data_LEIFITE_publ

_pd_block_id
  2008-08-02T18:57|LEIFITE|Alexandra_Lieb|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2008-08-02T18:57
_audit_author_name                     "Alexandra Lieb"
_audit_update_record
; 2008-08-02T18:57  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            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_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
; ?
;
_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_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

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

# 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_LEIFITE_overall

_refine_ls_shift/su_max                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           78
_refine_ls_goodness_of_fit_all         3.10
_refine_ls_number_restraints           0

# Overall powder R-factors

_pd_proc_ls_prof_R_factor              0.0070
_pd_proc_ls_prof_wR_factor             0.0096
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2008-08-02T18:57|LEIFITE_phase1|Alexandra_Lieb||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      2008-08-02T18:57|LEIFITE_H_02|Alexandra_Lieb|

# Information for phase 1
data_LEIFITE_phase_1

_pd_block_id
  2008-08-02T18:57|LEIFITE_phase1|Alexandra_Lieb||

# Histograms for phase 1
loop_   _pd_block_diffractogram_id
  2008-08-02T18:57|LEIFITE_H_02|Alexandra_Lieb|

#==============================================================================
# 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                         Leifite
_cell_length_a                         14.3206(5)
_cell_length_b                         14.3206
_cell_length_c                         4.83763(17)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           859.18(7)
_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
Si
Si1A    0.0          0.21628(13)  0.5          0.5        Uani   0.01236       6
Si
Si2     0.0          0.34371(12)  0.0          1.0        Uani   0.0127        6
Si
Si3     0.44749(6)   0.55251(6)   0.30599(27)  1.0        Uani   0.00789       6
Be
Be1     0.3333       0.6667       0.3686(8)    1.0        Uani   0.01485       2
Na
Na1     0.75067(9)   0.24933(9)   0.2021(4)    1.0        Uani   0.01457       6
K 
K1(Na2  0.0          0.0          0.0          0.737(15)  Uani   0.04301       1
O 
O1      0.10030(12)  0.89969(12)  0.3903(5)    1.0        Uani   0.02129       6
O 
O2      0.30865(15)  0.26097(15)  0.2493(4)    1.0        Uani   0.01423      12
O 
O3      0.35875(13)  0.45773(15)  0.1026(4)    1.0        Uani   0.00827      12
O 
O4      0.5          0.0          0.5          1.0        Uani   0.01094       3
O 
O5      0.39375(10)  0.60626(10)  0.4834(5)    1.0        Uani   0.00743       6
F 
F       0.3333       0.6667       0.0403(7)    1.0        Uani   0.00999       2
Na
Na2(O6  0.0          0.0          0.5          0.279(26)  Uani   0.06805       1
Al
Al1B    0.0          0.21628(13)  0.5          0.5        Uani   0.01236       6


loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Si 15.0        
                   Be  2.0        
                   Na  6.279      
                   O_ 39.0        
                   K_  0.737      
                   Al  3.0        
                   F_  2.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Al3.00 Be2 F2 K0.74 Na6.28 O39 Si15.00"
_chemical_formula_weight               1355.38
_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
  Si1A      Si2             3.0300(15)  .      1_555  N
  Si1A      Si2             3.0300(15)  .      1_556  N
  Si1A      K1(Na2)         3.9298(15)  .      1_555  N
  Si1A      K1(Na2)         3.9298(15)  .      1_556  N
  Si1A      O1              1.6485(13)  .      2_665  N
  Si1A      O1              1.6485(13)  .     -1_566  N
  Si1A      O2              1.6686(20)  .      4_555  N
  Si1A      O2              1.6686(20)  .     -3_556  N
  Si1A      Na2(O6)         3.0972(19)  .      1_555  N
  Si1A      Al1B            3.0972(19)  .      4_555  N
  Si1A      Al1B            3.0972(19)  .      5_555  N
  Si2       Si1A            3.0300(15)  .      1_554  N
  Si2       Si1A            3.0300(15)  .      1_555  N
  Si2       Si3             2.9828(16)  .      3_565  N
  Si2       Si3             2.9828(16)  .     -3_555  N
  Si2       Na1             3.2719(15)  .      1_455  N
  Si2       Na1             3.2719(15)  .     -2_565  N
  Si2       O2              1.5860(19)  .      4_555  N
  Si2       O2              1.5860(19)  .     -3_555  N
  Si2       O3              1.6148(21)  .      4_555  N
  Si2       O3              1.6148(21)  .     -3_555  N
  Si2       Al1B            3.0300(15)  .      1_554  N
  Si2       Al1B            3.0300(15)  .      1_555  N
  Si3       Si2             2.9828(16)  .      2_665  N
  Si3       Si2             2.9828(16)  .      4_555  N
  Si3       Be1             2.8485(16)  .      1_555  N
  Si3       Na1             3.5354(19)  .     -2_565  N
  Si3       Na1             3.4818(18)  .     -2_566  N
  Si3       Na1             3.5354(19)  .     -3_555  N
  Si3       Na1             3.4818(18)  .     -3_556  N
  Si3       O3              1.6433(19)  .      1_555  N
  Si3       O3              1.6433(19)  .      5_665  N
  Si3       O4              1.6054(15)  .      3_665  N
  Si3       O5              1.5854(27)  .      1_555  N
  Be1       Si3             2.8485(16)  .      1_555  N
  Be1       Si3             2.8473(16)  .      2_665  N
  Be1       Si3             2.8473(16)  .      3_565  N
  Be1       Na1             2.9412(35)  .     -1_666  N
  Be1       Na1             2.9421(35)  .     -2_566  N
  Be1       Na1             2.9421(35)  .     -3_556  N
  Be1       O5              1.5987(29)  .      1_555  N
  Be1       O5              1.5975(29)  .      2_665  N
  Be1       O5              1.5975(29)  .      3_565  N
  Be1       F                 1.588(5)  .      1_555  N
  Na1       Si2             3.2719(15)  .      1_655  N
  Na1       Si2             3.2719(15)  .      5_655  N
  Na1       Si3             3.5354(19)  .     -2_555  N
  Na1       Si3             3.4818(18)  .     -2_556  N
  Na1       Si3             3.5354(19)  .     -3_655  N
  Na1       Si3             3.4818(18)  .     -3_656  N
  Na1       Be1             2.9412(35)  .     -1_666  N
  Na1       Na1               3.609(4)  .      2_655  N
  Na1       Na1               3.609(4)  .      3_665  N
  Na1       O2              2.8174(26)  .      2_655  N
  Na1       O2              2.8174(26)  .      4_655  N
  Na1       O3              2.4268(21)  .     -3_655  N
  Na1       O3              2.4268(21)  .     -6_655  N
  Na1       O5              2.4042(23)  .     -2_556  N
  Na1       O5              2.4043(23)  .     -3_656  N
  Na1       F               2.3900(28)  .     -1_665  N
  K1(Na2)   Si1A            3.9298(15)  .      1_554  N
  K1(Na2)   Si1A            3.9298(15)  .      1_555  N
  K1(Na2)   Si1A            3.9298(15)  .      2_554  N
  K1(Na2)   Si1A            3.9298(15)  .      2_555  N
  K1(Na2)   Si1A            3.9298(15)  .      3_554  N
  K1(Na2)   Si1A            3.9298(15)  .      3_555  N
  K1(Na2)   Si1A            3.9298(15)  .      4_554  N
  K1(Na2)   Si1A            3.9298(15)  .      4_555  N
  K1(Na2)   Si1A            3.9298(15)  .      5_554  N
  K1(Na2)   Si1A            3.9298(15)  .      5_555  N
  K1(Na2)   Si1A            3.9298(15)  .      6_554  N
  K1(Na2)   Si1A            3.9298(15)  .      6_555  N
  K1(Na2)   K1(Na2)        4.83763(17)  .      1_554  N
  K1(Na2)   K1(Na2)        4.83763(17)  .      1_556  N
  K1(Na2)   O1              3.1233(28)  .      1_545  N
  K1(Na2)   O1              3.1233(28)  .      2_665  N
  K1(Na2)   O1              3.1233(28)  .      3_455  N
  K1(Na2)   O1              3.1233(28)  .     -1_565  N
  K1(Na2)   O1              3.1233(28)  .     -2_445  N
  K1(Na2)   O1              3.1233(28)  .     -3_655  N
  K1(Na2)   Na2(O6)         2.41881(9)  .      1_554  N
  K1(Na2)   Na2(O6)         2.41881(9)  .      1_555  N
  K1(Na2)   Al1B            3.9298(15)  .      1_554  N
  K1(Na2)   Al1B            3.9298(15)  .      1_555  N
  K1(Na2)   Al1B            3.9298(15)  .      2_554  N
  K1(Na2)   Al1B            3.9298(15)  .      2_555  N
  K1(Na2)   Al1B            3.9298(15)  .      3_554  N
  K1(Na2)   Al1B            3.9298(15)  .      3_555  N
  K1(Na2)   Al1B            3.9298(15)  .      4_554  N
  K1(Na2)   Al1B            3.9298(15)  .      4_555  N
  K1(Na2)   Al1B            3.9298(15)  .      5_554  N
  K1(Na2)   Al1B            3.9298(15)  .      5_555  N
  K1(Na2)   Al1B            3.9298(15)  .      6_554  N
  K1(Na2)   Al1B            3.9298(15)  .      6_555  N
  O1        Si1A            1.6485(13)  .      3_565  N
  O1        Si1A            1.6485(13)  .      6_565  N
  O1        K1(Na2)         3.1233(28)  .      1_565  N
  O1        Na2(O6)         2.5439(30)  .      1_565  N
  O1        Al1B            1.6485(13)  .      3_565  N
  O1        Al1B            1.6485(13)  .      6_565  N
  O2        Si1A            1.6686(20)  .      4_555  N
  O2        Si2             1.5860(19)  .      4_555  N
  O2        Na1             2.8174(26)  .      3_665  N
  O2        Al1B            1.6686(20)  .      4_555  N
  O3        Si2             1.6148(21)  .      4_555  N
  O3        Si3             1.6433(19)  .      1_555  N
  O3        Na1             2.4268(21)  .     -2_565  N
  O4        Si3             1.6054(15)  .      2_655  N
  O4        Si3             1.6054(15)  .     -2_556  N
  O5        Si3             1.5854(27)  .      1_555  N
  O5        Be1             1.5987(29)  .      1_555  N
  O5        Na1             2.4043(23)  .     -2_566  N
  O5        Na1             2.4042(23)  .     -3_556  N
  F         Be1               1.588(5)  .      1_555  N
  F         Na1             2.3900(28)  .     -1_665  N
  F         Na1             2.3911(28)  .     -2_565  N
  F         Na1             2.3911(28)  .     -3_555  N
  Na2(O6)   Si1A            3.0972(19)  .      1_555  N
  Na2(O6)   Si1A            3.0972(19)  .      2_555  N
  Na2(O6)   Si1A            3.0972(19)  .      3_555  N
  Na2(O6)   Si1A            3.0972(19)  .      4_555  N
  Na2(O6)   Si1A            3.0972(19)  .      5_555  N
  Na2(O6)   Si1A            3.0972(19)  .      6_555  N
  Na2(O6)   K1(Na2)         2.41881(9)  .      1_555  N
  Na2(O6)   K1(Na2)         2.41881(9)  .      1_556  N
  Na2(O6)   O1              2.5439(30)  .      1_545  N
  Na2(O6)   O1              2.5439(30)  .      2_665  N
  Na2(O6)   O1              2.5439(30)  .      3_455  N
  Na2(O6)   O1              2.5439(30)  .     -1_566  N
  Na2(O6)   O1              2.5439(30)  .     -2_446  N
  Na2(O6)   O1              2.5439(30)  .     -3_656  N
  Na2(O6)   Al1B            3.0972(19)  .      1_555  N
  Na2(O6)   Al1B            3.0972(19)  .      2_555  N
  Na2(O6)   Al1B            3.0972(19)  .      3_555  N
  Na2(O6)   Al1B            3.0972(19)  .      4_555  N
  Na2(O6)   Al1B            3.0972(19)  .      5_555  N
  Na2(O6)   Al1B            3.0972(19)  .      6_555  N
  Al1B      Si1A            3.0972(19)  .      4_555  N
  Al1B      Si1A            3.0972(19)  .      5_555  N
  Al1B      Si2             3.0300(15)  .      1_555  N
  Al1B      Si2             3.0300(15)  .      1_556  N
  Al1B      K1(Na2)         3.9298(15)  .      1_555  N
  Al1B      K1(Na2)         3.9298(15)  .      1_556  N
  Al1B      O1              1.6485(13)  .      2_665  N
  Al1B      O1              1.6485(13)  .     -1_566  N
  Al1B      O2              1.6686(20)  .      4_555  N
  Al1B      O2              1.6686(20)  .     -3_556  N
  Al1B      Na2(O6)         3.0972(19)  .      1_555  N
  Al1B      Al1B            3.0972(19)  .      4_555  N
  Al1B      Al1B            3.0972(19)  .      5_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
  O1        Si1A      O1              110.25(23)      2_665  .     -1_566  N
  O1        Si1A      O2              111.70(11)      2_665  .      4_555  N
  O1        Si1A      O2              107.63(11)      2_665  .     -3_556  N
  O1        Si1A      Na2(O6)          55.12(12)      2_665  .      1_555  N
  O1        Si1A      O2              107.63(11)     -1_566  .      4_555  N
  O1        Si1A      O2              111.70(11)     -1_566  .     -3_556  N
  O1        Si1A      Na2(O6)          55.12(12)     -1_566  .      1_555  N
  O2        Si1A      O2              107.95(17)      4_555  .     -3_556  N
  O2        Si1A      Na2(O6)          126.03(9)      4_555  .      1_555  N
  O2        Si1A      Na2(O6)          126.03(9)     -3_556  .      1_555  N
  O2        Si2       O2              115.74(17)      4_555  .     -3_555  N
  O2        Si2       O3               110.74(9)      4_555  .      4_555  N
  O2        Si2       O3               104.75(9)      4_555  .     -3_555  N
  O2        Si2       O3               104.75(9)     -3_555  .      4_555  N
  O2        Si2       O3               110.74(9)     -3_555  .     -3_555  N
  O3        Si2       O3              110.18(15)      4_555  .     -3_555  N
  O3        Si3       O3              106.20(14)      1_555  .      5_665  N
  O3        Si3       O4               108.24(9)      1_555  .      3_665  N
  O3        Si3       O5              111.25(10)      1_555  .      1_555  N
  O3        Si3       O4               108.24(9)      5_665  .      3_665  N
  O3        Si3       O5              111.24(10)      5_665  .      1_555  N
  O4        Si3       O5              111.46(12)      3_665  .      1_555  N
  Na1       Be1       Na1              75.67(10)     -1_666  .     -2_566  N
  Na1       Be1       Na1              75.67(10)     -1_666  .     -3_556  N
  Na1       Be1       O5              114.77(20)     -1_666  .      1_555  N
  Na1       Be1       O5               54.76(10)     -1_666  .      2_665  N
  Na1       Be1       O5               54.76(10)     -1_666  .      3_565  N
  Na1       Be1       F                134.92(7)     -1_666  .      1_555  N
  Na1       Be1       Na1              75.66(10)     -2_566  .     -3_556  N
  Na1       Be1       O5               54.74(10)     -2_566  .      1_555  N
  Na1       Be1       O5              114.77(20)     -2_566  .      2_665  N
  Na1       Be1       O5               54.73(10)     -2_566  .      3_565  N
  Na1       Be1       F                134.90(7)     -2_566  .      1_555  N
  Na1       Be1       O5               54.73(10)     -3_556  .      1_555  N
  Na1       Be1       O5               54.73(10)     -3_556  .      2_665  N
  Na1       Be1       O5              114.77(20)     -3_556  .      3_565  N
  Na1       Be1       F                134.90(7)     -3_556  .      1_555  N
  O5        Be1       O5              108.59(16)      1_555  .      2_665  N
  O5        Be1       O5              108.59(16)      1_555  .      3_565  N
  O5        Be1       F               110.31(15)      1_555  .      1_555  N
  O5        Be1       O5              108.65(16)      2_665  .      3_565  N
  O5        Be1       F               110.33(15)      2_665  .      1_555  N
  O5        Be1       F               110.33(15)      3_565  .      1_555  N
  Be1       Na1       Na1               52.18(5)     -1_666  .      2_655  N
  Be1       Na1       Na1               52.18(5)     -1_666  .      3_665  N
  Be1       Na1       O3               125.24(7)     -1_666  .     -3_655  N
  Be1       Na1       O3               125.24(7)     -1_666  .     -6_655  N
  Be1       Na1       O5                32.87(7)     -1_666  .     -2_556  N
  Be1       Na1       O5                32.87(7)     -1_666  .     -3_656  N
  Be1       Na1       F                74.30(11)     -1_666  .     -1_665  N
  Na1       Na1       Na1                   60.0      2_655  .      3_665  N
  Na1       Na1       O3                78.34(6)      2_655  .     -3_655  N
  Na1       Na1       O3               124.36(7)      2_655  .     -6_655  N
  Na1       Na1       O5                77.83(7)      2_655  .     -2_556  N
  Na1       Na1       O5                41.37(7)      2_655  .     -3_656  N
  Na1       Na1       F                 41.00(6)      2_655  .     -1_665  N
  Na1       Na1       O3               124.36(7)      3_665  .     -3_655  N
  Na1       Na1       O3                78.34(6)      3_665  .     -6_655  N
  Na1       Na1       O5                41.37(7)      3_665  .     -2_556  N
  Na1       Na1       O5                77.83(7)      3_665  .     -3_656  N
  Na1       Na1       F                 41.00(6)      3_665  .     -1_665  N
  O3        Na1       O3              100.07(11)     -3_655  .     -6_655  N
  O3        Na1       O5              156.09(11)     -3_655  .     -2_556  N
  O3        Na1       O5                94.98(8)     -3_655  .     -3_656  N
  O3        Na1       F                 83.36(8)     -3_655  .     -1_665  N
  O3        Na1       O5                94.98(8)     -6_655  .     -2_556  N
  O3        Na1       O5              156.09(11)     -6_655  .     -3_656  N
  O3        Na1       F                 83.36(8)     -6_655  .     -1_665  N
  O5        Na1       O5               65.33(13)     -2_556  .     -3_656  N
  O5        Na1       F                80.03(10)     -2_556  .     -1_665  N
  O5        Na1       F                80.03(10)     -3_656  .     -1_665  N
  O1        K1(Na2)   O1                87.24(7)      1_545  .      2_665  N
  O1        K1(Na2)   O1                87.24(7)      1_545  .      3_455  N
  O1        K1(Na2)   O1                   180.0      1_545  .     -1_565  N
  O1        K1(Na2)   O1                92.76(7)      1_545  .     -2_445  N
  O1        K1(Na2)   O1                92.76(7)      1_545  .     -3_655  N
  O1        K1(Na2)   Na2(O6)          127.20(5)      1_545  .      1_554  N
  O1        K1(Na2)   Na2(O6)           52.80(5)      1_545  .      1_555  N
  O1        K1(Na2)   O1                87.24(7)      2_665  .      3_455  N
  O1        K1(Na2)   O1                92.76(7)      2_665  .     -1_565  N
  O1        K1(Na2)   O1                179.9802      2_665  .     -2_445  N
  O1        K1(Na2)   O1                92.76(7)      2_665  .     -3_655  N
  O1        K1(Na2)   Na2(O6)          127.20(5)      2_665  .      1_554  N
  O1        K1(Na2)   Na2(O6)           52.80(5)      2_665  .      1_555  N
  O1        K1(Na2)   O1                92.76(7)      3_455  .     -1_565  N
  O1        K1(Na2)   O1                92.76(7)      3_455  .     -2_445  N
  O1        K1(Na2)   O1                 179.972      3_455  .     -3_655  N
  O1        K1(Na2)   Na2(O6)          127.20(5)      3_455  .      1_554  N
  O1        K1(Na2)   Na2(O6)           52.80(5)      3_455  .      1_555  N
  O1        K1(Na2)   O1                87.24(7)     -1_565  .     -2_445  N
  O1        K1(Na2)   O1                87.24(7)     -1_565  .     -3_655  N
  O1        K1(Na2)   Na2(O6)           52.80(5)     -1_565  .      1_554  N
  O1        K1(Na2)   Na2(O6)          127.20(5)     -1_565  .      1_555  N
  O1        K1(Na2)   O1                87.24(7)     -2_445  .     -3_655  N
  O1        K1(Na2)   Na2(O6)           52.80(5)     -2_445  .      1_554  N
  O1        K1(Na2)   Na2(O6)          127.20(5)     -2_445  .      1_555  N
  O1        K1(Na2)   Na2(O6)           52.80(5)     -3_655  .      1_554  N
  O1        K1(Na2)   Na2(O6)          127.20(5)     -3_655  .      1_555  N
  Na2(O6)   K1(Na2)   Na2(O6)              180.0      1_554  .      1_555  N
  Si1A      O1        Si1A            139.90(17)      3_565  .      6_565  N
  Si1A      O1        K1(Na2)         106.77(10)      3_565  .      1_565  N
  Si1A      O1        Na2(O6)          92.76(12)      3_565  .      1_565  N
  Si1A      O1        Al1B                   0.0      3_565  .      3_565  N
  Si1A      O1        Al1B            139.90(17)      3_565  .      6_565  N
  Si1A      O1        K1(Na2)         106.77(10)      6_565  .      1_565  N
  Si1A      O1        Na2(O6)          92.76(12)      6_565  .      1_565  N
  Si1A      O1        Al1B            139.90(17)      6_565  .      3_565  N
  Si1A      O1        Al1B                   0.0      6_565  .      6_565  N
  K1(Na2)   O1        Na2(O6)           49.24(5)      1_565  .      1_565  N
  K1(Na2)   O1        Al1B            106.77(10)      1_565  .      3_565  N
  K1(Na2)   O1        Al1B            106.77(10)      1_565  .      6_565  N
  Na2(O6)   O1        Al1B             92.76(12)      1_565  .      3_565  N
  Na2(O6)   O1        Al1B             92.76(12)      1_565  .      6_565  N
  Al1B      O1        Al1B            139.90(17)      3_565  .      6_565  N
  Si1A      O2        Si2             137.17(13)      4_555  .      4_555  N
  Si1A      O2        Al1B                   0.0      4_555  .      4_555  N
  Si2       O2        Al1B            137.17(13)      4_555  .      4_555  N
  Si2       O3        Si3             132.56(12)      4_555  .      1_555  N
  Si2       O3        Na1             106.37(10)      4_555  .     -2_565  N
  Si3       O3        Na1             119.35(12)      1_555  .     -2_565  N
  Si3       O4        Si3                  180.0      2_655  .     -2_556  N
  Si3       O5        Be1             126.92(20)      1_555  .      1_555  N
  Si3       O5        Na1              120.15(9)      1_555  .     -2_566  N
  Si3       O5        Na1              120.15(9)      1_555  .     -3_556  N
  Be1       O5        Na1              92.38(12)      1_555  .     -2_566  N
  Be1       O5        Na1              92.38(12)      1_555  .     -3_556  N
  Na1       O5        Na1              97.27(13)     -2_566  .     -3_556  N
  Be1       F         Na1              119.38(9)      1_555  .     -1_665  N
  Be1       F         Na1              119.36(9)      1_555  .     -2_565  N
  Be1       F         Na1              119.36(9)      1_555  .     -3_555  N
  Na1       F         Na1              98.01(11)     -1_665  .     -2_565  N
  Na1       F         Na1              98.01(11)     -1_665  .     -3_555  N
  Na1       F         Na1              97.98(11)     -2_565  .     -3_555  N
  Si1A      Na2(O6)   Si1A                 120.0      1_555  .      2_555  N
  Si1A      Na2(O6)   Si1A                 120.0      1_555  .      3_555  N
  Si1A      Na2(O6)   Si1A                  60.0      1_555  .      4_555  N
  Si1A      Na2(O6)   Si1A                  60.0      1_555  .      5_555  N
  Si1A      Na2(O6)   Si1A                 180.0      1_555  .      6_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      1_555  .      1_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      1_555  .      1_556  N
  Si1A      Na2(O6)   O1             147.884(20)      1_555  .      1_545  N
  Si1A      Na2(O6)   O1              32.116(20)      1_555  .      2_665  N
  Si1A      Na2(O6)   O1                    90.0      1_555  .      3_455  N
  Si1A      Na2(O6)   O1              32.116(20)      1_555  .     -1_566  N
  Si1A      Na2(O6)   O1             147.884(20)      1_555  .     -2_446  N
  Si1A      Na2(O6)   O1                    90.0      1_555  .     -3_656  N
  Si1A      Na2(O6)   Al1B                   0.0      1_555  .      1_555  N
  Si1A      Na2(O6)   Al1B                 120.0      1_555  .      2_555  N
  Si1A      Na2(O6)   Al1B                 120.0      1_555  .      3_555  N
  Si1A      Na2(O6)   Al1B                  60.0      1_555  .      4_555  N
  Si1A      Na2(O6)   Al1B                  60.0      1_555  .      5_555  N
  Si1A      Na2(O6)   Al1B                 180.0      1_555  .      6_555  N
  Si1A      Na2(O6)   Si1A                 120.0      2_555  .      3_555  N
  Si1A      Na2(O6)   Si1A                 180.0      2_555  .      4_555  N
  Si1A      Na2(O6)   Si1A                  60.0      2_555  .      5_555  N
  Si1A      Na2(O6)   Si1A                  60.0      2_555  .      6_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      2_555  .      1_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      2_555  .      1_556  N
  Si1A      Na2(O6)   O1                    90.0      2_555  .      1_545  N
  Si1A      Na2(O6)   O1             147.884(20)      2_555  .      2_665  N
  Si1A      Na2(O6)   O1              32.116(20)      2_555  .      3_455  N
  Si1A      Na2(O6)   O1                    90.0      2_555  .     -1_566  N
  Si1A      Na2(O6)   O1              32.116(20)      2_555  .     -2_446  N
  Si1A      Na2(O6)   O1             147.884(20)      2_555  .     -3_656  N
  Si1A      Na2(O6)   Al1B                 120.0      2_555  .      1_555  N
  Si1A      Na2(O6)   Al1B                   0.0      2_555  .      2_555  N
  Si1A      Na2(O6)   Al1B                 120.0      2_555  .      3_555  N
  Si1A      Na2(O6)   Al1B                 180.0      2_555  .      4_555  N
  Si1A      Na2(O6)   Al1B                  60.0      2_555  .      5_555  N
  Si1A      Na2(O6)   Al1B                  60.0      2_555  .      6_555  N
  Si1A      Na2(O6)   Si1A                  60.0      3_555  .      4_555  N
  Si1A      Na2(O6)   Si1A                 180.0      3_555  .      5_555  N
  Si1A      Na2(O6)   Si1A                  60.0      3_555  .      6_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      3_555  .      1_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      3_555  .      1_556  N
  Si1A      Na2(O6)   O1              32.116(20)      3_555  .      1_545  N
  Si1A      Na2(O6)   O1                    90.0      3_555  .      2_665  N
  Si1A      Na2(O6)   O1             147.884(20)      3_555  .      3_455  N
  Si1A      Na2(O6)   O1             147.884(20)      3_555  .     -1_566  N
  Si1A      Na2(O6)   O1                    90.0      3_555  .     -2_446  N
  Si1A      Na2(O6)   O1              32.116(20)      3_555  .     -3_656  N
  Si1A      Na2(O6)   Al1B                 120.0      3_555  .      1_555  N
  Si1A      Na2(O6)   Al1B                 120.0      3_555  .      2_555  N
  Si1A      Na2(O6)   Al1B                   0.0      3_555  .      3_555  N
  Si1A      Na2(O6)   Al1B                  60.0      3_555  .      4_555  N
  Si1A      Na2(O6)   Al1B                 180.0      3_555  .      5_555  N
  Si1A      Na2(O6)   Al1B                  60.0      3_555  .      6_555  N
  Si1A      Na2(O6)   Si1A                 120.0      4_555  .      5_555  N
  Si1A      Na2(O6)   Si1A                 120.0      4_555  .      6_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      4_555  .      1_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      4_555  .      1_556  N
  Si1A      Na2(O6)   O1                    90.0      4_555  .      1_545  N
  Si1A      Na2(O6)   O1              32.116(20)      4_555  .      2_665  N
  Si1A      Na2(O6)   O1             147.884(20)      4_555  .      3_455  N
  Si1A      Na2(O6)   O1                    90.0      4_555  .     -1_566  N
  Si1A      Na2(O6)   O1             147.884(20)      4_555  .     -2_446  N
  Si1A      Na2(O6)   O1              32.116(20)      4_555  .     -3_656  N
  Si1A      Na2(O6)   Al1B                  60.0      4_555  .      1_555  N
  Si1A      Na2(O6)   Al1B                 180.0      4_555  .      2_555  N
  Si1A      Na2(O6)   Al1B                  60.0      4_555  .      3_555  N
  Si1A      Na2(O6)   Al1B                   0.0      4_555  .      4_555  N
  Si1A      Na2(O6)   Al1B                 120.0      4_555  .      5_555  N
  Si1A      Na2(O6)   Al1B                 120.0      4_555  .      6_555  N
  Si1A      Na2(O6)   Si1A                 120.0      5_555  .      6_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      5_555  .      1_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      5_555  .      1_556  N
  Si1A      Na2(O6)   O1             147.884(20)      5_555  .      1_545  N
  Si1A      Na2(O6)   O1                    90.0      5_555  .      2_665  N
  Si1A      Na2(O6)   O1              32.116(20)      5_555  .      3_455  N
  Si1A      Na2(O6)   O1              32.116(20)      5_555  .     -1_566  N
  Si1A      Na2(O6)   O1                    90.0      5_555  .     -2_446  N
  Si1A      Na2(O6)   O1             147.884(20)      5_555  .     -3_656  N
  Si1A      Na2(O6)   Al1B                  60.0      5_555  .      1_555  N
  Si1A      Na2(O6)   Al1B                  60.0      5_555  .      2_555  N
  Si1A      Na2(O6)   Al1B                 180.0      5_555  .      3_555  N
  Si1A      Na2(O6)   Al1B                 120.0      5_555  .      4_555  N
  Si1A      Na2(O6)   Al1B                   0.0      5_555  .      5_555  N
  Si1A      Na2(O6)   Al1B                 120.0      5_555  .      6_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      6_555  .      1_555  N
  Si1A      Na2(O6)   K1(Na2)               90.0      6_555  .      1_556  N
  Si1A      Na2(O6)   O1              32.116(20)      6_555  .      1_545  N
  Si1A      Na2(O6)   O1             147.884(20)      6_555  .      2_665  N
  Si1A      Na2(O6)   O1                    90.0      6_555  .      3_455  N
  Si1A      Na2(O6)   O1             147.884(20)      6_555  .     -1_566  N
  Si1A      Na2(O6)   O1              32.116(20)      6_555  .     -2_446  N
  Si1A      Na2(O6)   O1                    90.0      6_555  .     -3_656  N
  Si1A      Na2(O6)   Al1B                 180.0      6_555  .      1_555  N
  Si1A      Na2(O6)   Al1B                  60.0      6_555  .      2_555  N
  Si1A      Na2(O6)   Al1B                  60.0      6_555  .      3_555  N
  Si1A      Na2(O6)   Al1B                 120.0      6_555  .      4_555  N
  Si1A      Na2(O6)   Al1B                 120.0      6_555  .      5_555  N
  Si1A      Na2(O6)   Al1B                   0.0      6_555  .      6_555  N
  K1(Na2)   Na2(O6)   K1(Na2)              180.0      1_555  .      1_556  N
  K1(Na2)   Na2(O6)   O1                77.96(6)      1_555  .      1_545  N
  K1(Na2)   Na2(O6)   O1                77.96(6)      1_555  .      2_665  N
  K1(Na2)   Na2(O6)   O1                77.96(6)      1_555  .      3_455  N
  K1(Na2)   Na2(O6)   O1               102.04(6)      1_555  .     -1_566  N
  K1(Na2)   Na2(O6)   O1               102.04(6)      1_555  .     -2_446  N
  K1(Na2)   Na2(O6)   O1               102.04(6)      1_555  .     -3_656  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_555  .      1_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_555  .      2_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_555  .      3_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_555  .      4_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_555  .      5_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_555  .      6_555  N
  K1(Na2)   Na2(O6)   O1               102.04(6)      1_556  .      1_545  N
  K1(Na2)   Na2(O6)   O1               102.04(6)      1_556  .      2_665  N
  K1(Na2)   Na2(O6)   O1               102.04(6)      1_556  .      3_455  N
  K1(Na2)   Na2(O6)   O1                77.96(6)      1_556  .     -1_566  N
  K1(Na2)   Na2(O6)   O1                77.96(6)      1_556  .     -2_446  N
  K1(Na2)   Na2(O6)   O1                77.96(6)      1_556  .     -3_656  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_556  .      1_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_556  .      2_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_556  .      3_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_556  .      4_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_556  .      5_555  N
  K1(Na2)   Na2(O6)   Al1B                  90.0      1_556  .      6_555  N
  O1        Na2(O6)   O1               115.77(4)      1_545  .      2_665  N
  O1        Na2(O6)   O1               115.77(4)      1_545  .      3_455  N
  O1        Na2(O6)   O1                   180.0      1_545  .     -1_566  N
  O1        Na2(O6)   O1                64.23(4)      1_545  .     -2_446  N
  O1        Na2(O6)   O1                64.23(4)      1_545  .     -3_656  N
  O1        Na2(O6)   Al1B           147.884(20)      1_545  .      1_555  N
  O1        Na2(O6)   Al1B                  90.0      1_545  .      2_555  N
  O1        Na2(O6)   Al1B            32.116(20)      1_545  .      3_555  N
  O1        Na2(O6)   Al1B                  90.0      1_545  .      4_555  N
  O1        Na2(O6)   Al1B           147.884(20)      1_545  .      5_555  N
  O1        Na2(O6)   Al1B            32.116(20)      1_545  .      6_555  N
  O1        Na2(O6)   O1               115.77(4)      2_665  .      3_455  N
  O1        Na2(O6)   O1                64.23(4)      2_665  .     -1_566  N
  O1        Na2(O6)   O1                   180.0      2_665  .     -2_446  N
  O1        Na2(O6)   O1                64.23(4)      2_665  .     -3_656  N
  O1        Na2(O6)   Al1B            32.116(20)      2_665  .      1_555  N
  O1        Na2(O6)   Al1B           147.884(20)      2_665  .      2_555  N
  O1        Na2(O6)   Al1B                  90.0      2_665  .      3_555  N
  O1        Na2(O6)   Al1B            32.116(20)      2_665  .      4_555  N
  O1        Na2(O6)   Al1B                  90.0      2_665  .      5_555  N
  O1        Na2(O6)   Al1B           147.884(20)      2_665  .      6_555  N
  O1        Na2(O6)   O1                64.23(4)      3_455  .     -1_566  N
  O1        Na2(O6)   O1                64.23(4)      3_455  .     -2_446  N
  O1        Na2(O6)   O1                   180.0      3_455  .     -3_656  N
  O1        Na2(O6)   Al1B                  90.0      3_455  .      1_555  N
  O1        Na2(O6)   Al1B            32.116(20)      3_455  .      2_555  N
  O1        Na2(O6)   Al1B           147.884(20)      3_455  .      3_555  N
  O1        Na2(O6)   Al1B           147.884(20)      3_455  .      4_555  N
  O1        Na2(O6)   Al1B            32.116(20)      3_455  .      5_555  N
  O1        Na2(O6)   Al1B                  90.0      3_455  .      6_555  N
  O1        Na2(O6)   O1               115.77(4)     -1_566  .     -2_446  N
  O1        Na2(O6)   O1               115.77(4)     -1_566  .     -3_656  N
  O1        Na2(O6)   Al1B            32.116(20)     -1_566  .      1_555  N
  O1        Na2(O6)   Al1B                  90.0     -1_566  .      2_555  N
  O1        Na2(O6)   Al1B           147.884(20)     -1_566  .      3_555  N
  O1        Na2(O6)   Al1B                  90.0     -1_566  .      4_555  N
  O1        Na2(O6)   Al1B            32.116(20)     -1_566  .      5_555  N
  O1        Na2(O6)   Al1B           147.884(20)     -1_566  .      6_555  N
  O1        Na2(O6)   O1               115.77(4)     -2_446  .     -3_656  N
  O1        Na2(O6)   Al1B           147.884(20)     -2_446  .      1_555  N
  O1        Na2(O6)   Al1B            32.116(20)     -2_446  .      2_555  N
  O1        Na2(O6)   Al1B                  90.0     -2_446  .      3_555  N
  O1        Na2(O6)   Al1B           147.884(20)     -2_446  .      4_555  N
  O1        Na2(O6)   Al1B                  90.0     -2_446  .      5_555  N
  O1        Na2(O6)   Al1B            32.116(20)     -2_446  .      6_555  N
  O1        Na2(O6)   Al1B                  90.0     -3_656  .      1_555  N
  O1        Na2(O6)   Al1B           147.884(20)     -3_656  .      2_555  N
  O1        Na2(O6)   Al1B            32.116(20)     -3_656  .      3_555  N
  O1        Na2(O6)   Al1B            32.116(20)     -3_656  .      4_555  N
  O1        Na2(O6)   Al1B           147.884(20)     -3_656  .      5_555  N
  O1        Na2(O6)   Al1B                  90.0     -3_656  .      6_555  N
  Al1B      Na2(O6)   Al1B                 120.0      1_555  .      2_555  N
  Al1B      Na2(O6)   Al1B                 120.0      1_555  .      3_555  N
  Al1B      Na2(O6)   Al1B                  60.0      1_555  .      4_555  N
  Al1B      Na2(O6)   Al1B                  60.0      1_555  .      5_555  N
  Al1B      Na2(O6)   Al1B                 180.0      1_555  .      6_555  N
  Al1B      Na2(O6)   Al1B                 120.0      2_555  .      3_555  N
  Al1B      Na2(O6)   Al1B                 180.0      2_555  .      4_555  N
  Al1B      Na2(O6)   Al1B                  60.0      2_555  .      5_555  N
  Al1B      Na2(O6)   Al1B                  60.0      2_555  .      6_555  N
  Al1B      Na2(O6)   Al1B                  60.0      3_555  .      4_555  N
  Al1B      Na2(O6)   Al1B                 180.0      3_555  .      5_555  N
  Al1B      Na2(O6)   Al1B                  60.0      3_555  .      6_555  N
  Al1B      Na2(O6)   Al1B                 120.0      4_555  .      5_555  N
  Al1B      Na2(O6)   Al1B                 120.0      4_555  .      6_555  N
  Al1B      Na2(O6)   Al1B                 120.0      5_555  .      6_555  N
  O1        Al1B      O1              110.25(23)      2_665  .     -1_566  N
  O1        Al1B      O2              111.70(11)      2_665  .      4_555  N
  O1        Al1B      O2              107.63(11)      2_665  .     -3_556  N
  O1        Al1B      Na2(O6)          55.12(12)      2_665  .      1_555  N
  O1        Al1B      O2              107.63(11)     -1_566  .      4_555  N
  O1        Al1B      O2              111.70(11)     -1_566  .     -3_556  N
  O1        Al1B      Na2(O6)          55.12(12)     -1_566  .      1_555  N
  O2        Al1B      O2              107.95(17)      4_555  .     -3_556  N
  O2        Al1B      Na2(O6)          126.03(9)      4_555  .      1_555  N
  O2        Al1B      Na2(O6)          126.03(9)     -3_556  .      1_555  N
data_LEIFITE_s_01


_reflns_number_total                   4909
_reflns_limit_h_min                    -18
_reflns_limit_h_max                    18
_reflns_limit_k_min                    -17
_reflns_limit_k_max                    12
_reflns_limit_l_min                    -6
_reflns_limit_l_max                    5
_reflns_d_resolution_high              0.767
_reflns_d_resolution_low               6.201

# Powder diffraction data for histogram  2
data_LEIFITE_p_02

_pd_block_id
  2008-08-02T18:57|LEIFITE_H_02|Alexandra_Lieb|
#==============================================================================
# 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  2008-08-02T18:57|LEIFITE_phase1|Alexandra_Lieb||
          ?
;
 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)   =  340.150 #2(GV)   = -504.781 #3(GW)   =  384.325
 #4(LX)   =    7.971 #5(LY)   =    0.631 #6(trns) =    0.000
 #7(asym) =  -7.6953 #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 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.01000

loop_ _atom_type_symbol
      _atom_type_scat_length_neutron
      _atom_type_scat_source
  Si   0.4149
  International_Tables_Vol_C
  Be   0.7790
  International_Tables_Vol_C
  Na   0.3630
  International_Tables_Vol_C
  O   0.5803
  International_Tables_Vol_C
  K   0.3670
  International_Tables_Vol_C
  Al   0.3449
  International_Tables_Vol_C
  F   0.5654
  International_Tables_Vol_C
_diffrn_radiation_probe                neutron
_diffrn_radiation_wavelength           1.8678
_pd_proc_ls_prof_R_factor              0.0070
_pd_proc_ls_prof_wR_factor             0.0096
_pd_proc_ls_prof_wR_expected           0.0016
_refine_ls_R_Fsqd_factor               0.08233

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    46597.6     2:   -3302.08     3:    2100.99     4:    486.297    
      5:   -919.029     6:   -611.843     7:    300.252     8:    369.690    
      9:   -166.565    10:   -166.968    
;

_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                 2008-08-02T18:57:30
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              0.0
_pd_meas_2theta_range_max              157.2
_pd_meas_2theta_range_inc              0.1
_pd_proc_2theta_range_min              -0.1837
_pd_proc_2theta_range_max              157.0163
_pd_proc_2theta_range_inc              0.1

loop_
      _pd_meas_intensity_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
   489080(240)   .            .        .
   459210(230)   .            .        .
   429330(230)   .            .        .
   399460(220)   .            .        .
   369590(210)   .            .        .
   339720(200)   .            .        .
   309850(190)   .            .        .
   279980(180)   .            .        .
   250100(170)   .            .        .
   215480(160)   .            .        .
   210080(160)   .            .        .
   254200(170)   .            .        .
   287780(190)   .            .        .
   243460(170)   .            .        .
   152740(130)   .            .        .
   80540(97)     .            .        .
   44956(72)     .            .        .
   33783(63)     .            .        .
   27420(57)     .            .        .
   23473(53)     .            .        .
   21928(51)     .            .        .
   21775(51)     .            .        .
   21999(51)     .            .        .
   20650(49)     .            .        .
   19562(48)     .            .        .
   19014(48)     .            .        .
   19094(48)     .            .        .
   19435(48)     .            .        .
   20020(49)     .            .        .
   20459(49)     .            .        .
   21144(52)     .            .        .
   21538(50)     .            .        .
   22108(52)     .            .        .
   22468(52)     .            .        .
   22982(52)     .            .        .
   23432(54)     .            .        .
   23706(54)     .            .        .
   23788(54)     .            .        .
   23860(54)     .            .        .
   23696(53)     .            .        .
   23604(53)     .            .        .
   23346(53)     .            .        .
   23214(52)     .            .        .
   23088(53)     .            .        .
   22824(52)     .            .        .
   22727(52)     .            .        .
   22683(52)     .            .        .
   22594(52)     .            .        .
   22583(52)     .            .        .
   22689(52)     .            .        .
   22870(52)     .            .        .
   23003(52)     .            .        .
   23193(52)     .            .        .
   23513(53)     .            .        .
   24142(54)     .            .        .
   24936(54)     .            .        .
   25828(55)     .            .        .
   26809(56)     .            .        .
   27776(58)     .            .        .
   28536(58)     .            .        .
   30001(60)     .            .        .
   30804(60)     .            .        .
   32019(62)     .            .        .
   33218(63)     .            .        .
   34486(64)     .            .        .
   35598(65)     .            .        .
   36848(66)     .            .        .
   38028(68)     .            .        .
   39177(70)     .            .        .
   40462(71)     .            .        .
   41702(71)     .            .        .
   42785(72)     .            .        .
   43443(72)     .            .        .
   44136(73)     .            .        .
   44690(73)     .            .        .
   45376(74)     .            .        .
   46011(74)     .            .        .
   46487(74)     .            .        .
   47147(75)     .            .        .
   47700(76)     .            .        .
   48220(75)     .            .        .
   49074(76)     .            .        .
   50687(78)     .            .        .
   51076(78)     .            .        .
   52815(79)     .            .        .
   54468(80)     .            .        .
   56623(82)     .            .        .
   58987(83)     .            .        .
   60918(85)     .            .        .
   61333(85)     .            .        .
   60075(85)     .            .        .
   57812(83)     .            .        .
   55338(81)     .            .        .
   53673(80)     .            .        .
   52875(80)     .            .        .
   52494(79)     .            .        .
   52519(79)     .            .        .
   52769(80)     .            .        .
   52775(80)     .            .        .
   52682(80)     .            .        .
   52461(81)     .            .        .
   52062(80)     .            .        .
   52420(80)     .            .        .
   52260(79)     .            .        .
   52138(79)     .            .        .
   52038(79)     .            .        .
   52162(79)     .            .        .
   51802(79)     .            .        .
   51982(79)     .            .        .
   52057(79)     .            .        .
   51849(78)     .            .        .
   52002(79)     .            .        .
   52005(78)     .            .        .
   51893(78)     .            .        .
   51978(79)     .            .        .
   51970(78)     .            .        .
   52010(78)     .            .        .
   51936(78)     .            .        .
   51868(79)     .            .        .
   51900(78)     .            .        .
   51881(78)     .            .        .
   51724(78)      0.0         52648.   .
   51931(79)      0.0         52598.   .
   51703(78)      0.0         52549.   .
   51995(78)      0.0         52502.   .
   52007(79)      0.0         52456.   .
   51976(79)      0.0         52412.   .
   52162(79)      0.0         52368.   .
   51881(79)      0.0         52326.   .
   52020(79)      0.0         52286.   .
   51990(79)      0.0         52246.   .
   52069(80)      0.0         52208.   .
   51922(80)      0.0         52171.   .
   52023(81)      0.0         52135.   .
   52005(79)      0.0         52100.   .
   52065(79)      0.0         52066.   .
   52102(79)      0.0         52033.   .
   52064(79)      0.0         52001.   .
   51957(79)      0.0         51970.   .
   51864(78)      0.0         51940.   .
   51991(79)      0.0         51911.   .
   51902(78)      0.0         51883.   .
   52075(78)      0.0         51855.   .
   52052(78)      0.0         51829.   .
   51958(78)      0.0         51803.   .
   52015(78)      0.0         51779.   .
   51719(82)      0.0         51755.   .
   51821(77)      0.0         51731.   .
   51434(77)      0.0         51709.   .
   51306(77)      0.0         51687.   .
   51370(78)      0.0         51666.   .
   51081(78)      0.0         51646.   .
   50896(78)      0.0         51626.   .
   51054(78)      0.0         51607.   .
   50900(78)      0.0         51588.   .
   50913(78)      0.0         51570.   .
   50630(77)      0.0         51553.   .
   50957(78)      0.0         51536.   .
   50772(78)      0.0         51520.   .
   50920(78)      0.0         51504.   .
   50940(78)      0.0         51489.   .
   50980(78)      0.0         51474.   .
   51208(78)      0.0         51460.   .
   51164(78)      0.0         51446.   .
   51197(81)      0.0         51433.   .
   51391(78)      0.0         51420.   .
   51320(80)      0.0         51407.   .
   51573(79)      0.0         51395.   .
   51318(79)      0.0         51383.   .
   51519(78)      0.0         51372.   .
   51199(78)      0.0         51361.   .
   51615(78)      0.0         51350.   .
   51403(79)      0.0         51339.   .
   51239(77)      0.0         51329.   .
   51486(79)      0.0         51320.   .
   51403(77)      0.0         51310.   .
   51196(78)      0.0         51301.   .
   51429(78)      0.0         51292.   .
   51433(78)      0.0         51283.   .
   51227(78)      0.0         51274.   .
   51179(78)      0.0         51266.   .
   51400(78)      0.0         51258.   .
   51169(78)      0.0         51250.   .
   51074(78)      0.0         51243.   .
   51265(79)      0.0         51235.   .
   51138(76)      0.0         51228.   .
   51307(79)      0.0         51221.   .
   51058(78)      0.0         51214.   .
   51089(78)      0.0         51207.   .
   50797(78)      0.0         51200.   .
   51054(78)      0.0         51193.   .
   51012(78)      0.0         51187.   .
   50950(78)      0.0         51180.   .
   51063(78)      0.0         51174.   .
   50945(78)      0.0         51168.   .
   51007(78)      0.0         51162.   .
   50868(79)      0.0         51156.   .
   50853(80)      0.0         51150.   .
   51081(79)      0.0         51144.   .
   51171(78)      0.0001644   51138.   51138.
   51304(79)      0.0001602   51132.   51132.
   51081(78)      0.0001644   51127.   51127.
   51023(78)      0.0001644   51121.   51121.
   51259(78)      0.0001644   51115.   51115.
   51029(78)      0.0001644   51110.   51110.
   51313(78)      0.0001644   51104.   51104.
   51279(78)      0.0001644   51099.   51099.
   51196(78)      0.0001644   51093.   51093.
   51214(78)      0.0001644   51087.   51087.
   51131(78)      0.0001644   51082.   51082.
   51290(78)      0.0001644   51076.   51076.
   51175(78)      0.0001644   51071.   51071.
   51173(78)      0.0001644   51065.   51065.
   51196(78)      0.0001644   51059.   51064.
   51001(78)      0.0001644   51054.   51059.
   51163(78)      0.0001644   51048.   51055.
   51085(78)      0.0001644   51042.   51050.
   51272(78)      0.0001644   51037.   51047.
   51196(78)      0.0001644   51031.   51044.
   51198(78)      0.0001644   51025.   51047.
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   47180(75)      0.0001778   46580.   46931.
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   50660(77)      0.0001687   46498.   50658.
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   45935(73)      0.0001877   46222.   46474.
   46054(74)      0.0001826   46200.   46450.
   46121(74)      0.0001826   46178.   46627.
   46284(74)      0.0001826   46156.   46850.
   46328(74)      0.0001826   46134.   46958.
   46262(74)      0.0001826   46112.   46870.
   46398(74)      0.0001826   46090.   46795.
   46658(74)      0.0001826   46067.   47109.
   48009(75)      0.0001778   46045.   48396.
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   54236(80)      0.0001562   46000.   54502.
   56031(82)      0.0001487   45977.   56352.
   54562(82)      0.0001487   45954.   54855.
   51459(79)      0.0001602   45932.   51739.
   48692(77)      0.0001687   45909.   49021.
   47180(72)      0.0001929   45886.   47451.
   47131(72)      0.0001929   45863.   46909.
   47905(81)      0.0001524   45840.   47223.
   49213(87)      0.0001321   45817.   48339.
   50344(81)      0.0001524   45794.   49816.
   50756(73)      0.0001877   45771.   50484.
   49715(75)      0.0001778   45747.   49528.
   48141(75)      0.0001778   45724.   47927.
   47228(75)      0.0001778   45701.   46673.
   46841(74)      0.0001826   45677.   46100.
   46391(74)      0.0001826   45654.   45890.
   46187(74)      0.0001826   45630.   45855.
   46109(74)      0.0001826   45606.   45944.
   46531(74)      0.0001826   45583.   46208.
   46881(75)      0.0001778   45559.   46680.
   47086(75)      0.0001778   45535.   47193.
   47292(75)      0.0001778   45512.   47519.
   47142(75)      0.0001778   45488.   47413.
   46721(75)      0.0001778   45464.   46871.
   46267(74)      0.0001826   45440.   46237.
   46003(74)      0.0001826   45416.   45817.
   45914(74)      0.0001826   45392.   45653.
   45912(74)      0.0001826   45368.   45715.
   46270(74)      0.0001826   45344.   46069.
   46911(75)      0.0001778   45320.   46776.
   47607(75)      0.0001778   45296.   47613.
   47743(76)      0.0001731   45271.   47842.
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   45999(75)      0.0001778   45223.   46433.
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   45329(74)      0.0001826   45174.   45668.
   45165(73)      0.0001877   45150.   45584.
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   45919(74)      0.0001826   45102.   45887.
   47210(74)      0.0001826   45077.   46785.
   48578(76)      0.0001731   45053.   48392.
   49519(76)      0.0001731   45028.   50025.
   49695(76)      0.0001731   45004.   50251.
   48413(75)      0.0001778   44979.   48891.
   47145(74)      0.0001826   44955.   47651.
   46976(74)      0.0001826   44931.   47597.
   48420(75)      0.0001778   44906.   48784.
   49580(76)      0.0001731   44882.   50054.
   49392(76)      0.0001731   44857.   49822.
   47658(74)      0.0001826   44833.   48227.
   45940(73)      0.0001877   44808.   46663.
   45142(73)      0.0001877   44784.   45841.
   45089(73)      0.0001877   44759.   45786.
   46178(73)      0.0001877   44735.   46592.
   48462(75)      0.0001778   44710.   48673.
   51414(78)      0.0001644   44686.   51696.
   53166(79)      0.0001602   44661.   53787.
   52125(78)      0.0001644   44637.   52793.
   49323(76)      0.0001731   44613.   49976.
   47349(75)      0.0001778   44588.   47830.
   47240(75)      0.0001778   44564.   47364.
   48026(75)      0.0001778   44539.   48025.
   48823(76)      0.0001731   44515.   48770.
   48839(76)      0.0001731   44491.   48786.
   48104(76)      0.0001731   44466.   47948.
   47028(76)      0.0001731   44442.   46950.
   46385(75)      0.0001778   44418.   46179.
   45971(74)      0.0001826   44393.   45791.
   45993(74)      0.0001826   44369.   45484.
   45629(74)      0.0001826   44345.   45178.
   45436(73)      0.0001877   44321.   44896.
   45123(73)      0.0001877   44297.   44756.
   45512(73)      0.0001877   44273.   44861.
   46353(74)      0.0001826   44249.   45451.
   48514(75)      0.0001778   44225.   46965.
   51365(78)      0.0001644   44201.   49446.
   52822(79)      0.0001602   44177.   51710.
   51943(78)      0.0001644   44153.   51583.
   49707(76)      0.0         44129.   .
   49877(77)      0.0         44105.   .
   53450(79)      0.0         44081.   .
   55628(81)      0.0         44058.   .
   52769(78)      0.0         44034.   .
   48087(75)      0.0         44010.   .
   45257(73)      0.0         43987.   .
   44450(72)      0.0001929   43963.   44486.
   44356(72)      0.0001929   43940.   44661.
   44738(72)      0.0001929   43917.   44975.
   45222(72)      0.0001929   43893.   45129.
   45238(72)      0.0001929   43870.   45123.
   45325(72)      0.0001929   43847.   45155.
   45616(72)      0.0001929   43824.   45381.
   45702(66)      0.0002296   43801.   45565.
   45050(110)     0.0000842   43778.   45717.
   45519(96)      0.0001085   43755.   46124.
   46327(70)      0.0002041   43732.   46702.
   46387(68)      0.0002163   43709.   46691.
   45088(86)      0.0001352   43687.   45867.
   45694(80)      0.0         43664.   .
   49025(76)      0.0         43642.   .
   53660(80)      0.0         43619.   .
   55145(81)      0.0         43597.   .
   52809(79)      0.0         43575.   .
   50360(77)      0.0         43553.   .
   49811(77)      0.0         43530.   .
   49204(76)      0.0001731   43509.   49061.
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   46083(73)      0.0001877   43465.   46090.
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   60651(85)      0.0001384   42792.   61372.
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   45082(73)      0.0001877   42256.   44743.
   47255(75)      0.0001778   42244.   46406.
   48645(76)      0.0001731   42233.   47563.
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   43939(74)      0.0001826   42100.   44313.
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   44483(73)      0.0001877   42084.   44598.
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   44977(73)      0.0001877   42069.   45081.
   45925(74)      0.0001826   42062.   46247.
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   46122(73)      0.0001877   42048.   46519.
   44774(73)      0.0001877   42042.   45159.
   43549(72)      0.0001929   42035.   43798.
   42652(71)      0.0001984   42029.   42996.
   42342(71)      0.0001984   42023.   42717.
   42500(71)      0.0001984   42017.   42827.
   43046(72)      0.0001929   42012.   43337.
   44040(72)      0.0001929   42006.   44391.
   45505(73)      0.0001877   42001.   45815.
   47442(75)      0.0001778   41996.   47243.
   49519(77)      0.0001687   41991.   48814.
   51447(78)      0.0001644   41987.   51269.
   53792(80)      0.0001562   41982.   54002.
   54617(81)      0.0001524   41978.   54309.
   51726(78)      0.0001644   41974.   51291.
   47433(75)      0.0001778   41970.   47562.
   44806(73)      0.0001877   41967.   45233.
   44139(73)      0.0001877   41963.   44762.
   45206(73)      0.0001877   41960.   45667.
   46923(75)      0.0001778   41957.   47168.
   48447(76)      0.0001731   41954.   48454.
   49051(77)      0.0001687   41952.   49192.
   48455(77)      0.0001687   41950.   48809.
   46710(75)      0.0001778   41947.   47118.
   44441(74)      0.0001826   41945.   45001.
   42845(73)      0.0001877   41944.   43575.
   42195(72)      0.0001929   41942.   42875.
   42015(71)      0.0001984   41941.   42687.
   42484(71)      0.0001984   41940.   42866.
   43469(72)      0.0001929   41939.   43574.
   45627(74)      0.0001826   41938.   45396.
   49012(77)      0.0001687   41938.   48736.
   52703(79)      0.0001602   41937.   52875.
   54914(81)      0.0001524   41937.   55190.
   53441(80)      0.0001562   41937.   53392.
   49382(77)      0.0001687   41938.   49489.
   45916(74)      0.0001826   41938.   46372.
   44649(73)      0.0001877   41939.   45164.
   45003(73)      0.0001877   41940.   45404.
   45754(74)      0.0001826   41941.   45945.
   45809(74)      0.0001826   41942.   45819.
   44915(73)      0.0001877   41944.   45000.
   43844(72)      0.0001929   41946.   44046.
   43164(72)      0.0001929   41947.   43337.
   42741(71)      0.0001984   41950.   42914.
   42555(71)      0.0001984   41952.   42535.
   42383(71)      0.0001984   41954.   42329.
   42143(71)      0.0001984   41957.   42186.
   42044(71)      0.0001984   41960.   42108.
   42104(71)      0.0001984   41963.   42075.
   42119(71)      0.0001984   41966.   42057.
   42136(71)      0.0001984   41970.   42042.
   42112(71)      0.0001984   41974.   42066.
   42099(71)      0.0001984   41977.   42116.
   42259(71)      0.0001984   41982.   42249.
   42530(72)      0.0001929   41986.   42532.
   43131(73)      0.0001877   41990.   43020.
   43876(74)      0.0001826   41995.   43687.
   44477(74)      0.0001826   42000.   44250.
   44367(73)      0.0001877   42005.   44408.
   43538(72)      0.0001929   42010.   43974.
   42541(71)      0.0001984   42015.   43269.
   41671(70)      0.0         42021.   .
   41120(70)      0.0         42027.   .
   40994(70)      0.0         42033.   .
   41050(70)      0.0         42039.   .
   41238(70)      0.0         42045.   .
   41651(70)      0.0         42052.   .
   42309(71)      0.0001984   42058.   42980.
   43045(71)      0.0001984   42065.   43872.
   44062(72)      0.0001929   42072.   44973.
   45013(73)      0.0001877   42079.   45667.
   45055(73)      0.0001877   42087.   45329.
   43898(72)      0.0001929   42094.   44320.
   42651(71)      0.0001984   42102.   43351.
   42075(71)      0.0001984   42110.   42775.
   41984(70)      0.0002041   42118.   42575.
   42040(71)      0.0001984   42126.   42545.
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   42746(71)      0.0001984   42152.   42960.
   43149(72)      0.0001929   42161.   43510.
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   44819(73)      0.0001877   42179.   45087.
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   46306(75)      0.0001778   42198.   46330.
   47220(75)      0.0001778   42208.   47271.
   48015(76)      0.0001731   42218.   47847.
   48119(77)      0.0001687   42228.   47646.
   47711(77)      0.0001687   42238.   47229.
   47286(77)      0.0001687   42249.   47021.
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   44466(73)      0.0001877   42314.   44741.
   46318(75)      0.0001778   42325.   46583.
   48837(76)      0.0001731   42337.   49156.
   52428(79)      0.0001602   42349.   51574.
   56165(82)      0.0         42360.   .
   56203(82)      0.0         42372.   .
   51541(79)      0.0         42384.   .
   46443(75)      0.0001778   42397.   45555.
   43852(73)      0.0001877   42409.   44015.
   43142(72)      0.0001929   42422.   43242.
   42946(72)      0.0001929   42434.   42937.
   43173(72)      0.0001929   42447.   42820.
   43609(72)      0.0001929   42460.   42823.
   44138(73)      0.0001877   42473.   42825.
   44497(73)      0.0001877   42486.   42858.
   44593(73)      0.0001877   42499.   42942.
   44619(73)      0.0001877   42513.   43170.
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   46143(75)      0.0001778   45115.   46028.
   46095(75)      0.0001778   45106.   46094.
   46316(75)      0.0001778   45097.   46203.
   46448(75)      0.0001778   45087.   46351.
   46729(75)      0.0001778   45076.   46519.
   46862(75)      0.0001778   45066.   46695.
   46951(76)      0.0001731   45054.   46852.
   47133(77)      0.0001687   45042.   46999.
   47407(77)      0.0001687   45030.   47127.
   47649(77)      0.0001687   45017.   47245.
   47586(76)      0.0001731   45003.   47368.
   47727(76)      0.0001731   44989.   47506.
   47920(76)      0.0001731   44974.   47658.
   48041(76)      0.0001731   44958.   47810.
   48126(76)      0.0001731   44942.   47941.
   48103(76)      0.0001731   44925.   48028.
   48126(76)      0.0001731   44908.   48038.
   47858(76)      0.0001731   44889.   47954.
   47438(75)      0.0001778   44870.   47766.
   47035(75)      0.0001778   44850.   47492.
   46497(75)      0.0001778   44830.   47158.
   46027(74)      0.0001826   44808.   46816.
   45660(74)      0.0001826   44786.   46487.
   45464(74)      0.0001826   44763.   46193.
   45120(74)      0.0001826   44739.   45943.
   44805(73)      0.0001877   44714.   45740.
   44762(73)      0.0001877   44688.   45582.
   44643(73)     .            .        .
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   2362(17)      .            .        .
   2314(16)      .            .        .
   663(5)        .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
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   0.0(10)       .            .        .
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   0.0(10)       .            .        .
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   0.0(10)       .            .        .
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   0.0(10)       .            .        .
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   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
   0.0(10)       .            .        .
_pd_meas_number_of_points              1573
_pd_proc_number_of_points              1573

_reflns_number_total                   337
_reflns_limit_h_min                    0
_reflns_limit_h_max                    12
_reflns_limit_k_min                    0
_reflns_limit_k_max                    7
_reflns_limit_l_min                    -4
_reflns_limit_l_max                    4
_reflns_d_resolution_high              0.995
_reflns_d_resolution_low               4.838
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
