Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is (c) The Royal Society of Chemistry 2003

data_1TTRIG_publ

_pd_block_id
  2003-08-22T13:48|1TTRIG||

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2003-08-22T13:48
_audit_author_name                     "Hector, A L"
_audit_update_record
; 2003-08-22T13:48  Initial CIF as created by GSAS2CIF
;


#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            'Carmalt, Claire J'
_publ_contact_author_address         
; Department of Chemistry, Christopher Ingold Laboratories, University College
London, 20 Gordon Street, London WC1H 0AJ, UK
;
_publ_contact_author_email           'c.j.carmalt@ucl.ac.uk'
_publ_contact_author_fax             '+44 20 7679 7463'
_publ_contact_author_phone           '+44 20 7679 7528'
_publ_requested_journal              'Chemical Communications'
_publ_requested_category             SC


#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; Formation of a new (1T) trigonal NbS2 polytype via atmospheric pressure
chemical vapour deposition
;

loop_
	_publ_author_name
	_publ_author_address
'Carmalt, Claire J'
; Department of Chemistry, Christopher Ingold Laboratories,
University College London, 20 Gordon Street, London WC1H 0AJ, UK
;
'Manning, Troy D'
; Department of Chemistry, Christopher Ingold Laboratories,
University College London, 20 Gordon Street, London WC1H 0AJ, UK
;
'Parkin, Ivan P'
; Department of Chemistry, Christopher Ingold Laboratories,
University College London, 20 Gordon Street, London WC1H 0AJ, UK
;
'Peters, Emily S'
; Department of Chemistry, Christopher Ingold Laboratories,
University College London, 20 Gordon Street, London WC1H 0AJ, UK
;
'Hector, Andrew L'
;School of Chemistry, University of Southampton, Highfield,
Southampton SO17 1BJ, UK
;

#==============================================================================

# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; A copper standard collected under the same conditions as the sample was used 
to obtain an instrument function Gaussian peak shape.  Particle size and 
strain related Lorenzian terms, plus transparency, were the only peak shape 
coefficients refined.
;
_refine_ls_shift/su_max                0.07
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        
; GSAS General Structure Analysis System, Larson, A C and Von Dreele, R B,
Neutron Scattering Centre, MS-H805, Los Alamos National Laboratory, Los Alamos,
NM (2001).
;
_refine_ls_number_parameters           15
_refine_ls_goodness_of_fit_all         1.38
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 6. PREPARATION, CHEMICAL, STRUCTURAL AND CRYSTAL DATA

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_pressure                 100
_pd_prep_temperature              893
_chemical_name_systematic         'niobium disulfide'
_chemical_name_common             '1T niobium disulfide'
_chemical_formula_moiety          'Nb S2'
_chemical_formula_structural      'Nb S2'
_symmetry_space_group_name_Hall   'P -3 m 1'
_cell_measurement_temperature     293

#==============================================================================

# 7. Phase information from GSAS

_pd_phase_name                         "NbS2 hexagonal P-3m1"
_cell_length_a                         3.420(6)
_cell_length_b                         3.42
_cell_length_c                         5.938(11)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           60.15967
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "P -3 m 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z 
       3 y-x,-x,+z 
       4 y-x,+y,+z 
       5 -y,-x,+z 
       6 +x,x-y,+z 
      -1 -x,-y,-z 
      -2 +y,y-x,-z 
      -3 x-y,+x,-z 
      -4 x-y,-y,-z 
      -5 +y,+x,-z 
      -6 -x,y-x,-z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
NB      
Nb1     0.0          0.0          0.0          1.0        Uiso   0.035(4)      1
S       
S2      0.33333      0.66667      0.2491(29)   1.0        Uiso   0.016(6)      2
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Nb S2"
_chemical_formula_weight               157.03
_cell_formula_units_Z                  1

# MOLECULAR GEOMETRY

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
  Nb1       S2               2.467(11)  .      1_445  N
  Nb1       S2               2.467(11)  .      1_545  N
  Nb1       S2               2.467(11)  .      1_555  N
  Nb1       S2               2.467(11)  .     -1_555  N
  Nb1       S2               2.467(11)  .     -1_565  N
  Nb1       S2               2.467(11)  .     -1_665  N
  S2        Nb1              2.467(11)  .      1_555  N
  S2        Nb1              2.467(11)  .      1_565  N
  S2        Nb1              2.467(11)  .      1_665  N

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
  S2        Nb1       S2                 87.8(5)      1_445  .      1_545  N
  S2        Nb1       S2                 87.8(5)      1_445  .      1_555  N
  S2        Nb1       S2                 92.2(5)      1_445  .     -1_555  N
  S2        Nb1       S2                 92.2(5)      1_445  .     -1_565  N
  S2        Nb1       S2                179.9604      1_445  .     -1_665  N
  S2        Nb1       S2                 87.8(5)      1_545  .      1_555  N
  S2        Nb1       S2                 92.2(5)      1_545  .     -1_555  N
  S2        Nb1       S2                179.9604      1_545  .     -1_565  N
  S2        Nb1       S2                 92.2(5)      1_545  .     -1_665  N
  S2        Nb1       S2                179.9657      1_555  .     -1_555  N
  S2        Nb1       S2                 92.2(5)      1_555  .     -1_565  N
  S2        Nb1       S2                 92.2(5)      1_555  .     -1_665  N
  S2        Nb1       S2                 87.8(5)     -1_555  .     -1_565  N
  S2        Nb1       S2                 87.8(5)     -1_555  .     -1_665  N
  S2        Nb1       S2                 87.8(5)     -1_565  .     -1_665  N
  Nb1       S2        Nb1                87.8(5)      1_555  .      1_565  N
  Nb1       S2        Nb1                87.8(5)      1_555  .      1_665  N
  Nb1       S2        Nb1                87.8(5)      1_565  .      1_665  N

# Powder diffraction data for histogram  1
#==============================================================================
# 8. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; Grazing incidence data collected at an incident beam angle of 1.5 degrees
;

_pd_instr_location
; UK Synchrotron Radiation Source, Daresbury Laboratory, Cheshire
;

_pd_calibration_special_details   'silicon powder NBS640b'

_diffrn_ambient_temperature       293
_diffrn_source                    'synchrotron'
_diffrn_source_type               'SRS beamline 2.3'
_diffrn_measurement_device_type   
; Daresury built stage (Tang et al, J Synchrotron Rad, 1998, 69, 1224)
;
_diffrn_detector                  'scintillation counter'
_diffrn_detector_type             
; Enhanced Dynamic Range scintillation counter (Cockerton and Tanner, 
Adv. X-ray Anal, 1995, 38, 371)
;
_pd_meas_scan_method              'step'

_computing_data_collection        'PINCER'

_pd_proc_info_data_reduction      
; data contained a large glass background and was corrected by subtracting a
heavily smoothed and normalised glass dataset collected in the same
configuration
;

#==============================================================================
# 9. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               'effectively infinite'
_pd_spec_size_thick               0.016
_pd_spec_mounting                 'thin film on glass substrate'
_pd_spec_mount_mode               'reflection'
_pd_spec_shape                    'flat_sheet'


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
  NB         1.0   -0.248    2.482
 17.6142 1.18865 12.0144 11.7660 4.04183 0.20479 3.53346 69.7957 3.75591 
  International_Tables_Vol_C
  S          2.0    0.319    0.557
 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630 56.1720 0.86690 
  International_Tables_Vol_C
_diffrn_radiation_probe                'x-ray'
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           1.2982
_diffrn_radiation_type                 'synchrotron'
_pd_proc_ls_prof_R_factor              0.0520
_pd_proc_ls_prof_wR_factor             0.0652
_pd_proc_ls_prof_wR_expected           0.0477
_refine_ls_R_Fsqd_factor               0.36152

_pd_proc_ls_background_function
;   GSAS Background function number 2 with  6 terms.
 Cosine Fourier series
      1:   -4541.44     2:    8641.89     3:   -5779.38     4:    3008.45    
      5:   -1164.90     6:    261.372    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 1
 Linear absorption correction
Term =      0.0000    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.27329  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.48441, Max=   1.43679
;

_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)   =  881.000 #2(GV)   =    0.000 #3(GW)   =    9.000
 #4(LX)   =   36.033 #5(LY)   =    0.000 #6(trns) = -113.626
 #7(asym) =   0.0000 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 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_peak_cutoff 0.00100
_pd_proc_info_datetime                 2003-08-22T13:48:13
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              10.0
_pd_meas_2theta_range_max              69.95
_pd_meas_2theta_range_inc              0.05
_pd_proc_2theta_range_min              9.9913
_pd_proc_2theta_range_max              69.9413
_pd_proc_2theta_range_inc              0.05

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  403.0     0.0        419.35464   .
  433.0     0.002309   419.29742   421.64706
  413.0     0.002421   419.23950   421.67651
  388.0     0.002577   419.18204   421.71176
  423.0     0.002364   419.12347   421.75119
  393.0     0.002545   419.06531   421.79660
  383.0     0.002611   419.00751   421.84879
  425.0     0.002353   418.94952   421.90741
  396.0     0.002525   418.89066   421.97256
  401.0     0.002494   418.83240   422.04605
  424.0     0.002358   418.77374   422.12778
  437.0     0.002288   418.71478   422.21860
  385.0     0.002597   418.65604   422.31970
  373.0     0.002681   418.59708   422.43185
  414.0     0.002415   418.53809   422.55609
  392.0     0.002551   418.47919   422.69388
  408.0     0.002451   418.41977   422.84549
  422.0     0.002370   418.36069   423.01395
  423.0     0.002364   418.30118   423.19980
  409.0     0.002445   418.24225   423.40591
  425.0     0.002353   418.18216   423.63269
  422.0     0.002370   418.12265   423.88489
  449.0     0.002227   418.06308   424.16406
  437.0     0.002288   418.00385   424.47406
  405.0     0.002469   417.94397   424.81766
  442.0     0.002262   417.88440   425.20035
  436.0     0.002294   417.82407   425.62643
  437.0     0.002288   417.76422   426.10199
  402.0     0.002488   417.70422   426.63461
  424.0     0.002358   417.64377   427.23135
  450.0     0.002222   417.58359   427.90289
  480.0     0.002083   417.52344   428.66101
  444.0     0.002252   417.46365   429.51944
  479.0     0.002088   417.40323   430.49451
  440.0     0.002273   417.34311   431.60745
  443.0     0.002257   417.28241   432.88278
  459.0     0.002179   417.22253   434.35312
  460.0     0.002174   417.16150   436.05499
  463.0     0.002160   417.10162   438.04047
  484.0     0.002066   417.04065   440.36905
  487.0     0.002053   416.98087   443.12314
  519.0     0.001927   416.91946   446.40521
  496.0     0.002016   416.85941   450.35678
  501.0     0.001996   416.79819   455.16473
  524.0     0.001908   416.73810   461.09396
  551.0     0.001815   416.67722   468.52142
  561.0     0.001783   416.61679   478.00540
  586.0     0.001706   416.55573   490.37274
  593.0     0.001686   416.49551   506.84341
  638.0     0.001567   416.43506   529.15118
  669.0     0.001495   416.37396   559.63647
  698.0     0.001433   416.31360   601.20642
  686.0     0.001458   416.25250   656.89935
  709.0     0.001410   416.19208   728.32062
  764.0     0.001309   416.13171   811.32129
  833.0     0.001200   416.07089   888.43701
  810.0     0.001235   416.00986   927.68829
  861.0     0.001161   415.94919   906.14777
  875.0     0.001143   415.88852   836.91956
  733.0     0.001364   415.82831   752.93701
  730.0     0.001370   415.76743   676.90491
  656.0     0.001524   415.70673   616.23962
  634.0     0.001577   415.64648   570.47821
  547.0     0.001828   415.58612   536.76782
  560.0     0.001786   415.52573   512.08435
  461.0     0.002169   415.46524   493.89688
  472.0     0.002119   415.40439   480.28815
  517.0     0.001934   415.34439   469.89435
  489.0     0.002045   415.28415   461.77881
  465.0     0.002151   415.22363   455.31161
  441.0     0.002268   415.16330   450.06778
  461.0     0.002169   415.10339   445.75345
  444.0     0.002252   415.04288   442.15930
  435.0     0.002299   414.98315   439.13397
  406.0     0.002463   414.92239   436.56189
  428.0     0.002336   414.86322   434.35825
  424.0     0.002358   414.80307   432.45340
  385.0     0.002597   414.74280   430.79538
  424.0     0.002358   414.68335   429.34354
  423.0     0.002364   414.62363   428.06317
  376.0     0.002660   414.56369   426.92758
  414.0     0.002415   414.50415   425.91541
  423.0     0.002364   414.44458   425.00833
  373.0     0.002681   414.38486   424.19128
  372.0     0.002688   414.32568   423.45279
  410.0     0.002439   414.26599   422.78159
  402.0     0.002488   414.20706   422.17029
  373.0     0.002681   414.14813   421.61047
  390.0     0.002564   414.08911   421.09628
  371.0     0.002695   414.03006   420.62204
  394.0     0.002538   413.97107   420.18375
  393.0     0.002545   413.91248   419.77719
  415.0     0.002410   413.85385   419.39908
  462.0     0.002165   413.79507   419.04599
  385.0     0.002597   413.73688   418.71616
  407.0     0.002457   413.67831   418.40634
  394.0     0.002538   413.62006   418.11554
  397.0     0.002519   413.56198   417.84128
  390.0     0.002564   413.50378   417.58206
  414.0     0.002415   413.44568   417.33679
  418.0     0.002392   413.38803   417.10440
  406.0     0.002463   413.33057   416.88370
  393.0     0.002545   413.27280   416.67316
  402.0     0.002488   413.21542   416.47269
  422.0     0.002370   413.15796   416.28073
  410.0     0.002439   413.10046   416.09708
  404.0     0.002475   413.04349   415.92123
  403.0     0.002481   412.98694   415.75278
  394.0     0.002538   412.93005   415.59027
  415.0     0.002410   412.87360   415.43417
  419.0     0.002387   412.81644   415.28293
  376.0     0.002660   412.75998   415.13724
  411.0     0.002433   412.70386   414.99667
  346.0     0.002890   412.64792   414.86078
  413.0     0.002421   412.59183   414.72864
  449.0     0.002227   412.53607   414.60086
  392.0     0.002551   412.48032   414.47656
  402.0     0.002488   412.42538   414.35635
  435.0     0.002299   412.37015   414.23907
  396.0     0.002525   412.31516   414.12488
  413.0     0.002421   412.25970   414.01282
  390.0     0.002564   412.20441   413.90372
  423.0     0.002364   412.15012   413.79794
  403.0     0.002481   412.09537   413.69418
  418.0     0.002392   412.04132   413.59320
  368.0     0.002717   411.98730   413.49408
  382.0     0.002618   411.93304   413.39691
  409.0     0.002445   411.87912   413.30154
  379.0     0.002639   411.82565   413.20847
  403.0     0.002481   411.77206   413.11700
  373.0     0.002681   411.71902   413.02765
  404.0     0.002475   411.66608   412.93967
  469.0     0.002132   411.61270   412.85272
  403.0     0.002481   411.56027   412.76794
  466.0     0.002146   411.50772   412.68433
  412.0     0.002427   411.45551   412.60223
  420.0     0.002381   411.40344   412.52130
  421.0     0.002375   411.35120   412.44144
  420.0     0.002381   411.29950   412.36298
  425.0     0.002353   411.24832   412.28610
  406.0     0.002463   411.19690   412.20975
  421.0     0.002375   411.14603   412.13498
  424.0     0.002358   411.09506   412.06088
  403.0     0.002481   411.04419   411.98761
  390.0     0.002564   410.99365   411.91541
  393.0     0.002545   410.94373   411.84467
  342.0     0.002924   410.89362   411.77435
  392.0     0.002551   410.84375   411.70499
  404.0     0.002475   410.79407   411.63638
  403.0     0.002481   410.74503   411.56918
  426.0     0.002347   410.69553   411.50195
  418.0     0.002392   410.64694   411.43619
  355.0     0.002817   410.59839   411.37100
  391.0     0.002558   410.54980   411.30646
  393.0     0.002545   410.50131   411.24228
  336.0     0.002976   410.45349   411.17926
  489.0     0.002045   410.40640   411.11752
  387.0     0.002584   410.35843   411.05536
  422.0     0.002370   410.31149   410.99463
  418.0     0.002392   410.26468   410.93430
  436.0     0.002294   410.21786   410.87442
  365.0     0.002740   410.17105   410.81491
  362.0     0.002762   410.12506   410.75662
  407.0     0.002457   410.07892   410.69858
  419.0     0.002387   410.03308   410.64105
  400.0     0.002500   409.98764   410.58432
  412.0     0.002427   409.94220   410.52789
  440.0     0.002273   409.89743   410.47235
  333.0     0.003003   409.85324   410.41766
  377.0     0.002653   409.80847   410.36282
  410.0     0.002439   409.76453   410.30899
  376.0     0.002660   409.72055   410.25543
  361.0     0.002770   409.67691   410.20230
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  382.0     0.002618   392.18530   394.89743
  380.0     0.002632   391.92496   394.60770
  376.0     0.002660   391.66360   394.32269
  436.0     0.002294   391.40070   394.04214
  386.0     0.002591   391.13672   393.76648
  370.0     0.002703   390.87155   393.49518
  410.0     0.002439   390.60529   393.22867
  395.0     0.002532   390.33771   392.96643
  411.0     0.002433   390.06897   392.70898
  395.0     0.002532   389.79898   392.45584
  402.0     0.002488   389.52817   392.20819
  374.0     0.002674   389.25583   391.96497
  381.0     0.002625   388.98251   391.72745
  412.0     0.002427   388.70801   391.49524
  396.0     0.002525   388.43240   391.26932
  362.0     0.002762   388.15546   391.04935
  406.0     0.002463   387.87787   390.83691
  430.0     0.002326   387.59888   390.63147
  365.0     0.002740   387.31903   390.43445
  354.0     0.002825   387.03717   390.24579
  426.0     0.002347   386.75449   390.06674
  391.0     0.002558   386.47150   389.89963
  371.0     0.002695   386.18631   389.74365
  403.0     0.002481   385.90097   389.60181
  460.0     0.002174   385.61380   389.47464
  410.0     0.002439   385.32541   389.36411
  379.0     0.002639   385.03598   389.27307
  401.0     0.002494   384.74582   389.20392
  379.0     0.002639   384.45432   389.15985
  392.0     0.002551   384.16141   389.14417
  387.0     0.002584   383.86719   389.16153
  385.0     0.002597   383.57230   389.21912
  383.0     0.002611   383.27631   389.32602
  393.0     0.002545   382.97940   389.48904
  395.0     0.002532   382.68106   389.75922
  405.0     0.002469   382.38141   390.08707
  395.0     0.002532   382.08075   390.53592
  373.0     0.002681   381.77902   391.14410
  385.0     0.002597   381.47641   391.96454
  383.0     0.002611   381.17273   393.06702
  398.0     0.002513   380.86765   394.53979
  372.0     0.002688   380.56125   396.49231
  371.0     0.002695   380.25412   399.05200
  352.0     0.002841   379.94565   402.35678
  409.0     0.002445   379.63644   406.54855
  395.0     0.002532   379.32581   411.75397
  424.0     0.002358   379.01431   418.06711
  411.0     0.002433   378.70193   425.52396
  423.0     0.002364   378.38766   434.07010
  445.0     0.002247   378.07312   443.52292
  430.0     0.002326   377.75714   453.51297
  436.0     0.002294   377.43936   463.42487
  451.0     0.002217   377.12161   472.35687
  467.0     0.002141   376.80252   479.17517
  505.0     0.001980   376.48209   482.75034
  455.0     0.002198   376.16049   482.35281
  443.0     0.002257   375.83832   477.99283
  501.0     0.001996   375.51456   470.42322
  497.0     0.002012   375.19028   460.80066
  437.0     0.002288   374.86429   450.27026
  446.0     0.002242   374.53766   439.73035
  470.0     0.002128   374.20966   429.78015
  441.0     0.002268   373.88089   420.77298
  384.0     0.002604   373.55054   412.87943
  384.0     0.002604   373.21997   406.14713
  388.0     0.002577   372.88757   400.53662
  408.0     0.002451   372.55478   395.95581
  415.0     0.002410   372.22073   392.28192
  361.0     0.002770   371.88556   389.38339
  411.0     0.002433   371.54941   387.13516
  362.0     0.002762   371.21198   385.42810
  346.0     0.002890   370.87387   384.17859
  376.0     0.002660   370.53433   383.32730
  375.0     0.002667   370.19412   382.84052
  375.0     0.002667   369.85254   382.70422
  375.0     0.002667   369.50995   382.92197
  396.0     0.002525   369.16638   383.50479
  378.0     0.002646   368.82199   384.46527
  385.0     0.002597   368.47641   385.80875
  386.0     0.002591   368.13000   387.52502
  448.0     0.002232   367.78253   389.55899
  400.0     0.002500   367.43378   391.86923
  372.0     0.002688   367.08469   394.30261
  433.0     0.002309   366.73383   396.63577
  427.0     0.002342   366.38211   398.61224
  416.0     0.002404   366.02966   399.87192
  378.0     0.002646   365.67630   400.11044
  424.0     0.002358   365.32138   399.17944
  428.0     0.002336   364.96594   397.15857
  392.0     0.002551   364.60980   394.31415
  382.0     0.002618   364.25211   390.98447
  416.0     0.002404   363.89337   387.47723
  415.0     0.002410   363.53400   384.02200
  422.0     0.002370   363.17355   380.76843
  393.0     0.002545   362.81201   377.80191
  399.0     0.002506   362.44986   375.16278
  409.0     0.002445   362.08627   372.85794
  386.0     0.002591   361.72241   370.87320
  382.0     0.002618   361.35693   369.17807
  382.0     0.002618   360.99057   367.73517
  374.0     0.002674   360.62363   366.50436
  386.0     0.002591   360.25543   365.44580
  383.0     0.002611   359.88629   364.52332
  364.0     0.002747   359.51624   363.70660
  354.0     0.002825   359.14523   362.97083
  370.0     0.002703   358.77335   362.29633
  356.0     0.002809   358.40091   361.66800
  370.0     0.002703   358.02707   361.07529
  375.0     0.002667   357.65213   360.50946
  346.0     0.002890   357.27655   360.00946
  383.0     0.002611   356.90005   359.48346
  357.0     0.002801   356.52261   358.97894
  341.0     0.002933   356.14432   358.47949
  342.0     0.002924   355.76492   357.99051
  342.0     0.002924   355.38464   357.50995
  349.0     0.002865   355.00385   357.03754
  326.0     0.003067   354.62137   356.57132
  357.0     0.002801   354.23874   356.11148
  376.0     0.002660   353.85486   355.53760
  346.0     0.002890   353.47021   355.08878
  341.0     0.002933   353.08499   354.64426
  364.0     0.002747   352.69846   354.20303
  354.0     0.002825   352.31104   353.76480
  311.0     0.003215   351.92294   353.32956
  357.0     0.002801   351.53381   352.89688
  401.0     0.002494   351.14377   352.46643
  352.0     0.002841   350.75333   352.03821
  333.0     0.003003   350.36151   351.61118
  335.0     0.002985   349.96890   351.18616
  322.0     0.003106   349.57565   350.76239
  354.0     0.002825   349.18124   350.33987
  373.0     0.002681   348.78653   349.91879
  370.0     0.002703   348.39014   349.49786
  322.0     0.003106   347.99350   349.07870
  335.0     0.002985   347.59607   348.66010
  325.0     0.003077   347.19781   348.24255
  345.0     0.002899   346.79840   347.82492
  357.0     0.002801   346.39838   347.42191
  312.0     0.003205   345.99753   347.00604
  337.0     0.002967   345.59567   346.59015
  354.0     0.002825   345.19363   346.17542
  334.0     0.002994   344.79007   345.83054
  339.0     0.002950   344.38565   345.41666
  331.0     0.003021   343.98096   345.00339
  364.0     0.002747   343.57538   344.59036
  357.0     0.002801   343.16879   344.17761
  349.0     0.002865   342.76172   343.76526
  349.0     0.002865   342.35349   343.35272
  336.0     0.002976   341.94455   342.94083
  310.0     0.003226   341.53494   342.52914
  333.0     0.003003   341.12451   342.11755
  302.0     0.003311   340.71332   341.70621
  323.0     0.003096   340.30182   341.29565
  374.0     0.002674   339.88864   340.88461
  370.0     0.002703   339.47510   340.47412
  340.0     0.002941   339.06097   340.06412
  331.0     0.003021   338.64615   339.65475
  335.0     0.002985   338.23047   339.24551
  358.0     0.002793   337.81406   338.83667
  344.0     0.002907   337.39697   338.42868
  336.0     0.002976   336.97882   338.02084
  348.0     0.002874   336.56036   337.61392
  318.0     0.003145   336.14084   337.20731
  322.0     0.003106   335.72076   336.80167
  365.0     0.002740   335.29993   336.39703
  323.0     0.003096   334.87851   335.99341
  336.0     0.002976   334.45627   335.59088
  351.0     0.002849   334.03320   335.18921
  348.0     0.002874   333.60965   334.78943
  339.0     0.002950   333.18521   334.39044
  316.0     0.003165   332.76031   333.99390
  307.0     0.003257   332.33459   333.59891
  339.0     0.002950   331.90820   333.20630
  338.0     0.002959   331.48111   332.81586
  328.0     0.003049   331.05310   332.42804
  307.0     0.003257   330.62485   332.04361
  283.0     0.00353    330.19553   331.66205
  334.0     0.002994   329.76569   331.28476
  319.0     0.003135   329.33566   330.91214
  334.0     0.002994   328.90417   330.54382
  311.0     0.003215   328.47287   330.18167
  330.0     0.003030   328.04004   329.82532
  358.0     0.002793   327.60690   329.47641
  328.0     0.003049   327.17355   329.13641
  294.0     0.003401   326.73944   328.80627
  330.0     0.003030   326.30475   328.48782
  329.0     0.003040   325.86874   328.18332
  318.0     0.003145   325.43292   327.89624
  362.0     0.002762   324.99570   327.63028
  303.0     0.003300   324.55807   327.39249
  297.0     0.003367   324.12067   327.19037
  317.0     0.003155   323.68192   327.03418
  306.0     0.003268   323.24258   326.93866
  324.0     0.003086   322.80276   326.92197
  335.0     0.002985   322.36212   327.00772
  330.0     0.003030   321.92139   327.22430
  331.0     0.003021   321.47983   327.60413
  313.0     0.003195   321.03717   328.18393
  320.0     0.003125   320.59451   329.00275
  344.0     0.002907   320.15121   330.09723
  334.0     0.002994   319.70782   331.49991
  326.0     0.003067   319.26309   333.23203
  295.0     0.003390   318.81754   335.29974
  351.0     0.002849   318.37219   337.68863
  325.0     0.003077   317.92615   340.35150
  298.0     0.003356   317.47986   343.20117
  328.0     0.003049   317.03198   346.09653
  341.0     0.002933   316.58444   348.83557
  324.0     0.003086   316.13608   351.15082
  323.0     0.003096   315.68719   352.73978
  323.0     0.003096   315.23819   353.32657
  335.0     0.002985   314.78802   352.75125
  380.0     0.002632   314.33749   351.08521
  327.0     0.003058   313.88693   348.40799
  332.0     0.003012   313.43530   345.06821
  339.0     0.002950   312.98349   341.37122
  341.0     0.002933   312.53088   337.57327
  322.0     0.003106   312.07813   333.86517
  346.0     0.002890   311.62482   330.37210
  338.0     0.002959   311.17050   327.16937
  342.0     0.002924   310.71646   324.29620
  324.0     0.003086   310.26160   321.76022
  294.0     0.003401   309.80612   319.55099
  323.0     0.003096   309.35031   317.64325
  334.0     0.002994   308.89349   316.00317
  324.0     0.003086   308.43701   314.59341
  305.0     0.003279   307.97998   313.37524
  285.0     0.00351    307.52225   312.31253
  337.0     0.002967   307.06403   311.37326
  330.0     0.003030   306.60532   310.52335
  305.0     0.003279   306.14667   309.75565
  319.0     0.003135   305.68695   308.96170
  272.0     0.00368    305.22729   308.29562
  295.0     0.003390   304.76645   307.66290
  308.0     0.003247   304.30579   307.05743
  349.0     0.002865   303.84479   306.47275
  313.0     0.003195   303.38297   305.90543
  352.0     0.002841   302.92123   305.35260
  292.0     0.003425   302.45883   304.81177
  303.0     0.003300   301.99557   304.28125
  314.0     0.003185   301.53275   303.76086
  303.0     0.003300   301.06894   303.24786
  322.0     0.003106   300.60489   302.74249
  318.0     0.003145   300.14041   302.24387
  308.0     0.003247   299.67551   301.75122
  317.0     0.003155   299.21024   301.26471
  281.0     0.00356    298.74487   300.78345
  303.0     0.003300   298.27899   300.30725
  299.0     0.003344   297.81210   299.83536
  320.0     0.003125   297.34576   299.36877
  305.0     0.003279   296.87885   298.90665
  296.0     0.003378   296.41098   298.44794
  295.0     0.003390   295.94321   297.99408
  359.0     0.002786   295.47504   297.54459
  286.0     0.003497   295.00662   297.09937
  304.0     0.003289   294.53796   296.65881
  318.0     0.003145   294.06860   296.22205
  312.0     0.003205   293.59933   295.79031
  322.0     0.003106   293.12952   295.36313
  331.0     0.003021   292.65924   294.94086
  364.0     0.002747   292.18845   294.52390
  284.0     0.00352    291.71768   294.11292
_pd_meas_number_of_points              1200
_pd_proc_number_of_points              1200

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   1 o  1326.321  1434.779   0.00   5.93778  37.97 
   0   0   2 o  124.134   66.572     0.00   2.96889   0.82 
   1   0   0 o  510.030   389.299    0.00   2.96217  31.87 
   1   0   1 o  123.341   116.531    0.00   2.65065   4.27 
   1   0  -1 o  2523.754  2364.146   0.00   2.65065  100.00
   1   0   2 o  1193.988  1245.207   0.00   2.09694  21.03 
   1   0  -2 o  1218.772  1271.086   0.00   2.09694  21.48 
   0   0   3 o  208.165   607.867    0.00   1.97926   0.67 
   1   1   0 o  1409.385  1488.073   0.00   1.71021  32.43 
   1   0  -3 o  64.569    58.342     0.00   1.64570   0.51 
   1   0   3 o  1408.217  1247.805   0.00   1.64570  13.11 
   1   1   1 o  510.259   458.303    0.00   1.64340  18.71 
   0   0   4 o  1723.005  1153.558   0.00   1.48445   3.41 
   1   1   2 o  25.960    19.145     0.00   1.48192   0.50 
   2   0   0 o  201.783   138.063    0.00   1.48109   3.32 
   2   0  -1 o  38.999    35.480     0.00   1.43706   0.48 
   2   0   1 o  1075.604  956.547    0.00   1.43706  16.36 
   1   0   4 o  93.126    105.220    0.00   1.32713   0.48 
   1   0  -4 o  84.001    94.808     0.00   1.32713   0.43 
   2   0  -2 o  493.518   544.991    0.00   1.32532   5.31 
   2   0   2 o  504.536   557.201    0.00   1.32532   5.43 
   1   1   3 o  367.152   255.442    0.00   1.29405   5.62 
   0   0   5 o  126.494   215.238    0.00   1.18756   0.16 
   2   0   3 o  11.180    14.424     0.00   1.18583   0.05 
   2   0  -3 o  432.534   625.179    0.00   1.18583   3.26 
_reflns_number_observed                25
_reflns_limit_h_min                    0
_reflns_limit_h_max                    2
_reflns_limit_k_min                    0
_reflns_limit_k_max                    1
_reflns_limit_l_min                    -5
_reflns_limit_l_max                    5
_reflns_d_resolution_high              1.186
_reflns_d_resolution_low               5.938
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#