124.5191(10) 1_555 . 1_555 N
S1 S2 C5 90.295(8) 1_555 . 1_555 N
S4 S3 C3 89.602(10) 1_555 . 1_555 N
O1 C1 C6 123.233(10) 1_555 . 1_555 N
O1 C1 C2 123.169(12) 1_555 . 1_555 N
C6 C1 C2 113.5980(13) 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 1.6310(4) . 1_555 N
S1 C6 2.5080(5) . 1_555 N
S1 S2 2.10303(15) . 1_555 N
S4 N2 1.62610(12) . 1_555 N
S4 C2 2.49722(29) . 1_555 N
S4 S3 2.1040(5) . 1_555 N
F1 C3 2.3315(6) . 1_555 N
F1 C4 1.34695(16) . 1_555 N
F1 C5 2.35264(17) . 1_555 N
O1 C1 1.21236(15) . 1_555 N
N1 S1 1.6310(4) . 1_555 N
N1 C6 1.30987(10) . 1_555 N
N2 S4 1.62610(12) . 1_555 N
N2 C2 1.32685(33) . 1_555 N
C6 S1 2.5080(5) . 1_555 N
C6 N1 1.30987(10) . 1_555 N
C6 C5 1.42962(17) . 1_555 N
C6 C1 1.4923(4) . 1_555 N
C3 F1 2.3315(6) . 1_555 N
C3 C4 1.38102(34) . 1_555 N
C3 C2 1.41068(19) . 1_555 N
C3 S3 1.73801(13) . 1_555 N
C4 F1 1.34695(16) . 1_555 N
C4 C3 1.38102(34) . 1_555 N
C4 C5 1.37593(10) . 1_555 N
C2 S4 2.49722(29) . 1_555 N
C2 N2 1.32685(33) . 1_555 N
C2 C3 1.41068(19) . 1_555 N
C2 C1 1.49831(11) . 1_555 N
C5 F1 2.35264(17) . 1_555 N
C5 C6 1.42962(17) . 1_555 N
C5 C4 1.37593(10) . 1_555 N
C5 S2 1.7400(4) . 1_555 N
S2 S1 2.10303(15) . 1_555 N
S2 C5 1.7400(4) . 1_555 N
S3 S4 2.1040(5) . 1_555 N
S3 C3 1.73801(13) . 1_555 N
C1 O1 1.21236(15) . 1_555 N
C1 C6 1.4923(4) . 1_555 N
C1 C2 1.49831(11) . 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 16124.88086 .
0.0 0.0 16002.54199 .
0.0 0.0 15881.42480 .
0.0 0.0 15761.51660 .
0.0 0.0 15642.80859 .
0.0 0.0 15525.29688 .
0.0 0.0 15408.97168 .
0.0 0.0 15293.82031 .
0.0 0.0 15179.84082 .
0.0 0.0 15067.02344 .
0.0 0.0 14955.36035 .
0.0 0.0 14844.84375 .
0.0 0.0 14735.46484 .
0.0 0.0 14627.21582 .
0.0 0.0 14520.08984 .
0.0 0.0 14414.07715 .
0.0 0.0 14309.17285 .
0.0 0.0 14205.36914 .
0.0 0.0 14102.65332 .
0.0 0.0 14001.02344 .
0.0 0.0 13900.46973 .
0.0 0.0 13800.98633 .
0.0 0.0 13702.56250 .
0.0 0.0 13605.19629 .
0.0 0.0 13508.87402 .
0.0 0.0 13413.59277 .
0.0 0.0 13319.33984 .
0.0 0.0 13226.11523 .
0.0 0.0 13133.90723 .
0.0 0.0 13042.70898 .
0.0 0.0 12952.51563 .
0.0 0.0 12863.31348 .
0.0 0.0 12775.10352 .
0.0 0.0 12687.87500 .
0.0 0.0 12601.62207 .
0.0 0.0 12516.33594 .
0.0 0.0 12432.01270 .
0.0 0.0 12348.64063 .
0.0 0.0 12266.21777 .
0.0 0.0 12184.73438 .
0.0 0.0 12104.18457 .
0.0 0.0 12024.55859 .
0.0 0.0 11945.85547 .
0.0 0.0 11868.06738 .
0.0 0.0 11791.18164 .
0.0 0.0 11715.19629 .
0.0 0.0 11640.10840 .
0.0 0.0 11565.90430 .
0.0 0.0 11492.58105 .
0.0 0.0 11420.13086 .
0.0 0.0 11348.54785 .
0.0 0.0 11277.82715 .
0.0 0.0 11207.96094 .
0.0 0.0 11138.94336 .
0.0 0.0 11070.76758 .
0.0 0.0 11003.42578 .
0.0 0.0 10936.91406 .
0.0 0.0 10871.22559 .
0.0 0.0 10806.35547 .
0.0 0.0 10742.29590 .
0.0 0.0 10679.04004 .
0.0 0.0 10616.58301 .
0.0 0.0 10554.92090 .
0.0 0.0 10494.04297 .
0.0 0.0 10433.94629 .
0.0 0.0 10374.62598 .
0.0 0.0 10316.07324 .
0.0 0.0 10258.28418 .
0.0 0.0 10201.25195 .
0.0 0.0 10144.96973 .
0.0 0.0 10089.43555 .
0.0 0.0 10034.63965 .
0.0 0.0 9980.57910 .
0.0 0.0 9927.24609 .
0.0 0.0 9874.63672 .
0.0 0.0 9822.74414 .
0.0 0.0 9771.56348 .
0.0 0.0 9721.08887 .
2741.0 0.0 9671.31543 .
2744.0 0.0 9622.23633 .
2775.0 0.0 9573.84766 .
2798.0 0.0 9526.14355 .
2822.0 0.0 9479.11719 .
2856.0 0.0 9432.76367 .
2886.0 0.0 9387.08008 .
2903.0 0.0 9342.05859 .
2940.0 0.0 9297.69434 .
2976.0 0.0 9253.98438 .
3011.0 0.0 9210.91895 .
3058.0 0.0 9168.49707 .
3093.0 0.0 9126.71191 .
3125.0 0.0 9085.55762 .
3155.0 0.0 9045.03027 .
3196.0 0.0 9005.12598 .
3248.0 0.0 8965.83594 .
3280.0 0.0 8927.16016 .
3303.0 0.0 8889.08789 .
3328.0 0.0 8851.61914 .
3376.0 0.0 8814.74707 .
3421.0 0.0 8778.46680 .
3456.0 0.0 8742.77246 .
3490.0 0.0 8707.66113 .
3533.0 0.0 8673.12793 .
3567.0 0.0 8639.16602 .
3618.0 0.0 8605.77148 .
3657.0 0.0 8572.94141 .
3699.0 0.0 8540.66992 .
3737.0 0.0 8508.95117 .
3763.0 0.0 8477.78320 .
3799.0 0.0 8447.15820 .
3846.0 0.0 8417.07324 .
3879.0 0.0 8387.52441 .
3923.0 0.0 8358.50684 .
3969.0 0.0 8330.01367 .
4015.0 0.0 8302.04297 .
4054.0 0.0 8274.59180 .
4084.0 0.0 8247.65234 .
4123.0 0.0 8221.22266 .
4155.0 0.0 8195.29785 .
4182.0 0.0 8169.87012 .
4217.0 0.0 8144.94141 .
4259.0 0.0 8120.50293 .
4307.0 0.0 8096.55127 .
4352.0 0.0 8073.08350 .
4387.0 0.0 8050.09375 .
4426.0 0.0 8027.57910 .
4465.0 0.0 8005.53418 .
4504.0 0.0 7983.95654 .
4556.0 0.0 7962.84082 .
4610.0 0.0 7942.18359 .
4660.0 0.0 7921.98096 .
4708.0 0.0 7902.22803 .
4743.0 0.0 7882.92139 .
4770.0 0.0 7864.05518 .
4824.0 0.0 7845.62891 .
4882.0 0.0 7827.63721 .
4921.0 0.0 7810.07520 .
4960.0 0.0 7792.94043 .
4981.0 0.0 7776.22754 .
5016.0 0.0 7759.93457 .
5059.0 0.0 7744.05615 .
5091.0 0.0 7728.58936 .
5153.0 0.0 7713.52930 .
5193.0 0.0 7698.87402 .
5236.0 0.0 7684.61865 .
5270.0 0.0 7670.75977 .
5308.0 0.0 7657.29443 .
5352.0 0.0 7644.21729 .
5395.0 0.0 7631.52686 .
5425.0 0.0 7619.21631 .
5462.0 0.0 7607.28613 .
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5541.0 0.0 7584.54639 .
5570.0 0.0 7573.73047 .
5613.0 0.0 7563.27930 .
5636.0 0.0 7553.18848 .
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5727.0 0.0 7525.04736 .
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5821.0 0.0 7500.03564 .
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5877.0 0.0 7485.05420 .
5927.0 0.0 7478.06152 .
5958.0 0.0 7471.39600 .
5969.0 0.0 7465.05664 .
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6031.0 0.0 7453.33789 .
6042.0 0.0 7447.95313 .
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6152.0 0.0 7425.64697 .
6158.0 0.0 7422.08936 .
6160.0 0.0 7418.82471 .
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6221.0 0.0 7413.16553 .
6250.0 0.0 7410.76465 .
6260.0 0.0 7408.64502 .
6290.0 0.0 7406.80566 .
6331.0 0.0 7405.24316 .
6345.0 0.0 7403.95361 .
6358.0 0.0 7402.93506 .
6386.0 0.0 7402.18408 .
6394.0 0.0 7401.69824 .
6417.0 0.0 7401.47363 .
6440.0 0.0 7401.51074 .
6461.0 0.0 7401.80273 .
6487.0 0.0 7402.34961 .
6498.0 0.0 7403.14844 .
6516.0 0.0 7404.19580 .
6554.0 0.0 7405.48975 .
6574.0 0.0 7407.02686 .
6601.0 0.0 7408.80518 .
6624.0 0.0 7410.82031 .
6641.0 0.0 7413.07227 .
6657.0 0.0 7415.55762 .
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6675.0 0.0 7421.21826 .
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6719.0 0.0 7427.78125 .
6770.0 0.0 7431.39355 .
6805.0 0.0 7435.22559 .
6857.0 0.0 7439.27344 .
6933.0 0.0 7443.53467 .
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7024.0 0.0 7452.68799 .
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6960.0 0.0 7462.66553 .
6930.0 0.0 7467.95850 .
6907.0 0.0 7473.45068 .
6944.0 0.0 7479.13965 .
6964.0 0.0 7485.02393 .
6998.0 0.0 7491.10059 .
7004.0 0.0 7497.36768 .
7010.0 0.0 7503.82275 .
7025.0 0.0 7510.46387 .
7032.0 0.0 7517.28711 .
7063.0 0.0 7524.29346 .
7073.0 0.0 7531.47949 .
7094.0 0.0 7538.84229 .
7124.0 0.0 7546.38037 .
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7190.0 0.0 7578.24170 .
7208.0 0.0 7586.62451 .
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8634.0 . . .
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8273.0 . . .
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8420.0 . . .
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8168.0 . . .
8024.0 . . .
8027.0 . . .
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8070.0 . . .
7936.0 . . .
7943.0 . . .
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7840.0 . . .
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7635.0 . . .
7665.0 . . .
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7586.0 . . .
7573.0 . . .
7618.0 . . .
7599.0 . . .
7463.0 . . .
7447.0 . . .
7467.0 . . .
7415.0 . . .
7353.0 . . .
7345.0 . . .
7376.0 . . .
7310.0 . . .
7306.0 . . .
7292.0 . . .
7280.0 . . .
7200.0 . . .
7180.0 . . .
7188.0 . . .
7124.0 . . .
7102.0 . . .
7053.0 . . .
7042.0 . . .
6994.0 . . .
6957.0 . . .
6950.0 . . .
6951.0 . . .
6926.0 . . .
6894.0 . . .
6864.0 . . .
6826.0 . . .
6762.0 . . .
6761.0 . . .
6794.0 . . .
6712.0 . . .
6691.0 . . .
6664.0 . . .
6632.0 . . .
6608.0 . . .
6553.0 . . .
6571.0 . . .
6498.0 . . .
6495.0 . . .
6511.0 . . .
6477.0 . . .
6428.0 . . .
6347.0 . . .
6313.0 . . .
6292.0 . . .
6243.0 . . .
6213.0 . . .
6204.0 . . .
6178.0 . . .
6172.0 . . .
6124.0 . . .
6092.0 . . .
6090.0 . . .
5996.0 . . .
5982.0 . . .
5990.0 . . .
5931.0 . . .
5931.0 . . .
5887.0 . . .
5826.0 . . .
5819.0 . . .
5767.0 . . .
5765.0 . . .
5734.0 . . .
5691.0 . . .
5675.0 . . .
5648.0 . . .
5603.0 . . .
5564.0 . . .
5514.0 . . .
5500.0 . . .
5395.0 . . .
5322.0 . . .
5328.0 . . .
5244.0 . . .
5260.0 . . .
5249.0 . . .
5178.0 . . .
5155.0 . . .
5078.0 . . .
5002.0 . . .
5050.0 . . .
4919.0 . . .
4918.0 . . .
4926.0 . . .
4767.0 . . .
4715.0 . . .
4657.0 . . .
4555.0 . . .
4540.0 . . .
4476.0 . . .
4413.0 . . .
4347.0 . . .
4111.0 . . .
4115.0 . . .
4114.0 . . .
3824.0 . . .
3656.0 . . .
3354.0 . . .
3012.0 . . .
2929.0 . . .
2416.0 . . .
1978.0 . . .
1975.0 . . .
3630.0 . . .
4284.0 . . .
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
0 0 4 o 18959.736 6847.436 -95.26 3.83625 5.02
1 1 0 o 141.287 15.797 180.00 4.61655 0.32
1 1 1 o 635.918 338.627 -164.91 4.42082 5.12
0 0 6 o 540.622 409.520 -173.63 2.55750 0.06
1 1 2 o 6273.291 5851.423 -57.95 3.95569 28.07
0 2 0 o 7916.458 7373.403 0.00 3.82065 12.16
1 1 3 o 93.324 25.611 163.68 3.42710 0.13
1 1 4 o 5193.522 4609.507 -46.12 2.95050 17.72
0 2 1 o 206.729 166.194 87.15 3.70746 0.42
1 1 5 o 4120.511 3107.050 -47.05 2.55578 8.87
0 2 2 o 1025.218 782.274 111.17 3.42007 2.31
0 0 8 o 24912.533 18195.367 -91.47 1.91813 1.65
1 1 6 o 20790.059 21065.965 -23.99 2.23715 0.44
2 0 2 o 76.693 65.515 -113.45 2.70999 0.64
0 2 3 o 8473.528 7563.688 -39.10 3.06100 11.21
0 2 4 o 1075.068 943.515 144.09 2.70711 2.26
1 1 7 o 0.000 1340.479 -54.10 1.98023 0.00
2 0 4 o 4663.810 4629.052 -93.39 2.31170 9.54
0 2 5 o 1060.023 1068.249 170.05 2.39267 0.78
2 0 6 o 0.000 393.984 -167.53 1.91719 0.00
2 0 0 o 144085.14 142893.48 0.00 2.89670 100.00
0 2 6 o 0.000 1768.595 173.82 2.12529 0.00
1 1 8 o 0.000 783.554 148.69 1.77132 0.00
0 2 7 o 11428.192 9905.542 -78.02 1.90140 4.70
1 1 9 o 0.000 3346.496 -105.64 1.59941 0.00
0 0 10 o 1360.721 1281.057 -17.59 1.53450 0.06
0 2 8 o 192.759 150.126 175.70 1.71422 0.27
2 2 3 o 6415.701 5168.184 -38.70 2.10396 13.64
2 0 8 o 15696.210 14844.701 -91.71 1.59928 15.91
2 2 2 o 458.098 540.800 107.35 2.21041 0.92
1 3 1 o 4826.187 4776.186 -43.69 2.30523 4.89
1 3 3 o 989.162 901.536 63.33 2.12165 2.43
1 3 2 o 18013.984 18255.543 155.52 2.23095 40.94
2 2 1 o 97.455 115.746 98.49 2.28259 0.13
2 2 4 o 2626.485 755.777 146.13 1.97784 2.94
1 1 10 o 0.000 4480.977 -158.04 1.45617 0.00
2 2 5 o 686.232 708.742 172.90 1.84474 0.23
0 2 9 o 796.474 746.522 -64.45 1.55700 1.71
1 3 0 o 5383.372 5480.929 180.00 2.33169 1.72
2 2 0 o 4936.884 4947.801 0.00 2.30827 2.82
1 3 4 o 1864.243 523.617 44.73 1.99252 2.49
0 2 10 o 1425.443 1464.456 -9.82 1.42394 3.62
1 3 5 o 1986.556 2249.934 -104.11 1.85662 1.20
1 3 6 o 4293.301 3260.523 43.03 1.72307 1.40
2 0 10 o 0.000 1105.090 -18.08 1.35599 0.00
2 2 6 o 1768.441 1426.725 173.42 1.71355 0.62
2 2 7 o 8468.984 8219.954 -78.10 1.58955 5.76
1 1 11 o 0.000 1861.325 -166.24 1.33537 0.00
1 3 7 o 133.947 129.096 79.61 1.59714 0.00
1 3 8 o 0.000 997.606 88.16 1.48131 0.00
2 2 8 o 114.103 112.132 -171.22 1.47525 0.10
3 1 3 o 41.949 15.149 154.21 1.75818 0.01
2 2 9 o 624.943 621.277 -65.92 1.37144 0.49
3 1 5 o 2027.888 1966.516 -48.07 1.59832 2.44
3 1 2 o 3164.224 3035.098 -55.01 1.81889 2.84
3 1 4 o 2916.481 2683.008 -45.44 1.68257 4.18
0 4 2 o 3602.396 3806.567 94.39 1.85373 1.85
0 4 4 o 16474.926 14019.589 150.59 1.71004 9.31
0 4 3 o 500.609 306.985 -108.56 1.78959 0.35
0 4 1 o 1199.446 1125.945 153.13 1.89569 0.67
3 1 1 o 20.033 25.271 -133.95 1.85848 0.15
3 1 7 o 748.315 781.097 -56.91 1.42368 1.55
3 1 6 o 12803.628 12703.117 -25.67 1.51071 12.62
1 3 9 o 0.000 3680.469 -117.13 1.37630 0.00
0 4 5 o 2304.275 2103.364 -138.95 1.62180 0.71
0 4 6 o 2434.842 2324.658 162.90 1.53050 0.81
0 4 0 o 4285.718 4206.699 180.00 1.91033 1.65
3 1 8 o 526.129 528.029 141.10 1.33981 1.99
3 1 0 o 9.155 45.707 180.00 1.87227 0.06
0 4 7 o 714.045 682.101 -94.65 1.44020 0.35
0 4 8 o 6052.219 6034.337 105.71 1.35355 3.19
2 4 4 o 12400.684 12162.935 149.35 1.47258 16.58
2 4 2 o 3099.632 3062.367 95.31 1.56138 2.36
2 4 6 o 0.000 1987.376 162.81 1.35322 0.00
2 4 3 o 271.207 269.990 -110.01 1.52247 0.25
2 4 5 o 1529.372 1703.133 -140.18 1.41510 0.97
3 3 5 o 1561.519 1561.821 -98.19 1.37561 1.30
3 3 3 o 462.590 459.372 67.50 1.47361 0.42
2 4 1 o 877.719 896.728 154.53 1.58621 1.55
3 3 4 o 299.895 310.197 44.60 1.42823 0.30
3 3 6 o 2545.769 2559.421 47.83 1.31856 1.27
3 3 2 o 11139.768 11101.370 157.82 1.50880 7.48
2 4 0 o 3570.274 3529.660 180.00 1.59475 4.52
3 3 1 o 3103.221 2958.818 -42.60 1.53117 1.66
4 0 4 o 2566.542 2567.809 -83.85 1.35499 5.38
1 5 4 o 1729.606 1781.088 -23.81 1.37895 3.02
4 0 2 o 0.000 57.187 -13.34 1.42321 0.00
1 5 2 o 6757.645 6470.518 -176.74 1.45104 3.35
1 5 5 o 3817.651 3869.843 126.13 1.33141 6.64
1 5 3 o 290.520 330.173 27.31 1.41965 0.39
3 3 0 o 4077.915 3878.432 180.00 1.53885 1.04
1 5 1 o 0.000 1093.771 -118.37 1.47091 0.00
1 5 0 o 0.000 2982.661 180.00 1.47771 0.00
4 2 2 o 0.000 420.543 100.36 1.33369 0.00
4 0 0 o 59997.21 58093.47 0.00 1.44835 10.46
4 2 1 o 0.000 115.443 127.79 1.34906 0.00
4 2 0 o 2530.745 2502.122 0.00 1.35430 0.66