Supplementary Data for Likhacheva et al.  Deposit AM-13-022; Jan 2013 American Mineralogist

data_REF1_publ

_pd_block_id
  2012-03-28T13:32|REF1|anya|si

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2012-03-28T13:32
_audit_author_name                     anya
_audit_update_record
; 2012-03-28T13:32  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
_refine_ls_shift/su_max                3.55
_refine_ls_shift/su_mean               0.72
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           60
_refine_ls_goodness_of_fit_all         0.23
_refine_ls_number_restraints           26
_refine_ls_matrix_type                 full
#==============================================================================
# 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                         "Mg,Fe-cordierite hochella"
_cell_length_a                         17.1031(15)
_cell_length_b                         9.7455(8)
_cell_length_c                         9.3331(7)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           1555.64(20)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "C c c m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,+z+1/2 
       3 +x,-y,+z+1/2 
       4 -x,-y,+z 
      -1 -x,-y,-z 
      -2 +x,-y,-z+1/2 
      -3 -x,+y,-z+1/2 
      -4 +x,+y,-z 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,+z+1/2 
     103 +x+1/2,-y+1/2,+z+1/2 
     104 -x+1/2,-y+1/2,+z 
    -101 -x+1/2,-y+1/2,-z 
    -102 +x+1/2,-y+1/2,-z+1/2 
    -103 -x+1/2,+y+1/2,-z+1/2 
    -104 +x+1/2,+y+1/2,-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
Mg
Mg      0.1634(11)   0.5          0.25         1.0        Uiso   0.008         8
Si
Si1     0.1925(6)    0.0790(13)   0.0          1.0        Uiso   0.008         8
Si
Si2     0.0          0.5          0.25         1.0        Uiso   0.008         4
Si
Si3    -0.1374(6)    0.2358(11)   0.0          1.0        Uiso   0.008         8
Si
Si4     0.0493(8)    0.3094(9)    0.0          1.0        Uiso   0.008         8
Al
Al      0.25         0.25         0.2513(28)   1.0        Uiso   0.008         8
O 
O1      0.2471(7)    0.1018(17)   0.1438(15)   1.0        Uiso   0.01         16
O 
O2     -0.1681(9)    0.0807(25)   0.0          1.0        Uiso   0.01          8
O 
O3      0.1228(11)   0.1873(17)   0.0          1.0        Uiso   0.01          8
O 
O4      0.0635(8)    0.4160(14)   0.1535(12)   1.0        Uiso   0.01         16
O 
O5     -0.0441(14)   0.2488(15)   0.0          1.0        Uiso   0.01          8
O 
O6     -0.1724(10)   0.3133(12)   0.1427(14)   1.0        Uiso   0.01         16
Na
Na      0.0          0.0          0.0          0.077(9)   Uiso   0.025         4
F 
Ow      0.0          0.0          0.25         0.449(11)  Uiso   0.1           4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Al2 F0.45 Mg2 Na0.08 O18 Si7"
_chemical_formula_weight               597.46
_cell_formula_units_Z                  4

# 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
  Mg        Si2              2.795(18)  .      1_555  N
  Mg        Al               2.851(10)  .      1_555  N
  Mg        Al               2.851(10)  .     -2_565  N
  Mg        O1               2.076(19)  .    104_555  N
  Mg        O1               2.076(19)  .   -103_445  N
  Mg        O4               2.098(20)  .      1_555  N
  Mg        O4               2.098(20)  .     -2_565  N
  Mg        O6               2.082(12)  .      4_565  N
  Mg        O6               2.082(12)  .     -3_555  N
  Si1       Al               3.040(21)  .      1_555  N
  Si1       Al               3.040(21)  .     -4_555  N
  Si1       O1               1.650(14)  .      1_555  N
  Si1       O1               1.650(14)  .     -4_555  N
  Si1       O2               1.612(26)  .      4_555  N
  Si1       O3               1.592(21)  .      1_555  N
  Si1       Na               3.381(10)  .      1_555  N
  Si2       Mg               2.795(18)  .      1_555  N
  Si2       Mg               2.795(18)  .      4_565  N
  Si2       O4               1.631(12)  .      1_555  N
  Si2       O4               1.631(12)  .      4_565  N
  Si2       O4               1.631(12)  .     -2_565  N
  Si2       O4               1.631(12)  .     -3_555  N
  Si3       Al               3.019(21)  .      2_554  N
  Si3       Al               3.019(21)  .     -3_555  N
  Si3       O2               1.599(26)  .      1_555  N
  Si3       O5               1.602(26)  .      1_555  N
  Si3       O6               1.644(14)  .      1_555  N
  Si3       O6               1.644(14)  .     -4_555  N
  Si3       Na               3.287(11)  .      1_555  N
  Si4       O3               1.730(21)  .      1_555  N
  Si4       O4               1.786(12)  .      1_555  N
  Si4       O4               1.786(12)  .     -4_555  N
  Si4       O5               1.703(26)  .      1_555  N
  Si4       Na                3.131(9)  .      1_555  N
  Al        Mg               2.851(10)  .      1_555  N
  Al        Mg               2.851(10)  .    104_555  N
  Al        Si1              3.040(21)  .      1_555  N
  Al        Si1              3.040(21)  .    104_555  N
  Al        Si3              3.019(21)  .      2_555  N
  Al        Si3              3.019(21)  .    103_555  N
  Al        O1               1.759(21)  .      1_555  N
  Al        O1               1.759(21)  .    104_555  N
  Al        O6               1.767(20)  .     -3_555  N
  Al        O6               1.767(20)  .   -102_445  N
  O1        Mg               2.076(19)  .    104_555  N
  O1        Si1              1.650(14)  .      1_555  N
  O1        Al               1.759(21)  .      1_555  N
  O2        Si1              1.612(26)  .      4_555  N
  O2        Si3              1.599(26)  .      1_555  N
  O2        Na               2.980(17)  .      1_555  N
  O3        Si1              1.592(21)  .      1_555  N
  O3        Si4              1.730(21)  .      1_555  N
  O3        Na               2.782(18)  .      1_555  N
  O4        Mg               2.098(20)  .      1_555  N
  O4        Si2              1.631(12)  .      1_555  N
  O4        Si4              1.786(12)  .      1_555  N
  O5        Si3              1.602(26)  .      1_555  N
  O5        Si4              1.703(26)  .      1_555  N
  O5        Na               2.539(16)  .      1_555  N
  O6        Mg               2.082(12)  .      4_565  N
  O6        Si3              1.644(14)  .      1_555  N
  O6        Al               1.767(20)  .     -3_555  N
  Na        Si1              3.381(10)  .      1_555  N
  Na        Si1              3.381(10)  .      4_555  N
  Na        Si3              3.287(11)  .      1_555  N
  Na        Si3              3.287(11)  .      4_555  N
  Na        Si4               3.131(9)  .      1_555  N
  Na        Si4               3.131(9)  .      4_555  N
  Na        O2               2.980(17)  .      1_555  N
  Na        O2               2.980(17)  .      4_555  N
  Na        O3               2.782(18)  .      1_555  N
  Na        O3               2.782(18)  .      4_555  N
  Na        O5               2.539(16)  .      1_555  N
  Na        O5               2.539(16)  .      4_555  N
  Na        Ow             2.33328(17)  .      1_555  N
  Na        Ow             2.33328(17)  .      2_554  N
  Ow        Na             2.33328(17)  .      1_555  N
  Ow        Na             2.33328(17)  .      2_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
  Si2       Mg        Al              121.30(32)      1_555  .      1_555  N
  Si2       Mg        Al              121.30(32)      1_555  .     -2_456  N
  Si2       Mg        O1                137.5(5)      1_555  .    104_555  N
  Si2       Mg        O1                137.5(5)      1_555  .   -103_556  N
  Si2       Mg        O4                 35.5(5)      1_555  .      1_555  N
  Si2       Mg        O4                 35.5(5)      1_555  .     -2_566  N
  Si2       Mg        O6                 94.3(7)      1_555  .      4_565  N
  Si2       Mg        O6                 94.3(7)      1_555  .     -3_556  N
  Al        Mg        Al                117.4(6)      1_555  .     -2_456  N
  Al        Mg        O1                 37.9(6)      1_555  .    104_555  N
  Al        Mg        O1                 91.3(8)      1_555  .   -103_556  N
  Al        Mg        O4                 95.2(4)      1_555  .      1_555  N
  Al        Mg        O4                139.0(6)      1_555  .     -2_566  N
  Al        Mg        O6                135.2(9)      1_555  .      4_565  N
  Al        Mg        O6                 38.1(6)      1_555  .     -3_556  N
  Al        Mg        O1                 91.3(8)     -2_566  .    104_555  N
  Al        Mg        O1                 37.9(6)     -2_566  .   -103_556  N
  Al        Mg        O4                139.0(6)     -2_566  .      1_555  N
  Al        Mg        O4                 95.2(4)     -2_566  .     -2_566  N
  Al        Mg        O6                 38.1(6)     -2_566  .      4_565  N
  Al        Mg        O6                135.2(9)     -2_566  .     -3_556  N
  O1        Mg        O1                85.0(11)    104_555  .   -103_556  N
  O1        Mg        O4                102.1(5)    104_555  .      1_555  N
  O1        Mg        O4                172.8(9)    104_555  .     -2_566  N
  O1        Mg        O6                 97.6(8)    104_555  .      4_565  N
  O1        Mg        O6                 76.0(6)    104_555  .     -3_556  N
  O1        Mg        O4                172.8(9)   -103_556  .      1_555  N
  O1        Mg        O4                102.1(5)   -103_556  .     -2_566  N
  O1        Mg        O6                 76.0(6)   -103_556  .      4_565  N
  O1        Mg        O6                 97.6(8)   -103_556  .     -3_556  N
  O4        Mg        O4                 70.9(9)      1_555  .     -2_566  N
  O4        Mg        O6                101.2(7)      1_555  .      4_565  N
  O4        Mg        O6                 85.7(6)      1_555  .     -3_556  N
  O4        Mg        O6                 85.7(6)     -2_566  .      4_565  N
  O4        Mg        O6                101.2(7)     -2_566  .     -3_556  N
  O6        Mg        O6               171.5(14)      4_565  .     -3_556  N
  O1        Si1       O1               108.9(11)      1_555  .     -4_555  N
  O1        Si1       O2                106.0(8)      1_555  .      4_555  N
  O1        Si1       O3                109.6(8)      1_555  .      1_555  N
  O1        Si1       O2                106.0(8)     -4_555  .      4_555  N
  O1        Si1       O3                109.6(8)     -4_555  .      1_555  N
  O2        Si1       O3               116.5(10)      4_555  .      1_555  N
  Mg        Si2       Mg                   180.0      1_555  .      4_565  N
  Mg        Si2       O4                 48.3(5)      1_555  .      1_555  N
  Mg        Si2       O4                131.7(5)      1_555  .      4_565  N
  Mg        Si2       O4                 48.3(5)      1_555  .     -2_566  N
  Mg        Si2       O4                131.7(5)      1_555  .     -3_556  N
  Mg        Si2       O4                131.7(5)      4_565  .      1_555  N
  Mg        Si2       O4                 48.3(5)      4_565  .      4_565  N
  Mg        Si2       O4                131.7(5)      4_565  .     -2_566  N
  Mg        Si2       O4                 48.3(5)      4_565  .     -3_556  N
  O4        Si2       O4                113.0(8)      1_555  .      4_565  N
  O4        Si2       O4                 96.5(9)      1_555  .     -2_566  N
  O4        Si2       O4                119.7(9)      1_555  .     -3_556  N
  O4        Si2       O4                119.7(9)      4_565  .     -2_566  N
  O4        Si2       O4                 96.5(9)      4_565  .     -3_556  N
  O4        Si2       O4                113.0(8)     -2_566  .     -3_556  N
  O2        Si3       O5               113.7(10)      1_555  .      1_555  N
  O2        Si3       O6                108.4(7)      1_555  .      1_555  N
  O2        Si3       O6                108.4(7)      1_555  .     -4_555  N
  O5        Si3       O6                109.0(8)      1_555  .      1_555  N
  O5        Si3       O6                109.0(8)      1_555  .     -4_555  N
  O6        Si3       O6               108.2(11)      1_555  .     -4_555  N
  O3        Si4       O4                107.6(8)      1_555  .      1_555  N
  O3        Si4       O4                107.6(8)      1_555  .     -4_555  N
  O3        Si4       O5                116.3(9)      1_555  .      1_555  N
  O3        Si4       Na                 62.2(6)      1_555  .      1_555  N
  O4        Si4       O4               106.7(10)      1_555  .     -4_555  N
  O4        Si4       O5                109.2(7)      1_555  .      1_555  N
  O4        Si4       Na                126.6(5)      1_555  .      1_555  N
  O4        Si4       O5                109.2(7)     -4_555  .      1_555  N
  O4        Si4       Na                126.6(5)     -4_555  .      1_555  N
  O5        Si4       Na                 54.1(6)      1_555  .      1_555  N
  Mg        Al        Mg              179.529(9)      1_555  .    104_555  N
  Mg        Al        O1               133.2(10)      1_555  .      1_555  N
  Mg        Al        O1                 46.4(5)      1_555  .    104_555  N
  Mg        Al        O6                 46.6(4)      1_555  .     -3_556  N
  Mg        Al        O6               133.7(10)      1_555  .   -102_556  N
  Mg        Al        O1                 46.4(5)    104_555  .      1_555  N
  Mg        Al        O1               133.2(10)    104_555  .    104_555  N
  Mg        Al        O6               133.7(10)    104_555  .     -3_556  N
  Mg        Al        O6                 46.6(4)    104_555  .   -102_556  N
  O1        Al        O1               110.5(17)      1_555  .    104_555  N
  O1        Al        O6                125.8(6)      1_555  .     -3_556  N
  O1        Al        O6                 93.1(5)      1_555  .   -102_556  N
  O1        Al        O6                 93.1(5)    104_555  .     -3_556  N
  O1        Al        O6                125.8(6)    104_555  .   -102_556  N
  O6        Al        O6               111.9(17)     -3_556  .   -102_556  N
  Mg        O1        Si1              137.9(10)    104_555  .      1_555  N
  Mg        O1        Al                 95.7(8)    104_555  .      1_555  N
  Si1       O1        Al               126.2(11)      1_555  .      1_555  N
  Si1       O2        Si3              175.9(13)      4_555  .      1_555  N
  Si1       O3        Si4              178.0(14)      1_555  .      1_555  N
  Si1       O3        Na                 97.5(8)      1_555  .      1_555  N
  Si4       O3        Na                 84.5(8)      1_555  .      1_555  N
  Mg        O4        Si2                96.3(6)      1_555  .      1_555  N
  Mg        O4        Si4               133.0(9)      1_555  .      1_555  N
  Si2       O4        Si4               130.2(9)      1_555  .      1_555  N
  Si3       O5        Si4              164.3(12)      1_555  .      1_555  N
  Si3       O5        Na                102.7(9)      1_555  .      1_555  N
  Si4       O5        Na                 93.0(9)      1_555  .      1_555  N
  Mg        O6        Si3              139.8(10)      4_565  .      1_555  N
  Mg        O6        Al                 95.3(8)      4_565  .     -3_446  N
  Si3       O6        Al               124.5(10)      1_555  .     -3_446  N
  Si4       Na        Si4                179.972      1_555  .      4_555  N
  Si4       Na        O3                 33.4(4)      1_555  .      1_555  N
  Si4       Na        O3                146.6(4)      1_555  .      4_555  N
  Si4       Na        O5                 32.9(6)      1_555  .      1_555  N
  Si4       Na        O5                147.1(6)      1_555  .      4_555  N
  Si4       Na        Ow                    90.0      1_555  .      1_555  N
  Si4       Na        Ow                    90.0      1_555  .      2_554  N
  Si4       Na        O3                146.6(4)      4_555  .      1_555  N
  Si4       Na        O3                 33.4(4)      4_555  .      4_555  N
  Si4       Na        O5                147.1(6)      4_555  .      1_555  N
  Si4       Na        O5                 32.9(6)      4_555  .      4_555  N
  Si4       Na        Ow                    90.0      4_555  .      1_555  N
  Si4       Na        Ow                    90.0      4_555  .      2_554  N
  O3        Na        O3                   180.0      1_555  .      4_555  N
  O3        Na        O5                 66.3(7)      1_555  .      1_555  N
  O3        Na        O5                113.7(7)      1_555  .      4_555  N
  O3        Na        Ow                    90.0      1_555  .      1_555  N
  O3        Na        Ow                    90.0      1_555  .      2_554  N
  O3        Na        O5                113.7(7)      4_555  .      1_555  N
  O3        Na        O5                 66.3(7)      4_555  .      4_555  N
  O3        Na        Ow                    90.0      4_555  .      1_555  N
  O3        Na        Ow                    90.0      4_555  .      2_554  N
  O5        Na        O5                   180.0      1_555  .      4_555  N
  O5        Na        Ow                    90.0      1_555  .      1_555  N
  O5        Na        Ow                    90.0      1_555  .      2_554  N
  O5        Na        Ow                    90.0      4_555  .      1_555  N
  O5        Na        Ow                    90.0      4_555  .      2_554  N
  Ow        Na        Ow                   180.0      1_555  .      2_554  N
  Na        Ow        Na                   180.0      1_555  .      2_555  N

# Powder diffraction data for histogram  1
#==============================================================================
# 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'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Mg         8.0    0.000    0.000
 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 
  International_Tables_Vol_C
  Si        28.0    0.000    0.000
 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 
  International_Tables_Vol_C
  Al         8.0    0.000    0.000
 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 
  International_Tables_Vol_C
  O         72.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  Na         0.309    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
  F          1.795    0.000    0.000
 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430 26.1476 0.27760 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           0.3685
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.0037
_pd_proc_ls_prof_wR_factor             0.0053
_pd_proc_ls_prof_wR_expected           0.0234
_refine_ls_R_Fsqd_factor               0.10007

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    1810.57     2:   -461.852     3:    36.6645     4:   -212.596    
      5:    139.886     6:   -10.3590     7:   -36.7016     8:    35.1701    
      9:   -26.9708    10:    23.4602    11:   -19.9578    12:    11.7596    
     13:   -4.75785    14:    3.21518    15:   -2.18789    16:    1.63563    
     17:   -2.72823    18:    4.85770    19:   -7.96823    20:    5.71935    
     21:   -4.12086    22:    4.78265    23:   -3.71178    24:    6.35954    
     25:   -7.24891    26:    5.95271    27:   -4.23859    28:    3.81546    
     29:   -3.85436    30:    5.51203    31:   -3.18176    32:    2.13778    
;

_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_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.958 Frac     0.177  h= 0.000  k= 1.000  l= 0.000
 AXIS  2 Ratio=     1.087 Frac     0.362  h= 1.000  k= 0.000  l= 0.000
 AXIS  3 Ratio=     0.995 Frac     0.461  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.90557, Max=   1.06917
;

_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =   53.545 #3(GW)   =    3.732
 #4(LX)   =    0.036 #5(LY)   =   46.205 #6(trns) =  -18.892
 #7(asym) =   0.1040 #8(shft) =   0.5646 #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
;
_pd_proc_ls_peak_cutoff 0.01000
_pd_proc_info_datetime                 2012-03-28T13:32:43
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              0.021
_pd_meas_2theta_range_max              34.4532
_pd_meas_2theta_range_inc              0.0141
_pd_proc_2theta_range_min              0.021
_pd_proc_2theta_range_max              34.4532
_pd_proc_2theta_range_inc              0.0141

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  1399.0   .            .            .
  1083.0   .            .            .
  917.0    .            .            .
  838.0    .            .            .
  764.0    .            .            .
  754.0    .            .            .
  791.0    .            .            .
  809.0    .            .            .
  830.0    .            .            .
  844.0    .            .            .
  790.0    .            .            .
  745.0    .            .            .
  689.0    .            .            .
  621.0    .            .            .
  568.0    .            .            .
  559.0    .            .            .
  533.0    .            .            .
  508.0    .            .            .
  496.0    .            .            .
  478.0    .            .            .
  463.0    .            .            .
  440.0    .            .            .
  432.0    .            .            .
  423.0    .            .            .
  403.0    .            .            .
  399.0    .            .            .
  394.0    .            .            .
  387.0    .            .            .
  384.0    .            .            .
  378.0    .            .            .
  367.0    .            .            .
  360.0    .            .            .
  358.0    .            .            .
  346.0    .            .            .
  335.0    .            .            .
  325.0    .            .            .
  316.0    .            .            .
  315.0    .            .            .
  310.0    .            .            .
  303.0    .            .            .
  303.0    .            .            .
  302.0    .            .            .
  300.0    .            .            .
  295.0    .            .            .
  292.0    .            .            .
  286.0    .            .            .
  286.0    .            .            .
  287.0    .            .            .
  282.0    .            .            .
  277.0    .            .            .
  271.0    .            .            .
  265.0    .            .            .
  263.0    .            .            .
  260.0    .            .            .
  262.0    .            .            .
  261.0    .            .            .
  262.0    .            .            .
  263.0    .            .            .
  260.0    .            .            .
  254.0    .            .            .
  250.0    .            .            .
  245.0    .            .            .
  247.0    .            .            .
  250.0    .            .            .
  248.0    .            .            .
  246.0    .            .            .
  251.0    .            .            .
  251.0    .            .            .
  246.0    .            .            .
  244.0    .            .            .
  246.0    .            .            .
  242.0    .            .            .
  236.0    .            .            .
  235.0    .            .            .
  234.0    .            .            .
  231.0    .            .            .
  229.0    .            .            .
  224.0    .            .            .
  217.0    .            .            .
  213.0    .            .            .
  214.0    .            .            .
  213.0    .            .            .
  212.0    .            .            .
  214.0    .            .            .
  219.0    .            .            .
  220.0    .            .            .
  218.0    .            .            .
  220.0    .            .            .
  222.0    .            .            .
  223.0    .            .            .
  221.0    .            .            .
  222.0    .            .            .
  222.0    .            .            .
  223.0    .            .            .
  223.0    .            .            .
  224.0    .            .            .
  227.0    .            .            .
  231.0    .            .            .
  231.0    .            .            .
  231.0    .            .            .
  234.0    .            .            .
  237.0    .            .            .
  237.0    .            .            .
  241.0    .            .            .
  247.0    .            .            .
  253.0    .            .            .
  263.0    .            .            .
  275.0    .            .            .
  292.0    .            .            .
  308.0    .            .            .
  322.0    .            .            .
  344.0    .            .            .
  373.0    .            .            .
  404.0    .            .            .
  438.0    .            .            .
  466.0    .            .            .
  489.0    .            .            .
  522.0    .            .            .
  557.0    .            .            .
  594.0    .            .            .
  626.0    .            .            .
  655.0    .            .            .
  693.0    .            .            .
  729.0    .            .            .
  761.0    .            .            .
  796.0    .            .            .
  834.0    .            .            .
  877.0    .            .            .
  932.0    .            .            .
  984.0    .            .            .
  1031.0   .            .            .
  1079.0   .            .            .
  1138.0   .            .            .
  1187.0   .            .            .
  1231.0   .            .            .
  1273.0   .            .            .
  1310.0   .            .            .
  1346.0   .            .            .
  1387.0   .            .            .
  1431.0   .            .            .
  1475.0   .            .            .
  1516.0   .            .            .
  1562.0   .            .            .
  1611.0   .            .            .
  1647.0   .            .            .
  1685.0   .            .            .
  1730.0   .            .            .
  1774.0   .            .            .
  1824.0   .            .            .
  1868.0   .            .            .
  1915.0   .            .            .
  1957.0   .            .            .
  1995.0   .            .            .
  2026.0   .            .            .
  2059.0   .            .            .
  2092.0   .            .            .
  2126.0   .            .            .
  2149.0   .            .            .
  2168.0   .            .            .
  2203.0   .            .            .
  2241.0   .            .            .
  2268.0   .            .            .
  2289.0   .            .            .
  2319.0   .            .            .
  2347.0   .            .            .
  2370.0   .            .            .
  2398.0   .            .            .
  2430.0   .            .            .
  2474.0    0.000404    2429.92114   2467.95068
  2547.0    0.000393    2497.31934   2574.48242
  2674.0    0.000374    2546.18433   2723.82324
  2930.0    0.0003413   2580.26489   2971.24219
  3337.0    0.0002997   2602.70508   3344.03198
  3803.0    0.0002630   2616.12915   3774.54395
  4103.0    0.0002437   2622.70410   4080.95508
  4083.0    0.0002449   2624.20874   4085.38501
  3747.0    0.0002669   2622.09106   3759.68848
  3313.0    0.0003018   2617.50732   3301.49634
  2980.0    0.0003356   2611.37720   2938.31030
  2771.0    0.000361    2604.41455   2738.25122
  2658.0    0.000376    2597.16260   2653.59155
  2605.0    0.000384    2590.01904   2620.54517
  2581.0    0.000387    2583.27026   2604.36621
  2574.0    0.000389    2577.10107   2593.37134
  2565.0    0.000390    2571.62256   2581.24438
  2559.0    0.000391    2566.88525   2574.72241
  2554.0    0.000392    2562.88843   2562.77759
  2554.0    0.000392    2559.59766   2559.49756
  2558.0    0.000391    2556.95313   2556.86694
  2567.0    0.000390    2554.87524   2554.80396
  2570.0    0.000389    2553.27100   2553.21777
  2572.0    0.000389    2552.04492   2552.00830
  2572.0    0.000389    2551.09668   2551.07690
  2569.0    0.000389    2550.32715   2550.32422
  2560.0    0.000391    2549.64429   2549.65723
  2545.0    0.000393    2548.95801   2548.98486
  2541.0    0.000394    2548.19019   2548.22925
  2541.0    0.000394    2547.26758   2547.31860
  2543.0    0.000393    2546.12891   2546.18896
  2544.0    0.000393    2544.72070   2544.78711
  2539.0    0.000394    2542.99780   2543.06982
  2538.0    0.000394    2540.92749   2541.00220
  2538.0    0.000394    2538.48096   2538.55835
  2538.0    0.000394    2535.64355   2535.71899
  2526.0    0.000396    2532.40308   2532.47754
  2530.0    0.000395    2528.75757   2528.82739
  2526.0    0.000396    2524.70874   2524.77319
  2527.0    0.000396    2520.26514   2520.32324
  2524.0    0.000396    2515.44067   2515.49097
  2516.0    0.000397    2510.25195   2510.29224
  2501.0    0.000400    2504.71777   2504.74951
  2495.0    0.000401    2498.86328   2498.88501
  2478.0    0.000404    2492.71094   2492.72290
  2475.0    0.000404    2486.28979   2486.29126
  2478.0    0.000404    2479.62549   2479.61743
  2468.0    0.000405    2472.74512   2472.72754
  2465.0    0.000406    2465.67676   2465.65015
  2457.0    0.000407    2458.44800   2458.41406
  2445.0    0.000409    2451.08667   2451.04272
  2432.0    0.000411    2443.61548   2443.56470
  2421.0    0.000413    2436.05884   2436.00220
  2423.0    0.000413    2428.44067   2428.37891
  2418.0    0.000414    2420.78174   2420.71533
  2408.0    0.000415    2413.10132   2413.03223
  2399.0    0.000417    2405.41650   2405.34546
  2399.0    0.000417    2397.74243   2397.67041
  2393.0    0.000418    2390.09497   2390.06128
  2386.0    0.000419    2382.48462   2382.45996
  2381.0    0.000420    2374.92188   2374.90869
  2376.0    0.000421    2367.41479   2367.41895
  2368.0    0.000422    2359.97021   2359.99927
  2356.0    0.000424    2352.59351   2352.66870
  2351.0    0.000425    2345.28906   2345.47266
  2342.0    0.000427    2338.05713   2338.52539
  2338.0    0.000428    2330.90039   2332.01440
  2335.0    0.000428    2323.81812   2326.06812
  2328.0    0.000430    2316.80933   2320.46411
  2317.0    0.000432    2309.87012   2314.47510
  2308.0    0.000433    2303.00024   2307.36279
  2306.0    0.000434    2296.19360   2299.32178
  2302.0    0.000434    2289.44824   2291.22241
  2294.0    0.000436    2282.75781   2283.60718
  2282.0    0.000438    2276.11694   2276.51245
  2268.0    0.000441    2269.52271   2269.74512
  2259.0    0.000443    2262.96924   2263.13403
  2254.0    0.000444    2256.44873   2256.59497
  2250.0    0.000444    2249.95850   2250.09351
  2238.0    0.000447    2243.49194   2243.62305
  2233.0    0.000448    2237.04565   2237.17505
  2238.0    0.000447    2230.61353   2230.70776
  2224.0    0.000450    2224.19263   2224.29053
  2217.0    0.000451    2217.77710   2217.87915
  2214.0    0.000452    2211.36353   2211.46997
  2204.0    0.000454    2204.95020   2205.05859
  2194.0    0.000456    2198.53345   2198.64429
  2192.0    0.000456    2192.11157   2192.22168
  2191.0    0.000456    2185.68213   2185.79224
  2191.0    0.000456    2179.24463   2179.35278
  2181.0    0.000459    2172.79736   2172.90405
  2171.0    0.000461    2166.34058   2166.44287
  2155.0    0.000464    2159.87427   2159.97339
  2128.0    0.000470    2153.40063   2153.49390
  2123.0    0.000471    2146.91846   2147.00513
  2122.0    0.000471    2140.43066   2140.51050
  2124.0    0.000471    2133.93823   2134.01074
  2121.0    0.000471    2127.44385   2127.50830
  2117.0    0.000472    2120.95068   2121.00586
  2105.0    0.000475    2114.46118   2114.50635
  2099.0    0.000476    2107.97949   2108.01367
  2089.0    0.000479    2101.50708   2101.53076
  2086.0    0.000479    2095.04980   2095.06152
  2086.0    0.000479    2088.61060   2088.61060
  2084.0    0.000480    2082.19336   2082.18115
  2078.0    0.000481    2075.80347   2075.77710
  2066.0    0.000484    2069.44287   2069.40308
  2060.0    0.000485    2063.11719   2063.06445
  2049.0    0.000488    2056.83154   2056.76440
  2045.0    0.000489    2050.58789   2050.50757
  2040.0    0.000490    2044.39294   2044.29834
  2033.0    0.000492    2038.24902   2038.14099
  2029.0    0.000493    2032.15991   2032.03894
  2030.0    0.000493    2026.13184   2025.99707
  2024.0    0.000494    2020.16675   2020.01843
  2012.0    0.000497    2014.26831   2014.10706
  2013.0    0.000497    2008.44067   2008.26672
  2010.0    0.000498    2002.68616   2003.19202
  2009.0    0.000498    1997.00854   1997.58423
  2011.0    0.000497    1991.40979   1992.07092
  2008.0    0.000498    1985.89258   1987.03882
  2000.0    0.000500    1980.45984   1981.78076
  1996.0    0.000501    1975.11279   1976.65015
  1994.0    0.000502    1969.85400   1971.66138
  1981.0    0.000505    1964.68457   1966.83264
  1969.0    0.000508    1959.60608   1962.19275
  1965.0    0.000509    1954.61877   1957.78467
  1966.0    0.000509    1949.72388   1953.69336
  1964.0    0.000509    1944.92139   1950.15491
  1962.0    0.000510    1940.21277   1947.92725
  1961.0    0.000510    1935.59656   1949.14294
  1965.0    0.000509    1931.07239   1958.30005
  1987.0    0.000503    1926.64136   1981.44043
  2028.0    0.000493    1922.30176   2021.21106
  2068.0    0.000484    1918.05322   2070.08325
  2089.0    0.000479    1913.89429   2105.82886
  2087.0    0.000479    1909.82288   2109.72974
  2062.0    0.000485    1905.83960   2087.86035
  2025.0    0.000494    1901.94177   2053.89331
  1986.0    0.000504    1898.12671   2011.85876
  1956.0    0.000511    1894.39478   1968.88562
  1940.0    0.000515    1890.74207   1934.11353
  1927.0    0.000519    1887.16809   1910.84607
  1916.0    0.000522    1883.66980   1897.27563
  1906.0    0.000525    1880.24500   1889.67932
  1899.0    0.000527    1876.89197   1885.22327
  1893.0    0.000528    1873.60840   1883.08398
  1892.0    0.000529    1870.39258   1884.62512
  1893.0    0.000528    1867.24060   1893.12927
  1904.0    0.000525    1864.15137   1911.83972
  1915.0    0.000522    1861.12305   1939.37329
  1933.0    0.000517    1858.15259   1965.13879
  1930.0    0.000518    1855.23804   1971.33521
  1909.0    0.000524    1852.37659   1950.24402
  1888.0    0.000530    1849.56726   1915.05432
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  1816.0    0.000551    1819.22961   1820.12720
  1814.0    0.000551    1816.93896   1817.76563
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  1816.0    0.000551    1799.70850   1801.33862
  1817.0    0.000550    1797.68652   1799.94519
  1810.0    0.000552    1795.69470   1799.34033
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  1798.0    0.000556    1791.79858   1805.38318
  1796.0    0.000557    1789.89490   1809.11304
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  1788.0    0.000559    1772.58789   1788.56091
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  2246.0    0.000445    1761.21655   2227.13110
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  1866.0    0.000536    1827.88452   1865.97559
  1869.0    0.000535    1828.62646   1870.90979
  1867.0    0.000536    1829.37964   1871.70435
  1860.0    0.000538    1830.14404   1868.85254
  1856.0    0.000539    1830.92029   1864.70288
  1849.0    0.000541    1831.70776   1861.22986
  1843.0    0.000543    1832.50708   1858.66443
  1838.0    0.000544    1833.31824   1855.98364
  1838.0    0.000544    1834.14136   1852.64844
  1837.0    0.000544    1834.97522   1849.28479
  1831.0    0.000546    1835.82080   1846.66235
  1829.0    0.000547    1836.67749   1845.23047
  1835.0    0.000545    1837.54529   1844.95154
  1844.0    0.000542    1838.42395   1845.70142
  1847.0    0.000541    1839.31372   1847.15540
  1850.0    0.000541    1840.21375   1848.93982
  1851.0    0.000540    1841.12451   1850.49451
  1850.0    0.000541    1842.04468   1851.63306
  1850.0    0.000541    1842.97498   1852.65601
  1852.0    0.000540    1843.91455   1854.03711
  1855.0    0.000539    1844.86377   1856.27747
  1856.0    0.000539    1845.82092   1859.87622
  1861.0    0.000537    1846.78723   1865.38281
  1863.0    0.000537    1847.76050   1874.14172
  1870.0    0.000535    1848.74231   1887.44800
  1888.0    0.000530    1849.73132   1906.22888
  1919.0    0.000521    1850.72693   1929.32800
  1959.0    0.000510    1851.72888   1952.62683
  1986.0    0.000504    1852.73657   1968.26807
  1981.0    0.000505    1853.75049   1968.00403
  1952.0    0.000512    1854.76868   1952.14038
  1918.0    0.000521    1855.79248   1929.33276
  1893.0    0.000528    1856.81909   1907.85242
  1886.0    0.000530    1857.85071   1891.71753
  1881.0    0.000532    1858.88452   1881.84509
  1878.0    0.000532    1859.92090   1877.46716
  1875.0    0.000533    1860.95984   1876.90344
  1878.0    0.000532    1862.00024   1878.57300
  1883.0    0.000531    1863.04211   1881.06384
  1887.0    0.000530    1864.08435   1883.19324
  1886.0    0.000530    1865.12708   1884.52942
  1883.0    0.000531    1866.16956   1885.39111
  1885.0    0.000531    1867.21106   1885.88879
  1888.0    0.000530    1868.25098   1885.71509
  1888.0    0.000530    1869.28967   1884.96936
  1886.0    0.000530    1870.32617   1884.04724
  1883.0    0.000531    1871.35986   1883.18091
  1881.0    0.000532    1872.39038   1882.55249
  1882.0    0.000531    1873.41736   1882.78491
  1879.0    0.000532    1874.44031   1883.70264
  1880.0    0.000532    1875.45886   1885.70374
  1882.0    0.000531    1876.47229   1888.81763
  1882.0    0.000531    1877.48096   1892.80676
  1890.0    0.000529    1878.48376   1897.32947
  1901.0    0.000526    1879.48022   1901.98401
  1913.0    0.000523    1880.47058   1906.29639
  1921.0    0.000521    1881.45447   1908.76550
  1921.0    0.000521    1882.43091   1909.88049
  1921.0    0.000521    1883.40002   1909.06311
  1914.0    0.000522    1884.36108   1906.77625
  1910.0    0.000524    1885.31433   1903.53894
  1905.0    0.000525    1886.25952   1900.13818
  1897.0    0.000527    1887.19556   1897.36743
  1893.0    0.000528    1888.12292   1895.57813
  1893.0    0.000528    1889.04138   1894.76160
  1894.0    0.000528    1889.95044   1894.75122
  1898.0    0.000527    1890.85034   1895.32190
  1897.0    0.000527    1891.73950   1896.53308
  1897.0    0.000527    1892.62000   1898.44458
  1899.0    0.000527    1893.48999   1901.50317
  1903.0    0.000525    1894.34985   1906.20605
  1910.0    0.000524    1895.19934   1912.92578
  1921.0    0.000521    1896.03882   1922.03833
  1936.0    0.000517    1896.86707   1932.24231
  1949.0    0.000513    1897.68506   1941.64307
  1955.0    0.000512    1898.49280   1947.14368
  1951.0    0.000513    1899.28967   1946.28357
  1944.0    0.000514    1900.07605   1941.14380
  1938.0    0.000516    1900.85120   1935.08691
  1933.0    0.000517    1901.61670   1930.07678
  1928.0    0.000519    1902.37036   1926.31702
  1924.0    0.000520    1903.11389   1923.11230
  1920.0    0.000521    1903.84680   1920.07996
  1914.0    0.000522    1904.56897   1917.45068
  1912.0    0.000523    1905.28064   1915.58997
  1910.0    0.000524    1905.98169   1914.66638
  1912.0    0.000523    1906.67310   1914.45667
  1917.0    0.000522    1907.35413   1914.89954
  1914.0    0.000522    1908.02429   1915.76489
  1916.0    0.000522    1908.68469   1917.08447
  1916.0    0.000522    1909.33557   1919.16956
  1919.0    0.000521    1909.97632   1922.55676
  1922.0    0.000520    1910.60767   1927.85669
  1928.0    0.000519    1911.22961   1935.74866
  1940.0    0.000515    1911.84229   1946.43433
  1951.0    0.000513    1912.44531   1959.52698
  1967.0    0.000508    1913.04028   1973.61157
  1981.0    0.000505    1913.62573   1986.54504
  1992.0    0.000502    1914.20288   1996.04956
  2002.0    0.000500    1914.77100   2000.53821
  2004.0    0.000499    1915.33154   1999.92468
  2003.0    0.000499    1915.88416   1995.56409
  1998.0    0.000501    1916.42822   1987.98108
  1987.0    0.000503    1916.96484   1977.41040
  1977.0    0.000506    1917.49353   1964.75977
  1959.0    0.000510    1918.01526   1952.62598
  1942.0    0.000515    1918.53052   1942.79724
  1936.0    0.000517    1919.03760   1935.82056
  1933.0    0.000517    1919.53918   1931.41663
  1930.0    0.000518    1920.03333   1929.14697
  1930.0    0.000518    1920.52124   1928.28357
  1928.0    0.000519    1921.00293   1928.24805
  1930.0    0.000518    1921.47803   1928.58228
  1927.0    0.000519    1921.94824   1928.97705
  1924.0    0.000520    1922.41272   1929.39624
  1927.0    0.000519    1922.87073   1930.04919
  1931.0    0.000518    1923.32361   1931.15784
  1934.0    0.000517    1923.77173   1932.72107
  1940.0    0.000515    1924.21411   1934.46570
  1945.0    0.000514    1924.65198   1935.87195
  1943.0    0.000515    1925.08484   1936.37732
  1942.0    0.000515    1925.51282   1935.74329
  1941.0    0.000515    1925.93640   1934.31445
  1935.0    0.000517    1926.35547   1932.64917
  1933.0    0.000517    1926.77014   1931.30994
  1931.0    0.000518    1927.17993   1930.30591
  1928.0    0.000519    1927.58557   1929.74060
  1935.0    0.000517    1927.98730   1929.55798
  1933.0    0.000517    1928.38477   1929.63904
  1930.0    0.000518    1928.77869   1929.84607
  1928.0    0.000519    1929.16797   1929.88330
  1922.0    0.000520    1929.55359   1930.35962
  1921.0    0.000521    1929.93445   1930.71912
  1924.0    0.000520    1930.31226   1931.09167
  1925.0    0.000519    1930.68591   1931.54419
  1928.0    0.000519    1931.05518   1931.94263
  1934.0    0.000517    1931.42029   1932.35364
  1937.0    0.000516    1931.78210   1932.92981
  1936.0    0.000517    1932.13965   1933.37476
  1934.0    0.000517    1932.49316   1933.83618
  1930.0    0.000518    1932.84229   1934.30273
  1930.0    0.000518    1933.18701   1934.81592
  1928.0    0.000519    1933.52856   1935.43127
  1926.0    0.000519    1933.86487   1936.04846
  1929.0    0.000518    1934.19653   1936.77295
  1928.0    0.000519    1934.52429   1937.67163
  1928.0    0.000519    1934.84766   1938.86682
  1931.0    0.000518    1935.16565   1940.54773
  1934.0    0.000517    1935.47913   1943.06482
  1936.0    0.000517    1935.78784   1946.63525
  1941.0    0.000515    1936.09143   1951.43347
  1951.0    0.000513    1936.38965   1957.30603
  1962.0    0.000510    1936.68237   1963.70227
  1971.0    0.000507    1936.97046   1969.68726
  1977.0    0.000506    1937.25232   1974.43054
  1975.0    0.000506    1937.52820   1977.60266
  1975.0    0.000506    1937.79846   1979.31641
  1970.0    0.000508    1938.06250   1980.28174
  1974.0    0.000507    1938.32043   1980.83447
  1975.0    0.000506    1938.57178   1980.05811
  1973.0    0.000507    1938.81665   1978.78833
  1969.0    0.000508    1939.05518   1978.06494
  1968.0    0.000508    1939.28650   1977.52661
  1969.0    0.000508    1939.51025   1977.42139
  1970.0    0.000508    1939.72717   1977.12769
  1964.0    0.000509    1939.93652   1975.32288
  1959.0    0.000510    1940.13782   1972.10181
  1960.0    0.000510    1940.33191   1968.54187
  1959.0    0.000510    1940.51770   1965.43567
  1955.0    0.000512    1940.69531   1962.88220
  1954.0    0.000512    1940.86414   1960.32959
  1952.0    0.000512    1941.02502   1957.88452
  1953.0    0.000512    1941.17737   1955.89087
  1950.0    0.000513    1941.32019   1954.80688
  1948.0    0.000513    1941.45410   1954.64392
  1947.0    0.000514    1941.57874   1955.73108
  1954.0    0.000512    1941.69434   1958.29822
  1965.0    0.000509    1941.79993   1962.61157
  1976.0    0.000506    1941.89587   1968.97449
  1992.0    0.000502    1941.98242   1977.74658
  2008.0    0.000498    1942.05798   1988.87097
  2028.0    0.000493    1942.12415   2001.81250
  2047.0    0.000489    1942.17944   2014.78516
  2060.0    0.000485    1942.22510   2026.39917
  2068.0    0.000484    1942.25940   2035.75525
  2070.0    0.000483    1942.28320   2042.08118
  2063.0    0.000485    1942.29614   2044.20801
  2061.0    0.000485    1942.29822   2041.91797
  2053.0    0.000487    1942.28931   2035.44153
  2042.0    0.000490    1942.26880   2025.13452
  2027.0    0.000493    1942.23755   2013.04993
  2013.0    0.000497    1942.19507   2000.85876
  2000.0    0.000500    1942.14087   1990.02771
  1990.0    0.000503    1942.07520   1982.07019
  1984.0    0.000504    1941.99817   1977.78748
  1985.0    0.000504    1941.90918   1975.99646
  1989.0    0.000503    1941.80896   1975.82458
  1983.0    0.000504    1941.69678   1975.97156
  1982.0    0.000505    1941.57324   1975.56091
  1983.0    0.000504    1941.43726   1974.35840
  1979.0    0.000505    1941.29004   1971.98804
  1969.0    0.000508    1941.13074   1968.36255
  1961.0    0.000510    1940.95959   1964.25867
  1953.0    0.000512    1940.77686   1960.68176
  1948.0    0.000513    1940.58252   1958.21875
  1946.0    0.000514    1940.37585   1957.01221
  1945.0    0.000514    1940.15771   1956.97900
  1947.0    0.000514    1939.92761   1957.88855
  1950.0    0.000513    1939.68567   1959.70520
  1953.0    0.000512    1939.43250   1962.56885
  1952.0    0.000512    1939.16760   1966.92944
  1958.0    0.000511    1938.89099   1972.52271
  1965.0    0.000509    1938.60278   1978.19226
  1971.0    0.000507    1938.30334   1983.87158
  1975.0    0.000506    1937.99207   1989.32007
  1982.0    0.000505    1937.67004   1994.77747
  1989.0    0.000503    1937.33691   2000.74963
  2000.0    0.000500    1936.99194   2006.05554
  2008.0    0.000498    1936.63672   2009.76831
  2016.0    0.000496    1936.26990   2011.72314
  2015.0    0.000496    1935.89209   2011.02917
  2011.0    0.000497    1935.50439   2005.94336
  2002.0    0.000500    1935.10571   1995.88354
  1984.0    0.000504    1934.69641   1983.06921
  1968.0    0.000508    1934.27673   1970.30225
  1958.0    0.000511    1933.84692   1959.55627
  1948.0    0.000513    1933.40723   1951.35461
  1939.0    0.000516    1932.95740   1945.35950
  1934.0    0.000517    1932.49744   1941.37854
  1931.0    0.000518    1932.02771   1938.70483
  1933.0    0.000517    1931.54858   1936.84412
  1933.0    0.000517    1931.06067   1935.50598
  1932.0    0.000518    1930.56287   1934.38428
  1931.0    0.000518    1930.05603   1933.41516
  1932.0    0.000518    1929.54016   1932.56396
  1929.0    0.000518    1929.01501   1931.76831
  1922.0    0.000520    1928.48181   1931.02991
  1916.0    0.000522    1927.94006   1930.60291
  1916.0    0.000522    1927.38953   1929.99731
  1916.0    0.000522    1926.83142   1929.45142
  1921.0    0.000521    1926.26489   1928.82263
  1921.0    0.000521    1925.69006   1928.41846
  1923.0    0.000520    1925.10828   1928.05835
  1924.0    0.000520    1924.51831   1927.58728
  1922.0    0.000520    1923.92102   1927.19275
  1917.0    0.000522    1923.31677   1926.55115
  1919.0    0.000521    1922.70496   1927.46973
  1915.0    0.000522    1922.08618   1927.21667
  1917.0    0.000522    1921.46094   1926.77222
  1924.0    0.000520    1920.82837   1927.04639
  1929.0    0.000518    1920.19006   1928.28687
  1930.0    0.000518    1919.54541   1929.16687
  1932.0    0.000518    1918.89343   1930.13684
  1936.0    0.000517    1918.23608   1930.96863
  1936.0    0.000517    1917.57324   1931.59668
  1938.0    0.000516    1916.90393   1932.30273
  1938.0    0.000516    1916.22900   1933.50732
  1935.0    0.000517    1915.54871   1935.48682
  1936.0    0.000517    1914.86304   1938.28772
  1937.0    0.000516    1914.17188   1941.84570
  1939.0    0.000516    1913.47559   1946.18286
  1949.0    0.000513    1912.77441   1951.17761
  1957.0    0.000511    1912.06812   1956.37524
  1964.0    0.000509    1911.35767   1960.66516
  1965.0    0.000509    1910.64197   1963.13464
  1964.0    0.000509    1909.92212   1963.88855
  1960.0    0.000510    1909.19739   1964.65344
  1957.0    0.000511    1908.46875   1968.78552
  1958.0    0.000511    1907.73584   1978.99377
  1967.0    0.000508    1906.99878   1996.87683
  1992.0    0.000502    1906.25781   2022.22327
  2034.0    0.000492    1905.51306   2052.28247
  2084.0    0.000480    1904.76404   2080.93506
  2130.0    0.000469    1904.01221   2099.15796
  2148.0    0.000466    1903.25610   2101.59131
  2139.0    0.000468    1902.49670   2091.39063
  2113.0    0.000473    1901.73413   2074.56055
  2089.0    0.000479    1900.96790   2053.72534
  2065.0    0.000484    1900.19824   2028.95996
  2029.0    0.000493    1899.42542   2002.23242
  1993.0    0.000502    1898.64990   1977.13892
  1963.0    0.000509    1897.87122   1956.29663
  1937.0    0.000516    1897.08984   1940.44556
  1922.0    0.000520    1896.30542   1929.36157
  1917.0    0.000522    1895.51831   1922.46301
  1915.0    0.000522    1894.72815   1918.78552
  1915.0    0.000522    1893.93555   1917.60010
  1919.0    0.000521    1893.14075   1918.32971
  1925.0    0.000519    1892.34290   1920.26550
  1930.0    0.000518    1891.54285   1922.49988
  1929.0    0.000518    1890.74023   1924.45361
  1925.0    0.000519    1889.93530   1925.05322
  1924.0    0.000520    1889.12793   1924.57104
  1925.0    0.000519    1888.31860   1922.44788
  1921.0    0.000521    1887.50708   1919.03479
  1914.0    0.000522    1886.69312   1915.03784
  1908.0    0.000524    1885.87744   1911.50708
  1904.0    0.000525    1885.05981   1909.05310
  1900.0    0.000526    1884.23987   1907.91650
  1899.0    0.000527    1883.41846   1907.34570
  1901.0    0.000526    1882.59485   1905.43347
  1903.0    0.000525    1881.76941   1904.13354
  1902.0    0.000526    1880.94238   1901.82690
  1900.0    0.000526    1880.11328   1899.10925
  1894.0    0.000528    1879.28210   1895.19495
  1888.0    0.000530    1878.44983   1892.49231
  1886.0    0.000530    1877.61572   1890.89038
  1886.0    0.000530    1876.78003   1890.15405
  1885.0    0.000531    1875.94263   1890.48523
  1888.0    0.000530    1875.10413   1891.75061
  1890.0    0.000529    1874.26428   1893.69336
  1890.0    0.000529    1873.42212   1896.02026
  1893.0    0.000528    1872.57898   1898.71631
  1890.0    0.000529    1871.73462   1902.11169
  1894.0    0.000528    1870.88867   1906.57886
  1899.0    0.000527    1870.04126   1911.47961
  1900.0    0.000526    1869.19263   1915.73157
  1905.0    0.000525    1868.34314   1917.79590
  1910.0    0.000524    1867.49182   1917.11670
  1907.0    0.000524    1866.63953   1914.48926
  1902.0    0.000526    1865.78613   1911.13684
  1897.0    0.000527    1864.93127   1908.36426
  1896.0    0.000527    1864.07544   1906.71680
  1902.0    0.000526    1863.21887   1906.88916
  1907.0    0.000524    1862.36047   1909.05737
  1910.0    0.000524    1861.50159   1912.75049
  1913.0    0.000523    1860.64087   1917.20703
  1918.0    0.000521    1859.77954   1921.82092
  1922.0    0.000520    1858.91736   1926.27466
  1923.0    0.000520    1858.05371   1929.38940
  1926.0    0.000519    1857.18921   1930.03662
  1931.0    0.000518    1856.32397   1927.10217
  1934.0    0.000517    1855.45752   1920.86426
  1929.0    0.000518    1854.59021   1912.24963
  1916.0    0.000522    1853.72156   1902.18787
  1899.0    0.000527    1852.85291   1891.81152
  1884.0    0.000531    1851.98181   1882.47522
  1874.0    0.000534    1851.11060   1874.93579
  1870.0    0.000535    1850.23804   1869.27234
  1866.0    0.000536    1849.36475   1865.40332
  1859.0    0.000538    1848.48999   1862.90320
  1856.0    0.000539    1847.61487   1861.42297
  1857.0    0.000539    1846.73828   1860.66382
  1861.0    0.000537    1845.86108   1860.26514
  1863.0    0.000537    1844.98230   1859.75708
  1860.0    0.000538    1844.10315   1859.35864
  1861.0    0.000537    1843.22205   1858.91016
  1859.0    0.000538    1842.34009   1858.97852
  1856.0    0.000539    1841.45728   1859.81421
  1852.0    0.000540    1840.57275   1861.70959
  1855.0    0.000539    1839.68787   1864.34717
  1860.0    0.000538    1838.80139   1866.78674
  1864.0    0.000536    1837.91321   1867.89087
  1865.0    0.000536    1837.02478   1867.06519
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_pd_meas_number_of_points              2443
_pd_proc_number_of_points              2443

loop_
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _refln_observed_status
      _refln_F_squared_meas
      _refln_F_squared_calc
      _refln_phase_calc
      _refln_d_spacing
      _gsas_i100_meas
   2   0   0 o  25584.084  26258.824  180.00   8.55173  49.18
   1   1   0 o  23552.016  23624.018  180.00   8.46746 100.00
   1   1   1 o  427.477    95.975      0.00    6.27116   2.01
   3   1   0 o  14742.178  12945.630  180.00   4.92097  19.47
   0   2   0 o  13042.470  12629.851  180.00   4.87279   9.61
   0   0   2 o  15097.419  18501.799   0.00    4.66655   9.97
   3   1   1 o  309.567    37.182      0.00    4.35296   0.65
   4   0   0 o  4232.146   4437.493    0.00    4.27587   2.03
   2   2   0 o  285.178    351.034     0.00    4.23373   0.30
   2   0   2 o  8286.562   7888.975    0.00    4.09635   8.11
   1   1   2 o  24031.678  23149.574   0.00    4.08698  48.37
   2   2   1 o   0.000      1.044     180.00   3.85558   0.00
   3   1   2 o  36407.19   34691.371  180.00   3.38612  47.93
   0   2   2 o  48696.64   46519.52   180.00   3.37030  33.89
   5   1   0 o  1529.835   1343.559    0.00    3.22764   0.85
   4   2   0 o  3107.485   2828.484    0.00    3.21393   1.80
   1   3   0 o  19.033     17.383      0.00    3.19147   0.01
   4   0   2 o  35212.97   36859.79   180.00   3.15258  19.50
   2   2   2 o  52264.39   55175.78   180.00   3.13558  61.46
   5   1   1 o  35057.063  35827.77   180.00   3.05038  35.26
   4   2   1 o  28905.936  29413.680   0.00    3.03881  30.17
   1   3   1 o  33396.230  33218.605  180.00   3.01980  37.50
   1   1   3 o  94.314      7.667      0.00    2.92017   0.10
   6   0   0 o  19299.170  5518.595    0.00    2.85058   4.13
   3   3   0 o  4800.048   1619.379    0.00    2.82249   2.27
   3   3   1 o   0.000     99.411      0.00    2.70165   0.00
   4   2   2 o  10807.412  13539.222   0.00    2.64691   8.69
   1   3   2 o  6030.550   7117.247    0.00    2.63432   5.13
   3   1   3 o  12.241     14.712      0.00    2.62961   0.01
   5   1   2 o  12476.409  15254.617   0.00    2.65455   9.74
   2   2   3 o  27.064      1.750     180.00   2.50697   0.02
   6   2   0 o  19658.695  11396.360   0.00    2.46048   6.50
   0   4   0 o  21832.109  19356.313   0.00    2.43639   4.03
   6   0   2 o  5463.480   5270.402    0.00    2.43263   1.76
   3   3   2 o  1595.823   3075.455    0.00    2.41510   1.11
   6   2   1 o  786.045    1040.902    0.00    2.37919   0.49
   7   1   0 o  34.802     44.135     180.00   2.37000   0.01
   5   3   0 o  1115.162   1493.726    0.00    2.35557   0.35
   2   4   0 o  1907.507   2279.750    0.00    2.34315   0.64
   0   0   4 o  91972.26   99174.00    0.00    2.33328  15.20
   7   1   1 o  2692.393   2662.959    0.00    2.29710   1.52
   5   3   1 o  2330.882   2288.602   180.00   2.28395   1.39
   2   4   1 o  869.960    927.072     0.00    2.27263   0.55
   2   0   4 o  520.864    675.628     0.00    2.25099   0.16
   1   1   4 o  767.133    953.281     0.00    2.24944   0.47
   5   1   3 o  2805.270   2595.749    0.00    2.23992   1.60
   4   2   3 o  2942.124   2503.740   180.00   2.23533   1.71
   1   3   3 o  2781.148   2323.995    0.00    2.22773   1.69
   6   2   2 o  13493.153  12889.317  180.00   2.17648   7.12
   0   4   2 o  5901.297   6062.180   180.00   2.15975   1.70
   8   0   0 o  1385.867   1687.866   180.00   2.13793   0.17
   4   4   0 o  646.178    764.061    180.00   2.11686   0.17
   7   1   2 o  3274.153   3694.102    0.00    2.11310   1.59
   3   1   4 o  6848.529   7260.399   180.00   2.10829   3.62
   0   2   4 o  7157.168   7241.498   180.00   2.10446   1.93
   5   3   2 o  7729.730   7686.510    0.00    2.10285   3.94
   2   4   2 o  12567.942  11563.966   0.00    2.09400   6.74
   3   3   3 o  10.099      9.202      0.00    2.09039   0.01
   4   4   1 o  759.928    842.214    180.00   2.06443   0.38
   4   0   4 o  1964.930   1644.409   180.00   2.04817   0.48
   2   2   4 o  2993.127   2360.616   180.00   2.04349   1.51
   8   2   0 o  3791.972   7480.534   180.00   1.95778   0.78
   7   3   0 o  9560.419   14077.529  180.00   1.95267   2.03
   8   0   2 o  12459.228  16941.270  180.00   1.94366   2.53
   1   5   0 o  5073.498   6785.571   180.00   1.93658   1.18
   6   2   3 o  81.332     111.440    180.00   1.92986   0.03
   4   4   2 o  6028.578   8380.241   180.00   1.92779   2.67
   8   2   1 o  2544.458   3634.112    0.00    1.91608   1.01
   7   3   1 o  178.755    250.229    180.00   1.91129   0.07
   1   5   1 o  955.780    917.280     0.00    1.89619   0.43
   5   1   4 o  13.008     10.822      0.00    1.89093   0.01
   4   2   4 o  1925.577   1541.006   180.00   1.88816   0.81
   7   1   3 o  12515.786  9850.224   180.00   1.88526   4.94
   1   3   4 o  4507.929   3545.404   180.00   1.88357   1.95
   5   3   3 o  22485.916  18133.078   0.00    1.87798   9.24
   2   4   3 o  20593.295  17167.740  180.00   1.87167   8.81
   9   1   0 o  16735.703  14118.515   0.00    1.86525   3.09
   6   4   0 o  14528.362  12509.141   0.00    1.85208   2.87
   3   5   0 o  13144.495  13028.777   0.00    1.84431   2.73
   9   1   1 o  1248.108   2178.799    0.00    1.82908   0.44
   1   1   5 o   0.046      0.077     180.00   1.82285   0.00
   6   4   1 o  6024.179   9033.938   180.00   1.81666   2.29
   3   5   1 o  4981.895   6405.709    0.00    1.80932   1.99
   6   0   4 o  17961.896  21650.934   0.00    1.80555   3.34
   8   2   2 o  191.736    230.401    180.00   1.80534   0.07
   7   3   2 o  69.968     81.407     180.00   1.80133   0.03
   3   3   4 o  19220.725  22585.510   0.00    1.79835   7.48
   1   5   2 o   2.298      3.937     180.00   1.78867   0.00
   4   4   3 o   0.000     491.732    180.00   1.75014   0.00
   3   1   5 o   0.000     111.597    180.00   1.74528   0.00
   9   1   2 o  2415.060   2944.557   180.00   1.73202   0.78
   6   4   2 o  2929.704   3220.334   180.00   1.72146   1.01
   3   5   2 o  2909.149   3239.789   180.00   1.71521   1.04
  10   0   0 o  62411.16   69290.22   180.00   1.71035   4.82
   2   2   5 o  205.733    230.472     0.00    1.70798   0.07
   5   5   0 o  44604.19   43024.78   180.00   1.69349   7.60
   6   2   4 o  65786.74   62877.64    0.00    1.69306  21.71
   0   4   4 o  89413.43   78572.60    0.00    1.68515  15.60
   5   5   1 o  352.284    348.992    180.00   1.66628   0.12
   7   1   4 o  6564.240   6391.321   180.00   1.66271   2.05
   5   3   4 o  1992.691   1994.727   180.00   1.65770   0.64
   8   2   3 o  7998.832   8072.246    0.00    1.65698   2.44
   7   3   3 o  1234.604   1302.517   180.00   1.65388   0.38
   2   4   4 o  903.515    961.566    180.00   1.65336   0.30
   1   5   3 o  4048.436   4760.130    0.00    1.64407   1.35
   9   3   0 o  9143.048   10743.005  180.00   1.64032   1.35
   0   6   0 o  14949.808  20122.584  180.00   1.62426   1.23
   5   1   5 o  2361.628   3132.598   180.00   1.61586   0.72
   9   3   1 o  248.025    328.277    180.00   1.61556   0.07
   4   2   5 o  2741.771   3575.995    0.00    1.61413   0.85
  10   2   0 o  20380.057  26507.463   0.00    1.61382   2.84
   1   3   5 o  2578.942   3258.794   180.00   1.61126   0.82
   8   4   0 o  10741.781  12953.106   0.00    1.60697   1.56
  10   0   2 o  35.775     42.589      0.00    1.60588   0.00
   9   1   3 o  9780.565   10782.344   0.00    1.59975   2.74
   2   6   0 o  14551.156  15293.140   0.00    1.59573   2.29
   5   5   2 o  587.466    585.333    180.00   1.59191   0.18
   6   4   3 o  24226.988  23963.939  180.00   1.59142   7.16
  10   2   1 o  164.363    159.815    180.00   1.59022   0.04
   3   5   3 o  14440.856  13548.621   0.00    1.58648   4.43
   8   4   1 o  80.410     75.952      0.00    1.58366   0.02
   8   0   4 o  1755.193   1840.601    0.00    1.57629   0.24
   3   3   5 o  91.952     103.752    180.00   1.55694   0.03
   2   6   1 o  186.062    199.476     0.00    1.57291   0.06
   0   0   6 o  52648.94   58165.28    0.00    1.55552   3.88
   4   4   4 o  4280.656   4520.375    0.00    1.56779   1.26
   9   3   2 o  7848.854   7569.733   180.00   1.54750   2.08
  11   1   0 o  149.759    141.868     0.00    1.53544   0.02
   0   6   2 o  14429.570  13565.282  180.00   1.53400   2.11
   2   0   6 o  1214.820   1139.400    0.00    1.53041   0.17
   1   1   6 o  1082.392   1017.644    0.00    1.52992   0.31
  10   2   2 o  7483.797   7447.401    0.00    1.52519   1.89
   7   5   0 o  364.712    373.513    180.00   1.52370   0.05
   8   4   2 o  184.566    210.099    180.00   1.51940   0.05
   4   6   0 o  4548.078   5321.396   180.00   1.51840   0.64
  11   1   1 o  362.537    462.614    180.00   1.51507   0.09
   2   6   2 o  235.885    331.579     0.00    1.50990   0.07
   7   5   1 o  239.720    301.610    180.00   1.50379   0.06
   8   2   4 o  11811.573  12710.963  180.00   1.49977   3.00
   4   6   1 o  3548.770   3695.750    0.00    1.49870   0.97
   7   3   4 o  17485.180  17677.742  180.00   1.49747   4.51
   1   5   4 o  12072.130  11596.913  180.00   1.49017   3.30
   5   5   3 o  166.973    158.837    180.00   1.48740   0.04
   6   2   5 o  248.187    235.788     0.00    1.48711   0.06
   3   1   6 o  15803.987  14583.013  180.00   1.48318   4.19
   0   2   6 o  14978.232  13717.562  180.00   1.48185   2.01
   7   1   5 o  1856.546   2131.937   180.00   1.46641   0.46
   5   3   5 o  1118.558   1241.146    0.00    1.46297   0.28
   4   0   6 o  7576.452   8284.360   180.00   1.46179   0.97
   2   2   6 o  13790.809  14821.370  180.00   1.46009   3.57
   2   4   5 o  2210.758   2374.163   180.00   1.45998   0.58
  11   1   2 o  9682.586   10325.036   0.00    1.45852   2.21
   9   1   4 o  729.223    778.476    180.00   1.45693   0.17
   9   3   3 o  242.351    259.909     0.00    1.45099   0.06
   6   4   4 o  663.069    708.384    180.00   1.45063   0.16
   7   5   2 o  25201.143  26091.689   0.00    1.44844   6.16
   3   5   4 o  1479.159   1495.616   180.00   1.44689   0.38
   4   6   2 o  9748.135   9724.126    0.00    1.44389   2.47
  10   2   3 o   0.190      0.352      0.00    1.43255   0.00
   8   4   3 o  1235.286   2590.766   180.00   1.42775   0.29
  12   0   0 o  6020.933   11338.649   0.00    1.42529   0.32
   2   6   3 o  2450.502   3497.918    0.00    1.41985   0.61
   6   6   0 o  20120.230  24767.770   0.00    1.41124   2.39
  11   3   0 o  184.766    195.618    180.00   1.40249   0.02
   5   1   6 o  11192.521  11495.034   0.00    1.40127   2.60
   4   2   6 o  12557.218  12578.547   0.00    1.40015   2.95
   4   4   5 o   0.007      0.007      0.00    1.40006   0.00
  10   4   0 o  5922.443   5897.612   180.00   1.39985   0.64
   1   3   6 o  8308.361   8072.156    0.00    1.39827   1.98
   6   6   1 o  644.296    617.380     0.00    1.39538   0.15
   1   7   0 o  1175.016   1207.342   180.00   1.38764   0.14
  11   3   1 o  35.401     36.688      0.00    1.38692   0.01
  10   4   1 o  1447.405   1549.352   180.00   1.38437   0.31
  10   0   4 o  2530.107   2961.815   180.00   1.37944   0.27
  11   1   3 o  2563.324   3127.022   180.00   1.37688   0.53
   1   7   1 o   8.951     10.943     180.00   1.37255   0.00
   5   5   4 o  5483.459   6485.637   180.00   1.37055   1.23
   7   5   3 o  753.926    852.072     0.00    1.36839   0.17
  12   2   0 o  12492.480  13995.521   0.00    1.36797   1.25
   6   0   6 o   6.517      6.959      0.00    1.36545   0.00
   4   6   3 o  206.181    217.279     0.00    1.36455   0.05
  12   0   2 o  71215.42   73875.23   180.00   1.36313   7.06
   3   3   6 o  10.288     10.616      0.00    1.36233   0.00
   9   5   0 o  12140.375  12495.651   0.00    1.36068   1.28
  12   2   1 o  9602.224   9666.831   180.00   1.35351   1.88
   3   7   0 o  19682.350  19358.971   0.00    1.35248   2.22
   8   2   5 o  4141.620   3923.723    0.00    1.35098   0.87
   6   6   2 o  61157.20   57717.71   180.00   1.35082  13.31
   7   3   5 o  709.285    646.934    180.00   1.34930   0.15
   9   5   1 o  15895.226  14000.296   0.00    1.34644   3.28
   1   5   5 o  1775.776   1569.776    0.00    1.34395   0.39
  11   3   2 o  275.941    245.586     0.00    1.34314   0.05
   9   3   4 o   7.744      6.992     180.00   1.34190   0.00
  10   4   2 o  1448.840   1330.085   180.00   1.34083   0.29
   3   7   1 o  14979.342  14457.971  180.00   1.33850   3.31
   0   6   4 o  945.802    1095.252   180.00   1.33307   0.10
   1   7   2 o  29.255     36.213      0.00    1.33008   0.01
  10   2   4 o  28265.877  34873.090   0.00    1.32728   5.54
   8   4   4 o  14869.374  17544.000   0.00    1.32346   3.00
   9   1   5 o  4783.266   5491.096    0.00    1.31942   0.94
   2   6   4 o  16598.137  18705.791   0.00    1.31716   3.55
   1   1   7 o   4.106      4.624      0.00    1.31707   0.00
   6   2   6 o  19893.088  21843.609  180.00   1.31480   4.05
   6   4   5 o  8556.609   9387.497   180.00   1.31473   1.75
  12   2   2 o  6550.385   7040.462    0.00    1.31273   1.22
   3   5   5 o  4924.024   5261.972    0.00    1.31194   1.03
   0   4   6 o  14686.272  15626.801  180.00   1.31109   1.55
   9   5   2 o  5187.789   5589.002    0.00    1.30628   1.01
  13   1   0 o  9082.696   9848.373   180.00   1.30382   0.82
   7   1   6 o  6637.075   6990.394    0.00    1.30044   1.31
   3   7   2 o  7986.230   8189.149    0.00    1.29902   1.66
   5   3   6 o  7489.062   7501.559    0.00    1.29804   1.51
   2   4   6 o  8488.854   8048.492    0.00    1.29595   1.74
   8   6   0 o  442.624    397.393    180.00   1.29334   0.04
  13   1   1 o  483.878    428.500     0.00    1.29128   0.09
   5   7   0 o  8827.398   7923.699   180.00   1.28951   0.89
   3   1   7 o  47.327     45.038      0.00    1.28690   0.01
   6   6   3 o  856.922    860.765     0.00    1.28519   0.17
  11   1   4 o  690.038    743.305     0.00    1.28263   0.12
   8   6   1 o  936.961    1026.108    0.00    1.28110   0.18
  11   3   3 o  17537.859  18967.967  180.00   1.27857   3.17
   5   7   1 o  56.529     60.454      0.00    1.27738   0.01
  10   4   3 o  6040.690   6422.264    0.00    1.27657   1.11
   7   5   4 o  3279.045   3474.041    0.00    1.27576   0.63
   4   6   4 o  618.977    657.142     0.00    1.27265   0.12
   2   2   7 o   2.507      2.654     180.00   1.27173   0.00
   1   7   3 o  18862.605  18238.850  180.00   1.26729   3.76
   8   0   6 o  20645.646  20540.533  180.00   1.25782   1.88
  13   1   2 o  855.308    856.453     0.00    1.25573   0.14
   5   5   5 o  383.610    385.283    180.00   1.25423   0.07
   4   4   6 o  11206.219  11281.912  180.00   1.25349   2.13
  12   2   3 o  834.247    845.263    180.00   1.25226   0.14
   9   5   3 o  6657.884   7052.904    0.00    1.24665   1.19
   8   6   2 o  3605.135   3819.473    0.00    1.24636   0.66
   5   7   2 o  35.074     37.140      0.00    1.24293   0.01
   3   7   3 o  5174.065   5721.471   180.00   1.24034   0.98
   5   1   7 o  17835.719  19175.006  180.00   1.23230   3.23
   9   3   5 o  41.838     44.848      0.00    1.23217   0.01
   4   2   7 o  13529.499  14317.273   0.00    1.23153   2.47
  12   4   0 o  901.841    938.471     0.00    1.23024   0.07
   1   3   7 o  15170.794  15788.739  180.00   1.23026   2.81
  14   0   0 o  6961.397   8978.167   180.00   1.22168   0.28
  10   2   5 o  99.737     127.971    180.00   1.22081   0.02
  12   4   1 o   1.332      1.668     180.00   1.21969   0.00
  13   3   0 o  4509.962   5608.218   180.00   1.21944   0.36
   0   8   0 o  256.477    306.331     0.00    1.21820   0.01
   8   2   6 o  40.434     47.828     180.00   1.21790   0.01
   8   4   5 o  511.138    603.462    180.00   1.21784   0.09
   7   3   6 o  33.728     38.513      0.00    1.21666   0.01
  12   0   4 o  3622.730   4103.276   180.00   1.21631   0.29
  11   5   0 o  8011.033   8942.486   180.00   1.21549   0.66
   2   6   5 o  1208.684   1324.601    0.00    1.21293   0.22
   1   5   6 o  556.156    608.825     0.00    1.21274   0.10
   7   7   0 o  10490.065  10988.768  180.00   1.20964   0.92
  13   3   1 o  1744.780   1811.407    0.00    1.20916   0.28
   6   6   4 o  1082.215   1098.218   180.00   1.20755   0.19
   2   8   0 o  1920.728   1940.566   180.00   1.20602   0.17
   3   3   7 o  95.127     96.319      0.00    1.20556   0.02
  11   5   1 o  218.678    221.780    180.00   1.20531   0.04
  13   1   3 o  969.892    1018.654   180.00   1.20249   0.15
  11   3   4 o  6005.697   6347.326   180.00   1.20205   0.97
  10   4   4 o  23206.799  25076.725  180.00   1.20039   3.80
   7   7   1 o  400.844    437.141    180.00   1.19960   0.07
   2   8   1 o  1479.713   1634.012   180.00   1.19608   0.26
   9   1   6 o  530.327    576.909     0.00    1.19462   0.09
   8   6   3 o  3952.755   4274.324    0.00    1.19425   0.66
   1   7   4 o  9703.639   10170.433  180.00   1.19266   1.71
   5   7   3 o  1371.942   1393.200   180.00   1.19123   0.24
   6   4   6 o  125.078    126.757     0.00    1.19114   0.02
  12   4   2 o  25080.141  24665.768  180.00   1.18960   3.92
   3   5   6 o  94.794     92.469      0.00    1.18907   0.02
  11   1   5 o  758.285    723.658    180.00   1.18581   0.12
  14   2   0 o  4277.710   4086.800    0.00    1.18500   0.32
  14   0   2 o  261.372    254.766     0.00    1.18185   0.02
   7   5   5 o   0.172      0.170      0.00    1.18037   0.00
  12   2   4 o  16047.463  15915.390   0.00    1.18010   2.46
  13   3   2 o  1295.561   1289.301    0.00    1.17982   0.20
   0   8   2 o  25070.531  25349.055  180.00   1.17870   2.17
   4   6   5 o  866.488    888.354     0.00    1.17790   0.15
  10   6   0 o  6329.386   6503.848    0.00    1.17778   0.50
  11   5   2 o  373.692    396.985     0.00    1.17624   0.06
  14   2   1 o   7.151      7.721      0.00    1.17556   0.00
   9   5   4 o  8786.939   9518.947    0.00    1.17541   1.40
   6   2   7 o  206.028    234.375     0.00    1.17225   0.03
   4   8   0 o  2871.373   3269.645    0.00    1.17158   0.24
   7   7   2 o  959.792    1090.340    0.00    1.17094   0.16
   3   7   4 o  13857.684  15630.150   0.00    1.17012   2.34
  10   6   1 o  691.567    763.816     0.00    1.16852   0.11
   2   8   2 o  1839.227   2005.659    0.00    1.16766   0.31
   0   0   8 o  129661.29  139314.66   0.00    1.16664   5.39
   4   8   1 o  1721.394   1725.422   180.00   1.16245   0.29
   7   1   7 o  597.502    593.505     0.00    1.16204   0.09
   5   3   7 o  294.115    280.754    180.00   1.16032   0.05
   2   4   7 o  108.404    99.939      0.00    1.15883   0.02
   2   0   8 o  5245.924   4633.061   180.00   1.15593   0.43
   1   1   8 o  1545.325   1362.744   180.00   1.15572   0.25
  10   0   6 o  4361.159   4057.243   180.00   1.15077   0.33
  14   2   2 o  9152.182   9289.876   180.00   1.14855   1.30
   5   5   6 o  2573.819   2968.118   180.00   1.14559   0.41
  12   4   3 o  233.224    277.459     0.00    1.14404   0.03
  10   6   2 o  4504.282   5289.164   180.00   1.14197   0.68
  13   1   4 o  5263.868   5799.985   180.00   1.13818   0.75
   4   8   2 o  5208.231   5604.159   180.00   1.13631   0.83
  13   3   3 o  3680.091   3928.743    0.00    1.13534   0.52
   3   1   8 o  2111.056   2251.706   180.00   1.13517   0.33
   0   2   8 o  3829.477   4075.554   180.00   1.13457   0.30
  15   1   0 o  213.504    227.779     0.00    1.13251   0.01
  11   5   3 o  2248.147   2402.203   180.00   1.13215   0.33
   8   6   4 o  27.005     28.995      0.00    1.13119   0.00
   9   3   6 o  8012.715   8672.262   180.00   1.12871   1.18
   5   7   4 o  4867.590   5268.259   180.00   1.12862   0.75
   4   4   7 o  214.020    231.547    180.00   1.12817   0.03
   7   7   3 o  694.781    750.118    180.00   1.12741   0.11
   6   6   5 o  468.869    501.308     0.00    1.12572   0.07
   4   0   8 o  313.658    334.887     0.00    1.12550   0.02
   2   2   8 o  23.949     25.446     180.00   1.12472   0.00
   2   8   3 o   8.351      8.859     180.00   1.12448   0.00
  15   1   1 o  5986.775   6341.460    0.00    1.12426   0.81
   0   6   6 o  17429.902  18373.654  180.00   1.12343   1.36
   9   7   0 o  1009.863   1062.667   180.00   1.12309   0.07
  11   3   5 o  2294.784   2388.284   180.00   1.12126   0.33
   6   8   0 o  222.541    230.602    180.00   1.12019   0.02
  10   2   6 o  2042.974   2116.531    0.00    1.11996   0.29
  10   4   5 o  240.972    249.627     0.00    1.11992   0.03
   8   4   6 o  127.337    132.717    180.00   1.11766   0.02
   9   7   1 o  5918.603   6197.654   180.00   1.11505   0.86
   2   6   6 o  10.917     11.274     180.00   1.11386   0.00
   1   7   5 o  4086.141   4201.791   180.00   1.11363   0.63
   6   8   1 o  1415.781   1406.797    0.00    1.11221   0.21
  14   2   3 o  4913.027   4508.675    0.00    1.10739   0.65
  12   2   5 o  4011.345   4095.003   180.00   1.10339   0.54
   8   2   7 o  1165.792   1236.447    0.00    1.10202   0.17
  10   6   3 o  317.841    340.700    180.00   1.10149   0.04
   7   3   7 o  86.792     93.638     180.00   1.10110   0.01
  15   1   2 o  379.868    413.008     0.00    1.10056   0.05
   9   5   5 o  7409.225   8153.546    0.00    1.09955   1.04
   1   5   7 o  84.825     95.012      0.00    1.09819   0.01
   5   1   8 o   3.377      3.848      0.00    1.09717   0.00
   4   2   8 o  55.968     64.377      0.00    1.09662   0.01
   4   8   3 o  107.315    123.896     0.00    1.09641   0.02
   1   3   8 o  83.903     97.886     180.00   1.09572   0.01
   3   7   5 o  4531.948   5318.916   180.00   1.09521   0.67
  11   1   6 o  5466.156   6382.435    0.00    1.09275   0.74
  14   4   0 o  506.509    585.382     0.00    1.09208   0.03
   9   7   2 o  92.285     106.370    180.00   1.09191   0.01
  13   5   0 o  15.656     17.619      0.00    1.09048   0.00
   6   8   2 o  111.480    123.377    180.00   1.08925   0.02
   7   5   6 o  7202.336   7893.877    0.00    1.08849   1.02
  12   4   4 o  6654.421   7269.707    0.00    1.08824   0.88
   4   6   6 o  2242.794   2398.841    0.00    1.08656   0.32
  14   4   1 o  6563.449   6885.250    0.00    1.08468   0.84
   9   1   7 o  697.152    731.371     0.00    1.08468   0.10
  13   5   1 o  2525.909   2633.646   180.00   1.08311   0.33
  14   0   4 o  36.066     37.711     180.00   1.08230   0.00
   6   4   7 o  3231.615   3384.102   180.00   1.08207   0.45
  13   3   4 o  4065.931   4320.784   180.00   1.08074   0.53
   1   9   0 o  156.890    166.867    180.00   1.08068   0.01
   3   5   7 o  2440.002   2601.086    0.00    1.08052   0.35
   0   8   4 o  6620.872   7126.693    0.00    1.07988   0.48
   6   0   8 o  3927.311   4237.775    0.00    1.07971   0.27
   3   3   8 o  1333.429   1470.101    0.00    1.07817   0.19
  11   5   4 o  799.902    883.988    180.00   1.07799   0.11
  15   3   0 o  696.098    783.546    180.00   1.07588   0.04
   7   7   4 o  2420.963   2757.070   180.00   1.07390   0.33
   1   9   1 o  5846.422   6671.302    0.00    1.07351   0.84
   2   8   4 o  840.336    971.528    180.00   1.07137   0.12
  12   6   0 o  292.546    338.340     0.00    1.07131   0.02
  16   0   0 o  27235.557  31592.762   0.00    1.06897   0.83
  13   1   5 o   2.480      2.875     180.00   1.06889   0.00
  15   3   1 o  731.912    848.047     0.00    1.06880   0.09
  12   6   1 o  2855.048   3112.240   180.00   1.06432   0.37
  15   1   3 o  3755.320   4089.490    0.00    1.06419   0.46
   3   9   0 o  11.051     12.009     180.00   1.06382   0.00
  14   4   2 o  3341.088   3624.349    0.00    1.06335   0.41
   8   6   5 o  1848.106   2004.602    0.00    1.06309   0.25
  13   5   2 o  8352.177   9098.827    0.00    1.06187   1.05
_reflns_number_total                   376
_reflns_limit_h_min                    0
_reflns_limit_h_max                    16
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    8
_reflns_d_resolution_high              1.062
_reflns_d_resolution_low               8.552
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
