data_nafeso_publ

_pd_block_id
  2011-01-02T11:55|nafeso|nafeso|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2011-01-02T11:55
_audit_author_name                     nafeso
_audit_update_record
; 2011-01-02T11:55  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            'Fernando Scordari'
_publ_contact_author_address          Dipartimento Geomineralogico, 
 																			Universita' di Bari, 
 																			via Orabona, N.4 I-70125, Bari (Italy)
; 
;
_publ_contact_author_email           'f.scordari@geomin.uniba.it'
_publ_contact_author_fax             '+39 80 5442591'
_publ_contact_author_phone           '+39 80 5442587'

_publ_contact_letter
; ?
;

_publ_requested_journal              American Mineralogist
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; 'Crystal structure of Na3Fe(SO4)3'
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_ 
 _publ_author_name 
 _publ_author_address 
 _publ_author_footnote 
 'Scordari, Fernando' # Author 1 
; 
 ? # Address for author 1 
; Dipartimento Geomineralogico, 
 Universita' degli Studi di Bari, 
 via Orabona, 4 I-70125 Bari, Italy.
; 
 ? # Footnote for author 1 
; 
 'Ventruti, Gennaro' # Author 2 
; 
 ? # Address 2 
; Dipartimento Geomineralogico, 
 Universita' degli Studi di Bari, 
 via Orabona, 4 I-70125 Bari, Italy.
; 
 ? # Footnote 2 
; 
'Gualtieri, Alessandro' # Author 3 
; 
 ? # Address 3 
; Dipartimento di Scienze della Terra, 
 Universita' degli Studi di Modena e Reggio Emilia, 
 largo S.Eufemia, 19 I-41100 Modena, Italy.
; 
 ? # Footnote 3  
; 
'Lausi, Andrea' # Author 4 
; 
 ? # Address 4 
; Sincrotrone Trieste, 
 Strada Statale 14, km 163.5
 I-34012 Basovizza (TS), Italy.
; 
 ? # Footnote 4  
; 
 

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

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# 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_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
data_nafeso_overall

_refine_ls_shift/su_max                0.06
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           62
_refine_ls_goodness_of_fit_all         1.50
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2011-01-02T11:55|nafeso_phase1|nafeso||
      2011-01-02T11:55|nafeso_phase2|nafeso||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      2011-01-02T11:55|nafeso_H_01|nafeso|mcx

# Information for phase 1
data_nafeso_phase_1

_pd_block_id
  2011-01-02T11:55|nafeso_phase1|nafeso||

# Histograms for phase 1
loop_   _pd_block_diffractogram_id
  2011-01-02T11:55|nafeso_H_01|nafeso|mcx

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name                  				Na3Fe(SO4)3
_cell_length_a                         13.62314(10)
_cell_length_b                         13.62314
_cell_length_c                         9.06984(11)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           1457.756(18)
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "R -3"
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 
      -1 -x,-y,-z 
      -2 +y,y-x,-z 
      -3 x-y,+x,-z 
     101 +x+1/3,+y+2/3,+z+2/3 
     102 -y+1/3,x-y+2/3,+z+2/3 
     103 y-x+1/3,-x+2/3,+z+2/3 
    -101 -x+2/3,-y+1/3,-z+1/3 
    -102 +y+2/3,y-x+1/3,-z+1/3 
    -103 x-y+2/3,+x+1/3,-z+1/3 
     201 +x+2/3,+y+1/3,+z+1/3 
     202 -y+2/3,x-y+1/3,+z+1/3 
     203 y-x+2/3,-x+1/3,+z+1/3 
    -201 -x+1/3,-y+2/3,-z+2/3 
    -202 +y+1/3,y-x+2/3,-z+2/3 
    -203 x-y+1/3,+x+2/3,-z+2/3 

# 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
Fe
Fe1     0.0          0.0          0.0          1.0        Uiso   0.0147(23)    3
Fe
Fe2     0.0          0.0          0.5          1.0        Uiso   0.0113(22)    3
S 
S      -0.0291(5)    0.1598(4)    0.2579(7)    1.0        Uiso   0.0365(16)   18
Na
Na      0.7413(8)    0.1087(8)    0.4896(9)    1.0        Uiso   0.088(4)     18
O 
O1      0.0338(9)    0.1307(10)   0.3781(15)   1.0        Uiso   0.068(6)     18
O 
O2      0.8530(12)   0.1070(10)   0.2844(11)   1.0        Uiso   0.044(4)     18
O 
O3      0.0298(11)   0.2863(10)   0.2501(18)   1.0        Uiso   0.058(4)     18
O 
O4     -0.0058(9)    0.1162(10)   0.1165(15)   1.0        Uiso   0.043(4)     18

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Fe  6.0        
                   S  18.0        
                   Na 18.0        
                   O  72.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Fe Na3 O12 S3"
_chemical_formula_weight               412.98
_cell_formula_units_Z                  6

# 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
  Fe1       O4               1.937(11)  .      1_555  N
  Fe1       O4               1.937(11)  .      2_555  N
  Fe1       O4               1.937(11)  .      3_555  N
  Fe1       O4               1.937(11)  .     -1_555  N
  Fe1       O4               1.937(11)  .     -2_555  N
  Fe1       O4               1.937(11)  .     -3_555  N
  Fe2       O1               1.945(12)  .      1_555  N
  Fe2       O1               1.945(12)  .      2_555  N
  Fe2       O1               1.945(12)  .      3_555  N
  Fe2       O1               1.945(12)  .     -1_556  N
  Fe2       O1               1.945(12)  .     -2_556  N
  Fe2       O1               1.945(12)  .     -3_556  N
  S         O1               1.556(14)  .      1_555  N
  S         O2               1.414(14)  .      1_455  N
  S         O3               1.495(11)  .      1_555  N
  S         O4               1.513(12)  .      1_555  N
  Na        O1               3.096(12)  .     -3_656  N
  Na        O1               3.180(13)  .    203_555  N
  Na        O2               2.411(14)  .      1_555  N
  Na        O2               2.577(13)  .    202_545  N
  Na        O3               2.601(15)  .     -3_656  N
  Na        O3               2.321(12)  .   -102_434  N
  Na        O3               2.707(15)  .    203_555  N
  Na        O4               2.894(15)  .    203_555  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
  O4        Fe1       O4                 93.1(5)      1_555  .      2_555  N
  O4        Fe1       O4                 93.1(5)      1_555  .      3_555  N
  O4        Fe1       O4                   180.0      1_555  .     -1_555  N
  O4        Fe1       O4                 86.9(5)      1_555  .     -2_555  N
  O4        Fe1       O4                 86.9(5)      1_555  .     -3_555  N
  O4        Fe1       O4                 93.1(5)      2_555  .      3_555  N
  O4        Fe1       O4                 86.9(5)      2_555  .     -1_555  N
  O4        Fe1       O4                   180.0      2_555  .     -2_555  N
  O4        Fe1       O4                 86.9(5)      2_555  .     -3_555  N
  O4        Fe1       O4                 86.9(5)      3_555  .     -1_555  N
  O4        Fe1       O4                 86.9(5)      3_555  .     -2_555  N
  O4        Fe1       O4                   180.0      3_555  .     -3_555  N
  O4        Fe1       O4                 93.1(5)     -1_555  .     -2_555  N
  O4        Fe1       O4                 93.1(5)     -1_555  .     -3_555  N
  O4        Fe1       O4                 93.1(5)     -2_555  .     -3_555  N
  O1        Fe2       O1                 90.9(5)      1_555  .      2_555  N
  O1        Fe2       O1                 90.9(5)      1_555  .      3_555  N
  O1        Fe2       O1                   180.0      1_555  .     -1_556  N
  O1        Fe2       O1                 89.1(5)      1_555  .     -2_556  N
  O1        Fe2       O1                 89.1(5)      1_555  .     -3_556  N
  O1        Fe2       O1                 90.9(5)      2_555  .      3_555  N
  O1        Fe2       O1                 89.1(5)      2_555  .     -1_556  N
  O1        Fe2       O1                   180.0      2_555  .     -2_556  N
  O1        Fe2       O1                 89.1(5)      2_555  .     -3_556  N
  O1        Fe2       O1                 89.1(5)      3_555  .     -1_556  N
  O1        Fe2       O1                 89.1(5)      3_555  .     -2_556  N
  O1        Fe2       O1                   180.0      3_555  .     -3_556  N
  O1        Fe2       O1                 90.9(5)     -1_556  .     -2_556  N
  O1        Fe2       O1                 90.9(5)     -1_556  .     -3_556  N
  O1        Fe2       O1                 90.9(5)     -2_556  .     -3_556  N
  O1        S         O2                112.4(7)      1_555  .      1_455  N
  O1        S         O3                106.3(8)      1_555  .      1_555  N
  O1        S         O4                104.1(5)      1_555  .      1_555  N
  O2        S         O3                114.5(9)      1_455  .      1_555  N
  O2        S         O4                110.6(8)      1_455  .      1_555  N
  O3        S         O4                108.4(9)      1_555  .      1_555  N
  O2        Na        O2                155.3(6)      1_555  .    202_545  N
  O2        Na        O3                124.0(4)      1_555  .     -3_656  N
  O2        Na        O3                 83.1(4)      1_555  .   -102_545  N
  O2        Na        O3                 88.8(4)      1_555  .    203_555  N
  O2        Na        O3                 74.6(4)    202_545  .     -3_656  N
  O2        Na        O3                 81.5(5)    202_545  .   -102_545  N
  O2        Na        O3                110.3(5)    202_545  .    203_555  N
  O3        Na        O3               87.61(35)     -3_656  .   -102_545  N
  O3        Na        O3                 85.7(6)     -3_656  .    203_555  N
  O3        Na        O3                164.3(6)   -102_545  .    203_555  N

# Information for phase 2
data_nafeso_phase_2

_pd_block_id
  2011-01-02T11:55|nafeso_phase2|nafeso||

# Histograms for phase 2
loop_   _pd_block_diffractogram_id
  2011-01-02T11:55|nafeso_H_01|nafeso|mcx

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name                         HEMATITE
_cell_length_a                         5.05345(29)
_cell_length_b                         5.05345
_cell_length_c                         13.8287(14)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           305.834(31)
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "R -3 c"
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+1/2 
       5 -y,-x,+z+1/2 
       6 +x,x-y,+z+1/2 
      -1 -x,-y,-z 
      -2 +y,y-x,-z 
      -3 x-y,+x,-z 
      -4 x-y,-y,-z+1/2 
      -5 +y,+x,-z+1/2 
      -6 -x,y-x,-z+1/2 
     101 +x+1/3,+y+2/3,+z+2/3 
     102 -y+1/3,x-y+2/3,+z+2/3 
     103 y-x+1/3,-x+2/3,+z+2/3 
     104 y-x+1/3,+y+2/3,+z+1/6 
     105 -y+1/3,-x+2/3,+z+1/6 
     106 +x+1/3,x-y+2/3,+z+1/6 
    -101 -x+2/3,-y+1/3,-z+1/3 
    -102 +y+2/3,y-x+1/3,-z+1/3 
    -103 x-y+2/3,+x+1/3,-z+1/3 
    -104 x-y+2/3,-y+1/3,-z+5/6 
    -105 +y+2/3,+x+1/3,-z+5/6 
    -106 -x+2/3,y-x+1/3,-z+5/6 
     201 +x+2/3,+y+1/3,+z+1/3 
     202 -y+2/3,x-y+1/3,+z+1/3 
     203 y-x+2/3,-x+1/3,+z+1/3 
     204 y-x+2/3,+y+1/3,+z+5/6 
     205 -y+2/3,-x+1/3,+z+5/6 
     206 +x+2/3,x-y+1/3,+z+5/6 
    -201 -x+1/3,-y+2/3,-z+2/3 
    -202 +y+1/3,y-x+2/3,-z+2/3 
    -203 x-y+1/3,+x+2/3,-z+2/3 
    -204 x-y+1/3,-y+2/3,-z+1/6 
    -205 +y+1/3,+x+2/3,-z+1/6 
    -206 -x+1/3,y-x+2/3,-z+1/6 

# 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
Fe
Fe      0.0          0.0          0.3589(4)    1.0        Uiso   0.0355(25)   12
O 
O       0.3335(34)   0.0          0.25         1.0        Uiso   0.018(4)     18

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Fe 12.0        
                   O  18.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Fe2 O3"
_chemical_formula_weight               159.69
_cell_formula_units_Z                  6

# 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
  Fe        O                2.261(12)  .      1_555  N
  Fe        O                2.261(12)  .      2_555  N
  Fe        O                2.261(12)  .      3_555  N
  Fe        O                 1.864(7)  .    104_545  N
  Fe        O                 1.864(7)  .    105_555  N
  Fe        O                 1.864(7)  .    106_445  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
  O         Fe        O               102.98(24)    104_543  .    105_553  N
  O         Fe        O               102.98(24)    104_543  .    106_443  N
  O         Fe        O               102.98(24)    105_553  .    106_443  N
  
# Powder diffraction data for histogram  1
data_nafeso_p_01

_pd_block_id
  2011-01-02T11:55|nafeso_H_01|nafeso|mcx
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       ?
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   ?
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. 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               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
; ?
;

_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'

_pd_spec_shape                    ?       # options are 'cylinder'
                                          # 'flat_sheet' or 'irregular'

# phase table
loop_     _pd_phase_id
          _pd_phase_block_id
          _pd_phase_mass_%
          _pd_proc_ls_profile_function
          _pd_proc_ls_peak_cutoff
  1  2011-01-02T11:55|nafeso_phase1|nafeso||
           87.79(9)
;
 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)   =   34.590 #2(GV)   =   -9.903 #3(GW)   =    1.825
 #4(LX)   =    0.026 #5(LY)   =    9.936 #6(trns) =    0.000
 #7(asym) =   0.0326 #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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00500
  2  2011-01-02T11:55|nafeso_phase2|nafeso||
           12.21(13)
;
 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)   =    4.870 #2(GV)   =   -3.994 #3(GW)   =   23.029
 #4(LX)   =    2.876 #5(LY)   =    3.077 #6(trns) =    0.000
 #7(asym) =   1.4332 #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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00500

loop_ _atom_type_symbol
      _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
  Fe    0.000    0.000
 11.7695 4.76110 7.35730 0.30720 3.52220 15.3535 2.30450 76.8805 1.03690 
  International_Tables_Vol_C
  S    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
  Na    0.000    0.000
 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 
  International_Tables_Vol_C
  O    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
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.96
_diffrn_radiation_wavelength           0.8266
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.1195
_pd_proc_ls_prof_wR_factor             0.1559
_pd_proc_ls_prof_wR_expected           0.1034
_refine_ls_R_Fsqd_factor               0.13738

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 19 terms.
 Shifted Chebyshev function of 1st kind
      1:    58.2914     2:   -18.2574     3:  -0.780534     4:    2.30383    
      5:   -7.86638     6:    7.85590     7:   -1.77146     8:   -3.90301    
      9:    4.91625    10:   -4.46588    11:    1.15160    12:   0.292576    
     13:   -1.81642    14:    1.30519    15:   -1.95194    16:    2.43178    
     17:  -0.464847    18:   -1.57920    19:    1.32167    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_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_info_datetime                 2011-01-02T11:55:37
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              6.0
_pd_meas_2theta_range_max              49.992
_pd_meas_2theta_range_inc              0.0052
_pd_proc_2theta_range_min              5.99374
_pd_proc_2theta_range_max              49.98574
_pd_proc_2theta_range_inc              0.0052

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  65.0     .            .           .
  83.0     .            .           .
  78.0     .            .           .
  68.0     .            .           .
  58.0     .            .           .
  68.0     .            .           .
  68.0     .            .           .
  60.0     .            .           .
  67.0     .            .           .
  81.0     .            .           .
  67.0     .            .           .
  78.0     .            .           .
  53.0     .            .           .
  65.0     .            .           .
  63.0     .            .           .
  68.0     .            .           .
  68.0     .            .           .
  62.0     .            .           .
  70.0     .            .           .
  67.0     .            .           .
  53.0     .            .           .
  77.0     .            .           .
  91.0     .            .           .
  65.0     .            .           .
  66.0     .            .           .
  72.0     .            .           .
  68.0     .            .           .
  66.0     .            .           .
  67.0     .            .           .
  62.0     .            .           .
  61.0     .            .           .
  74.0     .            .           .
  76.0     .            .           .
  69.0     .            .           .
  79.0     .            .           .
  73.0     .            .           .
  66.0     .            .           .
  73.0     .            .           .
  65.0     .            .           .
  77.0     .            .           .
  72.0     .            .           .
  64.0     .            .           .
  62.0     .            .           .
  63.0     .            .           .
  73.0     .            .           .
  60.0     .            .           .
  56.0     .            .           .
  88.0     .            .           .
  81.0     .            .           .
  66.0     .            .           .
  69.0     .            .           .
  71.0     .            .           .
  62.0     .            .           .
  73.0     .            .           .
  58.0     .            .           .
  65.0     .            .           .
  72.0     .            .           .
  68.0     .            .           .
  65.0     .            .           .
  67.0     .            .           .
  66.0     .            .           .
  69.0     .            .           .
  72.0     .            .           .
  53.0     .            .           .
  64.0     .            .           .
  73.0     .            .           .
  66.0     .            .           .
  83.0     .            .           .
  62.0     .            .           .
  65.0     .            .           .
  70.0     .            .           .
  67.0     .            .           .
  67.0     .            .           .
  61.0     .            .           .
  67.0     .            .           .
  71.0     .            .           .
  69.0     .            .           .
  63.0      0.01587     65.04555    65.04569
  69.0      0.01449     65.06789    65.06802
  78.0      0.01282     65.09070    65.09080
  73.0      0.01370     65.11388    65.11399
  72.0      0.01389     65.13750    65.13760
  66.0      0.01515     65.16147    65.16159
  55.0      0.01818     65.18583    65.18592
  63.0      0.01587     65.21049    65.21059
  75.0      0.01333     65.23550    65.23688
  70.0      0.01429     65.26078    65.26225
  80.0      0.01250     65.28631    65.28789
  55.0      0.01818     65.31210    65.31376
  82.0      0.01220     65.33815    65.33993
  56.0      0.01786     65.36435    65.36629
  56.0      0.01786     65.39078    65.39285
  61.0      0.01639     65.41737    65.41962
  64.0      0.01563     65.44406    65.44656
  49.0      0.02041     65.47094    65.47363
  77.0      0.01299     65.49790    65.50087
  62.0      0.01613     65.52497    65.52824
  86.0      0.01163     65.55211    65.55576
  82.0      0.01220     65.57931    65.58338
  56.0      0.01786     65.60654    65.61114
  69.0      0.01449     65.63380    65.63902
  71.0      0.01408     65.66107    65.66705
  53.0      0.01887     65.68834    65.69527
  81.0      0.01235     65.71558    65.72370
  53.0      0.01887     65.74278    65.75249
  51.0      0.01961     65.76994    65.78199
  78.0      0.01282     65.79701    65.81322
  65.0      0.01538     65.82400    65.84888
  71.0      0.01408     65.85091    65.89497
  65.0      0.01538     65.87769    65.96230
  76.0      0.01316     65.90438    66.06445
  73.0      0.01370     65.93092    66.21033
  76.0      0.01316     65.95730    66.39203
  58.0      0.01724     65.98350    66.57532
  66.0      0.01515     66.00959    66.70335
  66.0      0.01515     66.03545    66.72517
  60.0      0.01667     66.06110    66.64293
  89.0      0.01124     66.08656    66.50968
  63.0      0.01587     66.11179    66.38134
  71.0      0.01408     66.13681    66.29005
  61.0      0.01639     66.16158    66.24223
  53.0      0.01887     66.18611    66.22819
  66.0      0.01515     66.21038    66.23428
  56.0      0.01786     66.23434    66.25010
  74.0      0.01351     66.25806    66.26985
  63.0      0.01587     66.28148    66.29101
  53.0      0.01887     66.30460    66.31258
  67.0      0.01493     66.32742    66.33421
  68.0      0.01471     66.34991    66.35577
  55.0      0.01818     66.37209    66.37718
  71.0      0.01408     66.39393    66.39840
  54.0      0.01852     66.41544    66.41939
  79.0      0.01266     66.43660    66.44011
  55.0      0.01818     66.45739    66.46057
  59.0      0.01695     66.47785    66.48067
  72.0      0.01389     66.49792    66.50048
  50.0      0.02000     66.51762    66.51996
  59.0      0.01695     66.53695    66.53907
  65.0      0.01538     66.55589    66.55783
  61.0      0.01639     66.57442    66.57619
  59.0      0.01695     66.59258    66.59422
  63.0      0.01587     66.61031    66.61184
  70.0      0.01429     66.62766    66.62906
  67.0      0.01493     66.64456    66.64586
  74.0      0.01351     66.66106    66.66100
  73.0      0.01370     66.67715    66.67706
  69.0      0.01449     66.69279    66.69270
  70.0      0.01429     66.70802    66.70792
  59.0      0.01695     66.72280    66.72269
  76.0      0.01316     66.73713    66.73705
  82.0      0.01220     66.75102    66.75094
  75.0      0.01333     66.76449    66.76438
  72.0      0.01389     66.77747    66.77738
  72.0      0.01389     66.79001    66.78994
  66.0      0.01515     66.80212    66.80201
  76.0      0.01316     66.81373    73.83151
  78.0      0.01282     66.82489    74.32890
  72.0      0.01389     66.83561    74.87794
  73.0      0.01370     66.84583    75.48626
  86.0      0.01163     66.85559    76.16320
  89.0      0.01124     66.86488    76.91973
  68.0      0.01471     66.87371    77.76871
  81.0      0.01235     66.88206    78.72673
  86.0      0.01163     66.88992    79.81327
  83.0      0.01205     66.89733    81.05261
  73.0      0.01370     66.90422    82.47485
  83.0      0.01205     66.91067    84.11835
  98.0      0.01020     66.91661    86.03147
  104.0     0.00962     66.92207    88.27534
  119.0     0.00840     66.92706    90.93194
  138.0     0.00725     66.93156    94.10744
  151.0     0.00662     66.93559    97.94440
  133.0     0.00752     66.93911    102.64103
  175.0     0.00571     66.94218    108.48747
  165.0     0.00606     66.94476    115.97675
  171.0     0.00585     66.94685    126.20900
  169.0     0.00592     66.94845    142.14629
  183.0     0.00546     66.94958    172.00044
  261.0     0.00383     66.95021    236.14047
  477.0     0.002096    66.95038    376.27005
  914.0     0.001094    66.95007    658.03607
  1492.0    0.000670    66.94926    1151.23889
  2096.0    0.000477    66.94797    1876.53540
  2759.0    0.000362    66.94623    2740.25610
  3909.0    0.0002558   66.94399    3504.85181
  4086.0    0.0002447   66.94130    3847.98901
  3143.0    0.0003182   66.93811    3582.19238
  2557.0    0.000391    66.93446    2854.98608
  1911.0    0.000523    66.93034    1987.39648
  1252.0    0.000799    66.92576    1234.90881
  615.0     0.001626    66.92072    710.05597
  286.0     0.003497    66.91519    403.70364
  200.0     0.00500     66.90922    249.00452
  160.0     0.00625     66.90279    177.79274
  145.0     0.00690     66.89590    144.95158
  122.0     0.00820     66.88853    127.82601
  115.0     0.00870     66.88075    117.07497
  102.0     0.00980     66.87250    109.30092
  105.0     0.00952     66.86378    103.26656
  104.0     0.00962     66.85464    98.43244
  88.0      0.01136     66.84506    94.48816
  89.0      0.01124     66.83503    91.22841
  77.0      0.01299     66.82458    88.50450
  88.0      0.01136     66.81368    86.20500
  70.0      0.01429     66.80236    84.24640
  84.0      0.01190     66.79062    82.56517
  88.0      0.01136     66.77846    81.11047
  67.0      0.01493     66.76585    79.84344
  76.0      0.01316     66.75286    78.73306
  68.0      0.01471     66.73944    77.75404
  64.0      0.01563     66.72560    76.88622
  60.0      0.01667     66.71137    76.11346
  68.0      0.01471     66.69674    75.42171
  81.0      0.01235     66.68171    74.79990
  61.0      0.01639     66.66628    74.23865
  61.0      0.01639     66.65046    66.65041
  77.0      0.01299     66.63426    66.63419
  60.0      0.01667     66.61767    66.61761
  63.0      0.01587     66.60072    66.60065
  60.0      0.01667     66.58337    66.58331
  64.0      0.01563     66.56565    66.56560
  72.0      0.01389     66.54758    66.54755
  67.0      0.01493     66.52915    66.52910
  75.0      0.01333     66.51035    66.51031
  61.0      0.01639     66.49121    66.49117
  73.0      0.01370     66.47173    66.47166
  72.0      0.01389     66.45187    66.45184
  65.0      0.01538     66.43171    66.43167
  81.0      0.01235     66.41119    66.41116
  65.0      0.01538     66.39037    66.39032
  76.0      0.01316     66.36919    66.36916
  70.0      0.01429     66.34772    66.34769
  64.0      0.01563     66.32592    66.32587
  75.0      0.01333     66.30381    66.30377
  64.0      0.01563     66.28140    66.28136
  80.0      0.01250     66.25867    66.25864
  66.0      0.01515     66.23567    66.23563
  87.0      0.01149     66.21236    66.21233
  78.0      0.01282     66.18877    66.18874
  53.0      0.01887     66.16489    66.16488
  65.0      0.01538     66.14075    66.14072
  53.0      0.01887     66.11633    66.11631
  71.0      0.01408     66.09166    66.09161
  60.0      0.01667     66.06672    66.06667
  61.0      0.01639     66.04152    66.04148
  60.0      0.01667     66.01605    66.01602
  59.0      0.01695     65.99035    65.99034
  71.0      0.01408     65.96444    65.96440
  76.0      0.01316     65.93826    65.93823
  56.0      0.01786     65.91185    65.91183
  65.0      0.01538     65.88523    65.88522
  64.0      0.01563     65.85839    65.85835
  58.0      0.01724     65.83134    65.83133
  61.0      0.01639     65.80407    65.80405
  67.0      0.01493     65.77660    65.77657
  60.0      0.01667     65.74895    65.74892
  69.0      0.01449     65.72108    65.72105
  74.0      0.01351     65.69304    65.69302
  73.0      0.01370     65.66481    65.66480
  90.0      0.01111     65.63641    65.63641
  69.0      0.01449     65.60784    65.60783
  87.0      0.01149     65.57912    65.57910
  80.0      0.01250     65.55023    65.55021
  58.0      0.01724     65.52117    65.52116
  77.0      0.01299     65.49197    65.49197
  52.0      0.01923     65.46265    65.46264
  62.0      0.01613     65.43317    65.43316
  58.0      0.01724     65.40356    65.40356
  52.0      0.01923     65.37384    65.37383
  58.0      0.01724     65.34399    65.34399
  55.0      0.01818     65.31402    65.31400
  70.0      0.01429     65.28395    65.28394
  71.0      0.01408     65.25375    65.25378
  56.0      0.01786     65.22348    65.22349
  58.0      0.01724     65.19312    65.19310
  67.0      0.01493     65.16265    65.16265
  64.0      0.01563     65.13212    65.13211
  62.0      0.01613     65.10151    65.10151
  75.0      0.01333     65.07082    65.07082
  75.0      0.01333     65.04005    65.04006
  71.0      0.01408     65.00925    65.00925
  60.0      0.01667     64.97840    64.97840
  67.0      0.01493     64.94748    64.94749
  70.0      0.01429     64.91653    64.91652
  62.0      0.01613     64.88554    64.88554
  60.0      0.01667     64.85452    64.85452
  74.0      0.01351     64.82346    64.82348
  60.0      0.01667     64.79240    64.79239
  62.0      0.01613     64.76131    64.76131
  56.0      0.01786     64.73020    64.73022
  77.0      0.01299     64.69910    64.69912
  65.0      0.01538     64.66800    64.66802
  60.0      0.01667     64.63691    64.63692
  69.0      0.01449     64.60584    64.60586
  74.0      0.01351     64.57478    64.57478
  64.0      0.01563     64.54374    64.54375
  65.0      0.01538     64.51272    64.51273
  57.0      0.01754     64.48177    64.48175
  63.0      0.01587     64.45081    64.45084
  54.0      0.01852     64.41992    64.41994
  65.0      0.01538     64.38907    64.38909
  60.0      0.01667     64.35829    64.35831
  62.0      0.01613     64.32756    64.32759
  56.0      0.01786     64.29691    64.29691
  59.0      0.01695     64.26631    64.26633
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  85.0      0.01176     82.75466    83.96083
  73.0      0.01370     82.86449    83.92002
  84.0      0.01190     82.97433    83.90549
  78.0      0.01282     83.08415    83.91150
  88.0      0.01136     83.19402    83.93383
  75.0      0.01333     83.30386    83.96922
  99.0      0.01010     83.41367    84.01524
  93.0      0.01075     83.52351    84.06995
  70.0      0.01429     83.63332    84.13185
  83.0      0.01205     83.74313    84.19973
  74.0      0.01351     83.85291    84.27264
  84.0      0.01190     83.96267    84.34982
  94.0      0.01064     84.07243    84.43062
  78.0      0.01282     84.18213    84.51448
  87.0      0.01149     84.29185    84.60104
  90.0      0.01111     84.40151    84.68987
  76.0      0.01316     84.51112    84.51108
  79.0      0.01266     84.62074    84.62068
  77.0      0.01299     84.73026    84.73022
  80.0      0.01250     84.83978    84.83973
  96.0      0.01042     84.94923    84.94920
  109.0     0.00917     85.05865    85.05861
  76.0      0.01316     85.16798    85.16796
  95.0      0.01053     85.27733    85.27728
  123.0     0.00813     85.38660    85.38657
  77.0      0.01299     85.49576    85.49572
  92.0      0.01087     85.60489    85.60487
  93.0      0.01075     85.71398    85.71396
  76.0      0.01316     85.82298    85.82292
  96.0      0.01042     85.93191    85.93188
  109.0     0.00917     86.04079    86.04075
  94.0      0.01064     86.14954    86.14951
  96.0      0.01042     86.25826    86.25823
  105.0     0.00952     86.36687    86.36682
  94.0      0.01064     86.47541    86.47539
  87.0      0.01149     86.58385    86.58382
  94.0      0.01064     86.69225    86.69221
  85.0      0.01176     86.80053    86.80049
  104.0     0.00962     86.90867    86.90865
  75.0      0.01333     87.01675    87.01673
  90.0      0.01111     87.12473    87.12471
  86.0      0.01163     87.23260    87.23257
  101.0     0.00990     87.34039    87.34035
  73.0      0.01370     87.44805    87.44804
  95.0      0.01053     87.55558    87.55554
  77.0      0.01299     87.66302    87.66298
  75.0      0.01333     87.77033    87.77029
  83.0      0.01205     87.87750    87.87750
  83.0      0.01205     87.98460    87.98458
  98.0      0.01020     88.09158    88.09157
  86.0      0.01163     88.19839    88.19836
  87.0      0.01149     88.30508    88.30506
  91.0      0.01099     88.41166    88.41164
  106.0     0.00943     88.51807    88.51804
  92.0      0.01087     88.62436    88.62434
  100.0     0.01000     88.73055    88.73051
  99.0      0.01010     88.83653    88.83653
  82.0      0.01220     88.94238    88.94238
  89.0      0.01124     89.04813    89.04809
  89.0      0.01124     89.15370    89.15366
  94.0      0.01064     89.25910    89.25909
  83.0      0.01205     89.36436    89.36434
  74.0      0.01351     89.46949    89.46945
  81.0      0.01235     89.57442    89.57439
  96.0      0.01042     89.67918    89.67917
  92.0      0.01087     89.78381    89.78380
  93.0      0.01075     89.88825    89.88824
  67.0      0.01493     89.99254    89.99250
  100.0     0.01000     90.09666    90.09664
  94.0      0.01064     90.20054    90.20055
  81.0      0.01235     90.30431    90.30429
  90.0      0.01111     90.40789    90.40788
  86.0      0.01163     90.51127    90.51128
  102.0     0.00980     90.61451    90.61446
  96.0      0.01042     90.71753    90.71752
  107.0     0.00935     90.82034    90.82032
  96.0      0.01042     90.92301    90.92297
  98.0      0.01020     91.02544    91.02543
  92.0      0.01087     91.12767    91.12768
  89.0      0.01124     91.22975    91.22971
  93.0      0.01075     91.33157    91.33157
  87.0      0.01149     91.43323    91.43321
  78.0      0.01282     91.53467    91.53466
  105.0     0.00952     91.63589    91.63588
  86.0      0.01163     91.73693    91.73692
  100.0     0.01000     91.83772    91.83772
  81.0      0.01235     91.93832    91.93833
  105.0     0.00952     92.03872    92.03870
  86.0      0.01163     92.13885    92.13885
  79.0      0.01266     92.23880    92.23881
  95.0      0.01053     92.33852    92.33850
  81.0      0.01235     92.43799    92.43800
  94.0      0.01064     92.53725    92.53725
  104.0     0.00962     92.63631    92.63632
  90.0      0.01111     92.73508    92.73508
  94.0      0.01064     92.83363    92.83366
  96.0      0.01042     92.93198    92.93197
  87.0      0.01149     93.03005    93.03006
  95.0      0.01053     93.12791    93.12792
  98.0      0.01020     93.22552    93.22552
  114.0     0.00877     93.32288    93.32285
  101.0     0.00990     93.42000    93.41998
  95.0      0.01053     93.51684    93.51685
  107.0     0.00935     93.61344    93.61346
  103.0     0.00971     93.70981    93.70979
  85.0      0.01176     93.80592    93.80592
  102.0     0.00980     93.90172    93.90173
  96.0      0.01042     93.99732    93.99732
  86.0      0.01163     94.09267    94.09266
  101.0     0.00990     94.18773    94.18773
  86.0      0.01163     94.28252    94.28254
  97.0      0.01031     94.37701    94.37703
  100.0     0.01000     94.47130    94.47128
  97.0      0.01031     94.56527    94.56528
  110.0     0.00909     94.65900    94.65900
  93.0      0.01075     94.75243    94.75243
  97.0      0.01031     94.84558    94.84562
  97.0      0.01031     94.93845    94.93845
  89.0      0.01124     95.03105    95.03104
  94.0      0.01064     95.12334    95.12337
  100.0     0.01000     95.21540    95.21540
  71.0      0.01408     95.30714    95.30714
  89.0      0.01124     95.39861    95.39862
  103.0     0.00971     95.48978    95.48978
  90.0      0.01111     95.58063    95.58062
  86.0      0.01163     95.67123    95.67122
  80.0      0.01250     95.76149    95.76150
  110.0     0.00909     95.85147    95.85149
  83.0      0.01205     95.94117    95.94117
  93.0      0.01075     96.03057    96.03058
  78.0      0.01282     96.11960    96.11961
  92.0      0.01087     96.20837    96.20839
  92.0      0.01087     96.29684    96.29687
  92.0      0.01087     96.38503    96.38505
  90.0      0.01111     96.47289    96.47292
  95.0      0.01053     96.56042    96.56044
  86.0      0.01163     96.64762    96.64764
  95.0      0.01053     96.73454    96.73458
  107.0     0.00935     96.82114    96.82117
  88.0      0.01136     96.90741    96.90742
  96.0      0.01042     96.99338    96.99339
  88.0      0.01136     97.07903    97.07906
  105.0     0.00952     97.16432    97.16434
  109.0     0.00917     97.24929    97.24932
  94.0      0.01064     97.33397    97.33400
  106.0     0.00943     97.41830    97.41832
  100.0     0.01000     97.50230    97.50234
  101.0     0.00990     97.58601    97.58601
  103.0     0.00971     97.66934    97.66934
  100.0     0.01000     97.75233    97.75237
  83.0      0.01205     97.83502    97.83504
  83.0      0.01205     97.91734    97.91736
  79.0      0.01266     97.99933    97.99937
  107.0     0.00935     98.08099    98.08102
  98.0      0.01020     98.16233    98.16237
  88.0      0.01136     98.24326    98.24329
  82.0      0.01220     98.32391    98.32394
  81.0      0.01235     98.40419    98.40421
  100.0     0.01000     98.48413    98.48415
  92.0      0.01087     98.56373    98.56378
  86.0      0.01163     98.64294    98.64300
  104.0     0.00962     98.72183    98.72187
  106.0     0.00943     98.80038    98.80039
  99.0      0.01010     98.87855    98.87856
  101.0     0.00990     98.95637    98.95641
  91.0      0.01099     99.03387    99.03390
  114.0     0.00877     99.11098    99.11102
  116.0     0.00862     99.18772    99.18772
  111.0     0.00901     99.26408    99.26413
  112.0     0.00893     99.34016    99.34017
  99.0      0.01010     99.41580    99.41582
  99.0      0.01010     99.49110    99.49116
  94.0      0.01064     99.56606    99.56608
  110.0     0.00909     99.64062    99.64065
  109.0     0.00917     99.71480    99.71485
  105.0     0.00952     99.78865    99.78870
  96.0      0.01042     99.86211    99.86215
  103.0     0.00971     99.93521    99.93524
  95.0      0.01053     100.00794   100.00798
  117.0     0.00855     100.08031   100.08034
  87.0      0.01149     100.15224   100.15229
  90.0      0.01111     100.22385   100.22388
  84.0      0.01190     100.29507   100.29510
  98.0      0.01020     100.36593   100.36597
  99.0      0.01010     100.43638   100.43643
  108.0     0.00926     100.50647   100.50652
  96.0      0.01042     100.57616   100.57620
  91.0      0.01099     100.64548   100.64553
  89.0      0.01124     100.71441   100.71446
  116.0     0.00862     100.78298   100.78300
  103.0     0.00971     100.85113   100.85120
  100.0     0.01000     100.91894   100.91898
  90.0      0.01111     100.98631   100.98635
  106.0     0.00943     101.05331   101.05334
  104.0     0.00962     101.11995   101.11999
  97.0      0.01031     101.18617   101.18623
  107.0     0.00935     101.25198   101.25204
  103.0     0.00971     101.31744   101.31749
  121.0     0.00826     101.38250   101.38256
  89.0      0.01124     101.44714   101.44721
  130.0     0.00769     101.51141   101.51146
  103.0     0.00971     101.57528   101.57534
  110.0     0.00909     101.63877   101.63882
  90.0      0.01111     101.70184   101.70189
  104.0     0.00962     101.76453   101.76459
  121.0     0.00826     101.82677   101.82684
  87.0      0.01149     101.88867   101.88871
  116.0     0.00862     101.95014   101.95020
  95.0      0.01053     102.01122   102.01127
  95.0      0.01053     102.07190   102.07196
  112.0     0.00893     102.13218   102.13221
  83.0      0.01205     102.19203   102.19209
  110.0     0.00909     102.25150   102.25154
  124.0     0.00806     102.31055   102.31062
  91.0      0.01099     102.36921   102.36928
  104.0     0.00962     102.42747   102.42753
  103.0     0.00971     102.48531   102.48540
  103.0     0.00971     102.54273   102.54279
  106.0     0.00943     102.59977   102.59980
  110.0     0.00909     102.65638   102.65644
  97.0      0.01031     102.71259   102.71266
  116.0     0.00862     102.76837   102.76846
  107.0     0.00935     102.82380   102.82385
  115.0     0.00870     102.87876   102.87881
  111.0     0.00901     102.93330   102.93339
  111.0     0.00901     102.98746   102.98753
  84.0      0.01190     103.04121   103.04129
  99.0      0.01010     103.09454   103.09460
  83.0      0.01205     103.14748   103.14751
  111.0     0.00901     103.19997   103.20004
  85.0      0.01176     103.25201   103.25208
  108.0     0.00926     103.30372   103.30376
  104.0     0.00962     103.35496   103.35503
  106.0     0.00943     103.40579   103.40585
  104.0     0.00962     103.45621   103.45626
  113.0     0.00885     103.50623   103.50630
  115.0     0.00870     103.55579   103.55584
  136.0     0.00735     103.60493   103.60500
  118.0     0.00847     103.65369   103.65376
  108.0     0.00926     103.70203   103.70210
  112.0     0.00893     103.74995   103.75000
  115.0     0.00870     103.79745   103.79749
  102.0     0.00980     103.84447   103.84456
  104.0     0.00962     103.89113   103.89120
  111.0     0.00901     103.93736   103.93745
  108.0     0.00926     103.98317   103.98325
  98.0      0.01020     104.02856   104.02863
  121.0     0.00826     104.07352   104.07360
  89.0      0.01124     104.11806   104.11813
  109.0     0.00917     104.16218   104.16225
  102.0     0.00980     104.20586   104.20592
  94.0      0.01064     104.24916   104.24921
  118.0     0.00847     104.29202   104.29208
  106.0     0.00943     104.33443   104.33451
  106.0     0.00943     104.37644   104.37652
  124.0     0.00806     104.41800   104.41809
  86.0      0.01163     104.45915   104.45924
  101.0     0.00990     104.49989   104.49994
  98.0      0.01020     104.54018   104.54027
  98.0      0.01020     104.58007   104.58017
  109.0     0.00917     104.61954   104.61960
  123.0     0.00813     104.65854   104.65864
  119.0     0.00840     104.69716   104.69724
  125.0     0.00800     104.73535   104.73544
  120.0     0.00833     104.77311   104.77319
  115.0     0.00870     104.81044   104.81052
  116.0     0.00862     104.84736   104.84743
  124.0     0.00806     104.88383   104.88390
  112.0     0.00893     104.91988   105.78922
  119.0     0.00840     104.95551   105.88674
  103.0     0.00971     104.99073   105.99071
  118.0     0.00847     105.02547   106.10210
  107.0     0.00935     105.05984   106.22216
  96.0      0.01042     105.09380   106.35242
  102.0     0.00980     105.12730   106.49462
  108.0     0.00926     105.16035   106.65107
  99.0      0.01010     105.19302   106.82446
  89.0      0.01124     105.22523   107.01817
  100.0     0.01000     105.25702   107.23650
  111.0     0.00901     105.28841   107.48483
  112.0     0.00893     105.31934   107.76987
  100.0     0.01000     105.34985   108.10085
  110.0     0.00909     105.37995   108.48947
  123.0     0.00813     105.40964   108.95148
  105.0     0.00952     105.43889   109.50835
  111.0     0.00901     105.46770   110.19074
  114.0     0.00877     105.49609   111.04643
  109.0     0.00917     105.52407   112.16647
  99.0      0.01010     105.55163   113.75926
  99.0      0.01010     105.57874   116.34809
  121.0     0.00826     105.60545   121.17180
  115.0     0.00870     105.63172   130.74409
  126.0     0.00794     105.65756   149.09402
  137.0     0.00730     105.68298   180.86424
  179.0     0.00559     105.70800   228.38858
  263.0     0.00380     105.73257   287.64566
  338.0     0.002959    105.75673   344.95251
  386.0     0.002591    105.78046   377.41159
  394.0     0.002538    105.80377   366.42313
  323.0     0.003096    105.82667   318.84869
  248.0     0.00403     105.84914   258.25470
  210.0     0.00476     105.87117   203.65953
  151.0     0.00662     105.89279   163.78955
  151.0     0.00662     105.91400   139.07877
  124.0     0.00806     105.93480   125.60553
  125.0     0.00800     105.95515   118.79785
  127.0     0.0         105.97507   .
  135.0     0.0         105.99458   .
  146.0     0.0         106.01369   .
  139.0     0.0         106.03237   .
  123.0     0.0         106.05064   .
  155.0     0.0         106.06848   .
  169.0     0.0         106.08592   .
  174.0     0.0         106.10291   .
  145.0     0.0         106.11951   .
  187.0     0.0         106.13567   .
  174.0     0.0         106.15143   .
  153.0     0.0         106.16678   .
  116.0     0.0         106.18172   .
  117.0     0.0         106.19622   .
  110.0     0.0         106.21029   .
  118.0     0.0         106.22398   .
  110.0     0.0         106.23727   .
  115.0     0.0         106.25011   .
  125.0     0.0         106.26255   .
  138.0     0.0         106.27457   .
  89.0      0.0         106.28619   .
  132.0     0.0         106.29739   .
  108.0     0.0         106.30820   .
  131.0     0.0         106.31857   .
  114.0     0.0         106.32855   .
  109.0     0.0         106.33812   .
  106.0     0.0         106.34727   .
  102.0     0.0         106.35602   .
  109.0     0.0         106.36434   .
  101.0     0.0         106.37229   .
  118.0     0.0         106.37982   .
  106.0     0.0         106.38693   .
  107.0     0.0         106.39368   .
  116.0     0.0         106.39996   .
  125.0     0.0         106.40587   .
  130.0     0.0         106.41138   .
  126.0     0.0         106.41649   .
  118.0     0.0         106.42118   .
  128.0     0.0         106.42546   .
  128.0     0.0         106.42939   .
  97.0      0.0         106.43288   .
  129.0     0.0         106.43597   .
  130.0     0.0         106.43868   .
  130.0     0.0         106.44097   .
  112.0     0.0         106.44287   .
  113.0     0.0         106.44439   .
  107.0     0.0         106.44550   .
  118.0     0.0         106.44623   .
  98.0      0.0         106.44656   .
  109.0     0.0         106.44649   .
  124.0     0.0         106.44601   .
  112.0     0.0         106.44518   .
  115.0     0.0         106.44392   .
  99.0      0.0         106.44228   .
  106.0     0.0         106.44025   .
  107.0     0.0         106.43784   .
  112.0     0.0         106.43503   .
  101.0     0.0         106.43183   .
  122.0     0.0         106.42828   .
  123.0     0.0         106.42429   .
  109.0     0.0         106.41998   .
  114.0     0.0         106.41524   .
  115.0     0.0         106.41012   .
  111.0     0.0         106.40462   .
  115.0     0.0         106.39874   .
  119.0     0.0         106.39249   .
  100.0     0.01000     106.38585   106.38593
  100.0     0.01000     106.37882   106.37892
  123.0     0.00813     106.37144   106.37154
  119.0     0.00840     106.36366   106.36375
  92.0      0.0         106.35551   .
  126.0     0.0         106.34698   .
  110.0     0.0         106.33809   .
  125.0     0.0         106.32882   .
  138.0     0.0         106.31918   .
  131.0     0.0         106.30917   .
  139.0     0.0         106.29877   .
  121.0     0.0         106.28802   .
  117.0     0.0         106.27689   .
  104.0     0.0         106.26538   .
  111.0     0.0         106.25355   .
  119.0     0.0         106.24131   .
  123.0     0.0         106.22871   .
  220.0     0.0         106.21576   .
  335.0     0.0         106.20244   .
  388.0     0.0         106.18874   .
  420.0     0.0         106.17474   .
  436.0     0.0         106.16031   .
  411.0     0.0         106.14556   .
  341.0     0.0         106.13042   .
  236.0     0.0         106.11495   .
  191.0     0.0         106.09914   .
  156.0     0.0         106.08296   .
  160.0     0.0         106.06640   .
  124.0     0.0         106.04952   .
  112.0     0.0         106.03226   .
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  46.0      0.02174     41.66322    48.34620
  56.0      0.01786     41.64585    49.40960
  63.0      0.01587     41.62825    50.65325
  60.0      0.01667     41.61045    52.07531
  56.0      0.01786     41.59245    53.66874
  51.0      0.01961     41.57419    55.41195
  54.0      0.01852     41.55573    57.25595
  60.0      0.01667     41.53701    59.15054
  69.0      0.01449     41.51812    61.02481
  81.0      0.01235     41.49895    62.82280
  69.0      0.01449     41.47960    64.47525
  74.0      0.01351     41.45999    65.91633
  68.0      0.01471     41.44020    67.05183
  61.0      0.01639     41.42013    67.79138
  65.0      0.01538     41.39988    68.03601
  63.0      0.01587     41.37938    67.84103
  72.0      0.01389     41.35869    67.24313
  57.0      0.01754     41.33774    66.34850
  56.0      0.01786     41.31660    65.26672
  57.0      0.01754     41.29518    64.06428
  52.0      0.01923     41.27360    62.81322
  63.0      0.01587     41.25175    61.41429
  70.0      0.01429     41.22971    59.90101
  48.0      0.02083     41.20741    58.27459
  63.0      0.01587     41.18494    56.57962
  47.0      0.02128     41.16219    54.87007
  58.0      0.01724     41.13927    53.21532
  34.0      0.02941     41.11609    51.66008
  40.0      0.02500     41.09274    50.32408
  44.0      0.02273     41.06914    49.06031
  59.0      0.01695     41.04528    47.95039
  38.0      0.02632     41.02125    46.93087
  40.0      0.02500     40.99697    46.11702
  44.0      0.02273     40.97250    45.43483
  56.0      0.01786     40.94777    44.86788
  37.0      0.02703     40.92289    44.40414
  33.0      0.03030     40.89772    44.02801
  46.0      0.02174     40.87239    43.72819
  39.0      0.02564     40.84681    43.49214
  42.0      0.02381     40.82105    43.31079
  37.0      0.02703     40.79501    43.17493
  41.0      0.02439     40.76883    43.07782
  41.0      0.02439     40.74239    43.01263
  37.0      0.02703     40.71581    42.97357
  52.0      0.01923     40.68892    42.95434
  43.0      0.02326     40.66192    42.97248
  52.0      0.01923     40.63464    42.97169
  42.0      0.02381     40.60721    42.96619
  43.0      0.02326     40.57952    42.94553
  45.0      0.02222     40.55169    42.90024
  44.0      0.02273     40.52358    42.82424
  48.0      0.02083     40.49534    42.71747
  59.0      0.01695     40.46686    42.58460
  38.0      0.02632     40.43822    42.43447
  43.0      0.02326     40.40940    42.27573
  51.0      0.01961     40.38033    42.11686
  37.0      0.02703     40.35111    41.96748
  50.0      0.02000     40.32164    41.83432
  47.0      0.02128     40.29204    41.69876
  53.0      0.01887     40.26222    41.57487
  46.0      0.02174     40.23225    41.46341
  32.0      0.03125     40.20204    41.36359
  40.0      0.02500     40.17171    41.27504
  35.0      0.02857     40.14116    41.19640
  47.0      0.02128     40.11048    41.12669
  50.0      0.02000     40.07957    41.04761
  42.0      0.02381     40.04854    40.99227
  35.0      0.02857     40.01728    40.94222
  37.0      0.02703     39.98591    40.89677
  47.0      0.02128     39.95434    40.85503
  52.0      0.01923     39.92265    40.81653
  50.0      0.02000     39.89073    40.78072
  45.0      0.02222     39.85872    40.74741
  39.0      0.02564     39.82650    40.71149
  44.0      0.02273     39.79419    40.68251
  50.0      0.02000     39.76168    40.65545
  45.0      0.02222     39.72908    40.63031
  34.0      0.02941     39.69625    40.60700
  45.0      0.02222     39.66336    40.59098
  42.0      0.02381     39.63035    40.57166
  42.0      0.02381     39.59713    40.55428
  39.0      0.02564     39.56385    40.53902
  29.0      0.03448     39.53036    40.52589
  31.0      0.03226     39.49685    40.51509
  37.0      0.02703     39.46312    40.50669
  52.0      0.01923     39.42935    40.50091
  35.0      0.02857     39.39542    40.49796
  32.0      0.03125     39.36143    40.49798
  35.0      0.02857     39.32726    40.50129
  44.0      0.02273     39.29306    40.50816
  46.0      0.02174     39.25872    40.51897
  38.0      0.02632     39.22434    40.53408
  45.0      0.02222     39.18979    40.55392
  40.0      0.02500     39.15526    40.57907
  37.0      0.02703     39.12055    40.61014
  39.0      0.02564     39.08583    40.64785
  42.0      0.02381     39.05101    40.69326
  41.0      0.02439     39.01616    40.74737
  49.0      0.02041     38.98118    40.81183
  43.0      0.02326     38.94621    40.88838
  43.0      0.02326     38.91115    40.97985
  40.0      0.02500     38.87608    41.08917
  38.0      0.02632     38.84090    41.22124
  30.0      0.03333     38.80579    41.38136
  40.0      0.02500     38.77063    41.57717
  46.0      0.02174     38.73536    41.81866
  40.0      0.02500     38.70013    42.11670
  49.0      0.02041     38.66485    42.48665
  46.0      0.02174     38.62962    42.94371
  45.0      0.02222     38.59429    43.50848
  59.0      0.01695     38.55906    44.18188
  58.0      0.01724     38.52377    45.02349
  64.0      0.01563     38.48855    46.03365
  62.0      0.01613     38.45330    47.23607
  62.0      0.01613     38.41813    48.64263
  65.0      0.01538     38.38292    50.21462
  51.0      0.01961     38.34783    52.05687
  54.0      0.01852     38.31273    54.10683
  50.0      0.02000     38.27773    56.32217
  68.0      0.01471     38.24271    58.65033
  72.0      0.01389     38.20784    60.99596
  80.0      0.01250     38.17300    63.26668
  73.0      0.01370     38.13830    65.41156
  76.0      0.01316     38.10361    67.25791
  81.0      0.01235     38.06911    68.89296
  77.0      0.01299     38.03461    70.30605
  90.0      0.01111     38.00029    71.48961
  79.0      0.01266     37.96605    72.39748
  86.0      0.01163     37.93198    72.91856
  74.0      0.01351     37.89805    72.91570
  49.0      0.02041     37.86420    72.27156
  83.0      0.01205     37.83055    70.95745
  67.0      0.01493     37.79704    69.05016
  63.0      0.01587     37.76373    66.72842
  63.0      0.01587     37.73056    64.19154
  50.0      0.02000     37.69760    61.64177
  47.0      0.02128     37.66479    59.22257
  51.0      0.01961     37.63226    57.04446
  60.0      0.01667     37.59988    55.16416
  48.0      0.02083     37.56777    53.61888
  61.0      0.01639     37.53583    52.40658
  45.0      0.02222     37.50419    51.51344
  40.0      0.02500     37.47277    50.89795
  44.0      0.02273     37.44164    50.50607
  46.0      0.02174     37.41076    50.26292
  49.0      0.02041     37.38020    50.08406
  55.0      0.01818     37.34986    49.88165
  44.0      0.02273     37.31989    49.58498
  45.0      0.02222     37.29019    49.15398
  38.0      0.02632     37.26085    48.59100
  48.0      0.02083     37.23179    47.92631
  47.0      0.02128     37.20315    47.20510
  59.0      0.01695     37.17481    46.47604
  47.0      0.02128     37.14689    45.77088
  51.0      0.01961     37.11936    45.10685
  52.0      0.01923     37.09216    44.48863
  38.0      0.02632     37.06543    43.91477
  43.0      0.02326     37.03903    43.37466
  36.0      0.02778     37.01315    42.86272
  38.0     .            .           .
  38.0     .            .           .
  45.0     .            .           .
  44.0     .            .           .
  50.0     .            .           .
  50.0     .            .           .
  38.0     .            .           .
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  40.0     .            .           .
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  54.0     .            .           .
  40.0     .            .           .
  70.0     .            .           .
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  44.0     .            .           .
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  48.0     .            .           .
  66.0     .            .           .
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  40.0     .            .           .
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  42.0     .            .           .
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  45.0     .            .           .
  49.0     .            .           .
  41.0     .            .           .
  36.0     .            .           .
  41.0     .            .           .
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  48.0     .            .           .
  53.0     .            .           .
  69.0     .            .           .
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  44.0     .            .           .
  63.0     .            .           .
  77.0     .            .           .
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  50.0     .            .           .
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  35.0     .            .           .
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  44.0     .            .           .
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  21.0     .            .           .
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  46.0     .            .           .
  51.0     .            .           .
  45.0     .            .           .
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  39.0     .            .           .
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  51.0     .            .           .
  40.0     .            .           .
  30.0     .            .           .
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  27.0     .            .           .
  36.0     .            .           .
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  45.0     .            .           .
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  40.0     .            .           .
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  40.0     .            .           .
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  60.0     .            .           .
  50.0     .            .           .
  50.0     .            .           .
  44.0     .            .           .
  59.0     .            .           .
  59.0     .            .           .
  51.0     .            .           .
  50.0     .            .           .
  38.0     .            .           .
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  48.0     .            .           .
  53.0     .            .           .
  43.0     .            .           .
  46.0     .            .           .
  31.0     .            .           .
  48.0     .            .           .
  40.0     .            .           .
  44.0     .            .           .
  43.0     .            .           .
  38.0     .            .           .
  55.0     .            .           .
  55.0     .            .           .
  37.0     .            .           .
  42.0     .            .           .
  50.0     .            .           .
  52.0     .            .           .
  52.0     .            .           .
  56.0     .            .           .
  56.0     .            .           .
  68.0     .            .           .
  40.0     .            .           .
  38.0     .            .           .
  53.0     .            .           .
  47.0     .            .           .
  42.0     .            .           .
  35.0     .            .           .
  44.0     .            .           .
  30.0     .            .           .
  52.0     .            .           .
  37.0     .            .           .
  49.0     .            .           .
  44.0     .            .           .
  41.0     .            .           .
  42.0     .            .           .
  41.0     .            .           .
  49.0     .            .           .
  41.0     .            .           .
  25.0     .            .           .
  36.0     .            .           .
  37.0     .            .           .
_pd_meas_number_of_points              8461
_pd_proc_number_of_points              8461

_reflns_number_total                   385
_reflns_limit_h_min                    0
_reflns_limit_h_max                    13
_reflns_limit_k_min                    -6
_reflns_limit_k_max                    6
_reflns_limit_l_min                    -11
_reflns_limit_l_max                    12
_reflns_d_resolution_high              0.997
_reflns_d_resolution_low               7.191
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
