data_SE34TE06_1_publ

_pd_block_id
  2014-12-15T15:02|SE34TE06_1|Se34Te06.cif|Bruker_D8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-12-15T15:02
_audit_author_name                     Se34Te06.cif
_audit_update_record
; 2014-12-15T15:02  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                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           13
_refine_ls_goodness_of_fit_all         4.25
_refine_ls_number_restraints           0
_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
    "from E:/USF/USF data/PXRD/YD143/refinements/Se34Te06/Se34Te06.cel"
_cell_length_a                         5.7151(8)
_cell_length_b                         5.7151
_cell_length_c                         11.3974(21)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           372.26(15)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "I -4 2 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +y,-x,-z 
       3 -x,-y,+z 
       4 -y,+x,-z 
       5 -x,+y,-z 
       6 +y,+x,+z 
       7 +x,-y,-z 
       8 -y,-x,+z 
     101 +x+1/2,+y+1/2,+z+1/2 
     102 +y+1/2,-x+1/2,-z+1/2 
     103 -x+1/2,-y+1/2,+z+1/2 
     104 -y+1/2,+x+1/2,-z+1/2 
     105 -x+1/2,+y+1/2,-z+1/2 
     106 +y+1/2,+x+1/2,+z+1/2 
     107 +x+1/2,-y+1/2,-z+1/2 
     108 -y+1/2,-x+1/2,+z+1/2 

# 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
Cu
Cu1     0.0          0.5          0.25         1.0        Uiso   0.02949       4
Cu
Cu2     0.0          0.0          0.0          0.1999     Uiso   0.03992       2
Zn
Zn      0.0          0.0          0.0          0.80014    Uiso   0.03992       2
Sn
Sn      0.0          0.0          0.5          1.0        Uiso   0.03099       2
Se
Se      0.24251      0.24251      0.12934      0.90829    Uiso   0.03001       8
Te
Te      0.24251      0.24251      0.12934      0.09171    Uiso   0.03001       8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Cu2.20 Se3.63 Sn Te0.37 Zn0.80"
_chemical_formula_weight               644.48
_cell_formula_units_Z                  2

# 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
  Cu1       Se             2.44490(28)  .      1_555  N
  Cu1       Se             2.44490(28)  .      3_565  N
  Cu1       Se             2.44490(28)  .    102_455  N
  Cu1       Se             2.44490(28)  .    104_555  N
  Cu1       Te             2.44490(28)  .      1_555  N
  Cu1       Te             2.44490(28)  .      3_565  N
  Cu1       Te             2.44490(28)  .    102_455  N
  Cu1       Te             2.44490(28)  .    104_555  N
  Cu2       Se             2.45255(28)  .      1_555  N
  Cu2       Se             2.45255(28)  .      2_555  N
  Cu2       Se             2.45255(28)  .      3_555  N
  Cu2       Se             2.45255(28)  .      4_555  N
  Cu2       Te             2.45255(28)  .      1_555  N
  Cu2       Te             2.45255(28)  .      2_555  N
  Cu2       Te             2.45255(28)  .      3_555  N
  Cu2       Te             2.45255(28)  .      4_555  N
  Zn        Se             2.45255(28)  .      1_555  N
  Zn        Se             2.45255(28)  .      2_555  N
  Zn        Se             2.45255(28)  .      3_555  N
  Zn        Se             2.45255(28)  .      4_555  N
  Zn        Te             2.45255(28)  .      1_555  N
  Zn        Te             2.45255(28)  .      2_555  N
  Zn        Te             2.45255(28)  .      3_555  N
  Zn        Te             2.45255(28)  .      4_555  N
  Sn        Se             2.55032(29)  .    101_445  N
  Sn        Se             2.55032(29)  .    102_455  N
  Sn        Se             2.55032(29)  .    103_555  N
  Sn        Se             2.55032(29)  .    104_545  N
  Sn        Te             2.55032(29)  .    101_445  N
  Sn        Te             2.55032(29)  .    102_455  N
  Sn        Te             2.55032(29)  .    103_555  N
  Sn        Te             2.55032(29)  .    104_545  N
  Se        Cu1            2.44490(28)  .      1_555  N
  Se        Cu1            2.44490(28)  .      6_555  N
  Se        Cu2            2.45255(28)  .      1_555  N
  Se        Zn             2.45255(28)  .      1_555  N
  Se        Sn             2.55032(29)  .    101_554  N
  Te        Cu1            2.44490(28)  .      1_555  N
  Te        Cu1            2.44490(28)  .      6_555  N
  Te        Cu2            2.45255(28)  .      1_555  N
  Te        Zn             2.45255(28)  .      1_555  N
  Te        Sn             2.55032(29)  .    101_554  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
  Se        Cu1       Se             111.547(12)      1_555  .      3_565  N
  Se        Cu1       Se              108.444(6)      1_555  .    102_455  N
  Se        Cu1       Se              108.444(6)      1_555  .    104_555  N
  Se        Cu1       Te                     0.0      1_555  .      1_555  N
  Se        Cu1       Te             111.547(12)      1_555  .      3_565  N
  Se        Cu1       Te              108.444(6)      1_555  .    102_455  N
  Se        Cu1       Te              108.444(6)      1_555  .    104_555  N
  Se        Cu1       Se              108.444(6)      3_565  .    102_455  N
  Se        Cu1       Se              108.444(6)      3_565  .    104_555  N
  Se        Cu1       Te             111.547(12)      3_565  .      1_555  N
  Se        Cu1       Te                     0.0      3_565  .      3_565  N
  Se        Cu1       Te              108.444(6)      3_565  .    102_455  N
  Se        Cu1       Te              108.444(6)      3_565  .    104_555  N
  Se        Cu1       Se             111.547(12)    102_455  .    104_555  N
  Se        Cu1       Te              108.444(6)    102_455  .      1_555  N
  Se        Cu1       Te              108.444(6)    102_455  .      3_565  N
  Se        Cu1       Te                     0.0    102_455  .    102_455  N
  Se        Cu1       Te             111.547(12)    102_455  .    104_555  N
  Se        Cu1       Te              108.444(6)    104_555  .      1_555  N
  Se        Cu1       Te              108.444(6)    104_555  .      3_565  N
  Se        Cu1       Te             111.547(12)    104_555  .    102_455  N
  Se        Cu1       Te                     0.0    104_555  .    104_555  N
  Te        Cu1       Te             111.547(12)      1_555  .      3_565  N
  Te        Cu1       Te              108.444(6)      1_555  .    102_455  N
  Te        Cu1       Te              108.444(6)      1_555  .    104_555  N
  Te        Cu1       Te              108.444(6)      3_565  .    102_455  N
  Te        Cu1       Te              108.444(6)      3_565  .    104_555  N
  Te        Cu1       Te             111.547(12)    102_455  .    104_555  N
  Se        Cu2       Se              111.179(7)      1_555  .      2_555  N
  Se        Cu2       Se             106.107(13)      1_555  .      3_555  N
  Se        Cu2       Se              111.179(7)      1_555  .      4_555  N
  Se        Cu2       Te                     0.0      1_555  .      1_555  N
  Se        Cu2       Te              111.179(7)      1_555  .      2_555  N
  Se        Cu2       Te             106.107(13)      1_555  .      3_555  N
  Se        Cu2       Te              111.179(7)      1_555  .      4_555  N
  Se        Cu2       Se              111.179(7)      2_555  .      3_555  N
  Se        Cu2       Se             106.107(13)      2_555  .      4_555  N
  Se        Cu2       Te              111.179(7)      2_555  .      1_555  N
  Se        Cu2       Te                     0.0      2_555  .      2_555  N
  Se        Cu2       Te              111.179(7)      2_555  .      3_555  N
  Se        Cu2       Te             106.107(13)      2_555  .      4_555  N
  Se        Cu2       Se              111.179(7)      3_555  .      4_555  N
  Se        Cu2       Te             106.107(13)      3_555  .      1_555  N
  Se        Cu2       Te              111.179(7)      3_555  .      2_555  N
  Se        Cu2       Te                     0.0      3_555  .      3_555  N
  Se        Cu2       Te              111.179(7)      3_555  .      4_555  N
  Se        Cu2       Te              111.179(7)      4_555  .      1_555  N
  Se        Cu2       Te             106.107(13)      4_555  .      2_555  N
  Se        Cu2       Te              111.179(7)      4_555  .      3_555  N
  Se        Cu2       Te                     0.0      4_555  .      4_555  N
  Te        Cu2       Te              111.179(7)      1_555  .      2_555  N
  Te        Cu2       Te             106.107(13)      1_555  .      3_555  N
  Te        Cu2       Te              111.179(7)      1_555  .      4_555  N
  Te        Cu2       Te              111.179(7)      2_555  .      3_555  N
  Te        Cu2       Te             106.107(13)      2_555  .      4_555  N
  Te        Cu2       Te              111.179(7)      3_555  .      4_555  N
  Se        Zn        Se              111.179(7)      1_555  .      2_555  N
  Se        Zn        Se             106.107(13)      1_555  .      3_555  N
  Se        Zn        Se              111.179(7)      1_555  .      4_555  N
  Se        Zn        Te                     0.0      1_555  .      1_555  N
  Se        Zn        Te              111.179(7)      1_555  .      2_555  N
  Se        Zn        Te             106.107(13)      1_555  .      3_555  N
  Se        Zn        Te              111.179(7)      1_555  .      4_555  N
  Se        Zn        Se              111.179(7)      2_555  .      3_555  N
  Se        Zn        Se             106.107(13)      2_555  .      4_555  N
  Se        Zn        Te              111.179(7)      2_555  .      1_555  N
  Se        Zn        Te                     0.0      2_555  .      2_555  N
  Se        Zn        Te              111.179(7)      2_555  .      3_555  N
  Se        Zn        Te             106.107(13)      2_555  .      4_555  N
  Se        Zn        Se              111.179(7)      3_555  .      4_555  N
  Se        Zn        Te             106.107(13)      3_555  .      1_555  N
  Se        Zn        Te              111.179(7)      3_555  .      2_555  N
  Se        Zn        Te                     0.0      3_555  .      3_555  N
  Se        Zn        Te              111.179(7)      3_555  .      4_555  N
  Se        Zn        Te              111.179(7)      4_555  .      1_555  N
  Se        Zn        Te             106.107(13)      4_555  .      2_555  N
  Se        Zn        Te              111.179(7)      4_555  .      3_555  N
  Se        Zn        Te                     0.0      4_555  .      4_555  N
  Te        Zn        Te              111.179(7)      1_555  .      2_555  N
  Te        Zn        Te             106.107(13)      1_555  .      3_555  N
  Te        Zn        Te              111.179(7)      1_555  .      4_555  N
  Te        Zn        Te              111.179(7)      2_555  .      3_555  N
  Te        Zn        Te             106.107(13)      2_555  .      4_555  N
  Te        Zn        Te              111.179(7)      3_555  .      4_555  N
  Se        Sn        Se              109.519(6)    101_445  .    102_455  N
  Se        Sn        Se             109.376(13)    101_445  .    103_555  N
  Se        Sn        Se              109.519(6)    101_445  .    104_545  N
  Se        Sn        Te                     0.0    101_445  .    101_445  N
  Se        Sn        Te              109.519(6)    101_445  .    102_455  N
  Se        Sn        Te             109.376(13)    101_445  .    103_555  N
  Se        Sn        Te              109.519(6)    101_445  .    104_545  N
  Se        Sn        Se              109.519(6)    102_455  .    103_555  N
  Se        Sn        Se             109.376(13)    102_455  .    104_545  N
  Se        Sn        Te              109.519(6)    102_455  .    101_445  N
  Se        Sn        Te                     0.0    102_455  .    102_455  N
  Se        Sn        Te              109.519(6)    102_455  .    103_555  N
  Se        Sn        Te             109.376(13)    102_455  .    104_545  N
  Se        Sn        Se              109.519(6)    103_555  .    104_545  N
  Se        Sn        Te             109.376(13)    103_555  .    101_445  N
  Se        Sn        Te              109.519(6)    103_555  .    102_455  N
  Se        Sn        Te                     0.0    103_555  .    103_555  N
  Se        Sn        Te              109.519(6)    103_555  .    104_545  N
  Se        Sn        Te              109.519(6)    104_545  .    101_445  N
  Se        Sn        Te             109.376(13)    104_545  .    102_455  N
  Se        Sn        Te              109.519(6)    104_545  .    103_555  N
  Se        Sn        Te                     0.0    104_545  .    104_545  N
  Te        Sn        Te              109.519(6)    101_445  .    102_455  N
  Te        Sn        Te             109.376(13)    101_445  .    103_555  N
  Te        Sn        Te              109.519(6)    101_445  .    104_545  N
  Te        Sn        Te              109.519(6)    102_455  .    103_555  N
  Te        Sn        Te             109.376(13)    102_455  .    104_545  N
  Te        Sn        Te              109.519(6)    103_555  .    104_545  N
  Cu1       Se        Cu1            111.471(12)      1_555  .      6_555  N
  Cu1       Se        Cu2             110.969(6)      1_555  .      1_555  N
  Cu1       Se        Zn              110.969(6)      1_555  .      1_555  N
  Cu1       Se        Sn              107.754(6)      1_555  .    101_554  N
  Cu1       Se        Cu2             110.969(6)      6_555  .      1_555  N
  Cu1       Se        Zn              110.969(6)      6_555  .      1_555  N
  Cu1       Se        Sn              107.754(6)      6_555  .    101_554  N
  Cu2       Se        Zn                     0.0      1_555  .      1_555  N
  Cu2       Se        Sn             107.741(13)      1_555  .    101_554  N
  Zn        Se        Sn             107.741(13)      1_555  .    101_554  N
  Cu1       Te        Cu1            111.471(12)      1_555  .      6_555  N
  Cu1       Te        Cu2             110.969(6)      1_555  .      1_555  N
  Cu1       Te        Zn              110.969(6)      1_555  .      1_555  N
  Cu1       Te        Sn              107.754(6)      1_555  .    101_554  N
  Cu1       Te        Cu2             110.969(6)      6_555  .      1_555  N
  Cu1       Te        Zn              110.969(6)      6_555  .      1_555  N
  Cu1       Te        Sn              107.754(6)      6_555  .    101_554  N
  Cu2       Te        Zn                     0.0      1_555  .      1_555  N
  Cu2       Te        Sn             107.741(13)      1_555  .    101_554  N
  Zn        Te        Sn             107.741(13)      1_555  .    101_554  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
  Cu         4.4    0.000    0.000
 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350 64.8126 1.19100 
  International_Tables_Vol_C
  Zn         1.6    0.000    0.000
 14.0743 3.26550 7.03180 0.23330 5.16520 10.3163 2.41000 58.7097 1.30410 
  International_Tables_Vol_C
  Sn         2.0    0.000    0.000
 19.1889 5.83030 19.1005 0.50310 4.45850 26.8909 2.46630 83.9571 4.78210 
  International_Tables_Vol_C
  Se         7.266    0.000    0.000
 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430 43.8163 2.84090 
  International_Tables_Vol_C
  Te         0.734    0.000    0.000
 19.9644 4.81742 19.0138 0.42088 6.14487 28.5284 2.52390 70.8403 4.35200 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.87

loop_
      _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
      _diffrn_radiation_wavelength_id
                      1.540600      1.000   K\a~1~  1
                      1.544400      0.500   K\a~2~  2
_pd_proc_ls_prof_R_factor              0.0507
_pd_proc_ls_prof_wR_factor             0.0708
_pd_proc_ls_prof_wR_expected           0.0167
_refine_ls_R_Fsqd_factor               0.11299

_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    3430.70     2:   -821.940     3:    721.953    
;

_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_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   = -255.449 #3(GW)   = -496.521
 #4(GP)   =  558.127 #5(LX)   =    7.044 #6(LY)   =    6.891
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =   -11.75 #10(shft)=   3.6594
 #11(stec)=     0.00 #12(ptec)=     2.06 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2014-12-15T15:02:52
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              15.0
_pd_meas_2theta_range_max              100.00214
_pd_meas_2theta_range_inc              0.01998
_pd_proc_2theta_range_min              15.0
_pd_proc_2theta_range_max              100.00214
_pd_proc_2theta_range_inc              0.01998

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  4253.0     0.0002351   3261.99658   3272.50122
  4310.0     0.0002320   3261.81885   3273.11035
  4382.0     0.0002282   3261.64111   3273.80981
  4371.0     0.0002288   3261.46289   3275.95532
  4250.0     0.0002353   3261.28467   3276.90503
  4233.0     0.0002362   3261.10620   3278.66382
  4347.0     0.0002300   3260.92749   3279.93872
  4213.0     0.0002374   3260.74854   3281.41650
  4177.0     0.0002394   3260.56958   3283.14185
  4107.0     0.0002435   3260.39014   3285.17651
  4380.0     0.0002283   3260.21069   3287.61157
  4298.0     0.0002327   3260.03101   3290.58960
  4293.0     0.0002329   3259.85107   3294.33862
  4352.0     0.0002298   3259.67090   3299.22046
  4261.0     0.0002347   3259.49048   3305.80371
  4207.0     0.0002377   3259.31006   3314.93701
  4290.0     0.0002331   3259.12939   3327.81372
  4171.0     0.0002398   3258.94824   3345.99683
  4187.0     0.0002388   3258.76733   3371.33325
  4139.0     0.0002416   3258.58594   3405.76636
  4104.0     0.0002437   3258.40405   3450.95190
  4325.0     0.0002312   3258.22241   3507.78467
  4268.0     0.0002343   3258.04053   3575.78857
  4225.0     0.0002367   3257.85815   3652.39893
  4231.0     0.0002364   3257.67578   3732.19458
  4280.0     0.0002336   3257.49341   3806.14453
  4245.0     0.0002356   3257.31055   3862.24268
  4251.0     0.0002352   3257.12744   3888.85840
  4167.0     0.0002400   3256.94434   3880.08765
  4220.0     0.0002370   3256.76099   3838.47803
  4267.0     0.0002344   3256.57715   3773.20044
  4298.0     0.0002327   3256.39331   3695.90405
  4300.0     0.0002326   3256.20923   3617.03247
  4243.0     0.0002357   3256.02515   3543.88770
  4230.0     0.0002364   3255.84082   3480.60596
  4219.0     0.0002370   3255.65601   3428.79199
  4150.0     0.0002410   3255.47119   3388.26196
  4137.0     0.0002417   3255.28613   3357.75513
  4213.0     0.0002374   3255.10107   3335.45972
  4213.0     0.0002374   3254.91553   3319.47461
  4090.0     0.0002445   3254.72998   3308.08008
  4149.0     0.0002410   3254.54395   3299.88452
  4193.0     0.0002385   3254.35791   3293.85596
  4103.0     0.0002437   3254.17163   3289.27490
  4076.0     0.0002453   3253.98535   3285.66919
  4165.0     0.0002401   3253.79858   3282.73584
  4121.0     0.0002427   3253.61157   3280.28760
  4132.0     0.0002420   3253.42456   3278.20459
  4134.0     0.0002419   3253.23730   3276.40869
  4270.0     0.0002342   3253.05005   3274.84644
  4109.0     0.0002434   3252.86206   3273.47852
  4174.0     0.0002396   3252.67432   3272.27539
  4295.0     0.0002328   3252.48633   3271.21387
  4233.0     0.0002362   3252.29785   3270.27441
  4051.0     0.0002469   3252.10938   3269.44238
  4103.0     0.0002437   3251.92090   3268.70483
  4093.0     0.0002443   3251.73193   3268.05127
  4192.0     0.0002385   3251.54272   3267.47266
  4212.0     0.0002374   3251.35352   3266.96191
  4003.0     0.0002498   3251.16406   3266.51294
  4164.0     0.0002402   3250.97437   3266.12134
  4055.0     0.0002466   3250.78467   3265.78223
  3967.0     0.0002521   3250.59448   3265.49243
  4062.0     0.0002462   3250.40405   3265.24951
  4029.0     0.0002482   3250.21362   3265.05151
  4050.0     0.0002469   3250.02295   3264.89648
  4022.0     0.0002486   3249.83203   3264.78320
  4085.0     0.0002448   3249.64087   3264.71118
  4009.0     0.0002494   3249.44946   3264.68042
  4147.0     0.0002411   3249.25806   3264.69092
  3988.0     0.0002508   3249.06641   3264.74268
  4196.0     0.0002383   3248.87451   3264.83740
  4106.0     0.0002435   3248.68262   3264.97583
  4057.0     0.0002465   3248.49023   3265.16016
  4022.0     0.0002486   3248.29761   3265.39185
  4064.0     0.0002461   3248.10498   3265.67383
  3979.0     0.0002513   3247.91235   3266.00879
  4138.0     0.0002417   3247.71924   3266.40112
  4102.0     0.0002438   3247.52588   3266.85400
  4035.0     0.0002478   3247.33228   3267.37305
  3967.0     0.0002521   3247.13867   3267.96387
  4008.0     0.0002495   3246.94458   3268.63257
  4048.0     0.0002470   3246.75073   3269.38672
  3985.0     0.0002509   3246.55664   3270.23486
  4034.0     0.0002479   3246.36182   3271.18726
  4049.0     0.0002470   3246.16724   3272.25562
  4042.0     0.0002474   3245.97241   3273.45215
  4029.0     0.0002482   3245.77759   3274.79370
  4130.0     0.0002421   3245.58228   3276.29761
  3967.0     0.0002521   3245.38672   3277.98535
  4026.0     0.0002484   3245.19116   3279.88159
  4108.0     0.0002434   3244.99512   3282.01611
  4007.0     0.0002496   3244.79932   3284.42310
  4081.0     0.0002450   3244.60278   3287.14429
  4048.0     0.0002470   3244.40649   3290.22949
  3939.0     0.0002539   3244.20996   3293.73999
  4032.0     0.0002480   3244.01294   3297.74829
  3978.0     0.0002514   3243.81592   3302.34570
  4143.0     0.0002414   3243.61890   3307.64771
  4194.0     0.0002384   3243.42139   3313.80518
  4205.0     0.0002378   3243.22388   3321.03027
  4069.0     0.0002458   3243.02588   3329.63306
  4279.0     0.0002337   3242.82813   3340.10449
  4166.0     0.0002400   3242.62988   3353.24707
  4108.0     0.0002434   3242.43140   3370.38696
  4253.0     0.0002351   3242.23267   3393.68481
  4092.0     0.0002444   3242.03394   3426.49023
  4200.0     0.0002381   3241.83496   3473.70776
  4184.0     0.0002390   3241.63574   3541.92017
  4263.0     0.0002346   3241.43652   3639.16455
  4156.0     0.0002406   3241.23706   3773.95728
  4328.0     0.0002311   3241.03711   3953.59814
  4213.0     0.0002374   3240.83740   4181.86279
  4427.0     0.0002259   3240.63721   4455.93506
  4329.0     0.0002310   3240.43677   4763.31934
  4471.0     0.0002237   3240.23633   5077.97168
  4481.0     0.0002232   3240.03540   5358.30469
  4420.0     0.0002262   3239.83472   5552.67676
  4578.0     0.0002184   3239.63354   5618.36963
  4586.0     0.0002181   3239.43213   5542.57910
  4547.0     0.0002199   3239.23071   5345.49951
  4544.0     0.0002201   3239.02905   5068.23779
  4420.0     0.0002262   3238.82690   4757.69971
  4312.0     0.0002319   3238.62500   4453.39893
  4222.0     0.0002369   3238.42285   4181.13818
  4143.0     0.0002414   3238.22021   3953.79370
  4182.0     0.0002391   3238.01782   3774.24219
  3967.0     0.0002521   3237.81470   3638.95264
  3897.0     0.0002566   3237.61182   3540.77173
  4059.0     0.0002464   3237.40845   3471.41895
  3892.0     0.0002569   3237.20508   3423.06323
  4028.0     0.0002483   3237.00146   3389.21094
  3939.0     0.0002539   3236.79761   3365.01758
  3946.0     0.0002534   3236.59351   3347.11719
  3903.0     0.0002562   3236.38965   3333.32544
  3870.0     0.0002584   3236.18506   3322.27856
  3975.0     0.0002516   3235.98047   3313.14624
  3883.0     0.0002575   3235.77588   3305.41968
  3833.0     0.0002609   3235.57080   3298.77295
  3867.0     0.0002586   3235.36572   3292.99072
  3805.0     0.0002628   3235.16040   3287.91577
  3901.0     0.0002563   3234.95483   3283.02026
  3876.0     0.0002580   3234.74927   3279.04199
  3838.0     0.0002606   3234.54321   3275.28247
  3890.0     0.0002571   3234.33716   3272.09448
  3780.0     0.0002646   3234.13086   3269.21899
  3958.0     0.0002527   3233.92432   3266.61450
  3763.0     0.0002657   3233.71777   3264.24561
  3731.0     0.0002680   3233.51099   3262.08228
  3801.0     0.0002631   3233.30396   3260.10010
  3834.0     0.0002608   3233.09644   3258.27686
  3738.0     0.0002675   3232.88916   3256.59473
  3738.0     0.0002675   3232.68164   3255.03760
  3756.0     0.0002662   3232.47363   3253.59155
  3717.0     0.0002690   3232.26587   3252.24487
  3800.0     0.0002632   3232.05762   3250.98706
  3805.0     0.0002628   3231.84937   3249.80981
  3696.0     0.0002706   3231.64087   3248.70410
  3710.0     0.0002695   3231.43188   3247.66406
  3858.0     0.0002592   3231.22290   3246.68237
  3724.0     0.0002685   3231.01392   3245.75439
  3762.0     0.0002658   3230.80444   3244.87524
  3843.0     0.0002602   3230.59497   3244.04028
  3648.0     0.0002741   3230.38550   3243.24585
  3642.0     0.0002746   3230.17554   3242.48828
  3711.0     0.0002695   3229.96558   3241.76514
  3654.0     0.0002737   3229.75537   3241.07275
  3758.0     0.0002661   3229.54492   3240.40918
  3747.0     0.0002669   3229.33423   3239.77197
  3734.0     0.0002678   3229.12329   3239.15918
  3650.0     0.0002740   3228.91260   3238.56909
  3760.0     0.0002660   3228.70142   3237.99976
  3596.0     0.0002781   3228.48999   3237.44971
  3575.0     0.0002797   3228.27856   3236.91748
  3666.0     0.0002728   3228.06665   3236.40210
  3634.0     0.0002752   3227.85498   3235.90234
  3688.0     0.0002711   3227.64258   3235.41699
  3636.0     0.0002750   3227.43042   3234.94531
  3677.0     0.0002720   3227.21802   3234.48584
  3641.0     0.0002746   3227.00513   3234.03833
  3756.0     0.0002662   3226.79224   3233.60181
  3565.0     0.0002805   3226.57935   3233.17554
  3621.0     0.0002762   3226.36621   3232.75903
  3608.0     0.0002772   3226.15283   3232.35156
  3674.0     0.0002722   3225.93921   3231.95264
  3569.0     0.0002802   3225.72559   3231.56152
  3677.0     0.0002720   3225.51147   3231.17822
  3593.0     0.0002783   3225.29736   3230.80176
  3662.0     0.0002731   3225.08325   3230.43213
  3641.0     0.0002746   3224.86865   3230.06885
  3608.0     0.0002772   3224.65381   3229.71143
  3670.0     0.0002725   3224.43896   3229.35962
  3585.0     0.0002789   3224.22388   3229.01294
  3680.0     0.0002717   3224.00854   3228.67139
  3705.0     0.0002699   3223.79346   3228.33472
  3630.0     0.0002755   3223.57788   3228.00244
  3688.0     0.0002711   3223.36182   3227.67432
  3629.0     0.0002756   3223.14600   3227.35059
  3539.0     0.0002826   3222.92993   3227.03027
  3652.0     0.0002738   3222.71362   3226.71387
  3622.0     0.0002761   3222.49707   3226.40088
  3470.0     0.0002882   3222.28052   3226.09106
  3635.0     0.0002751   3222.06323   3225.78418
  3521.0     0.0002840   3221.84644   3225.48047
  3519.0     0.0002842   3221.62915   3225.17993
  3586.0     0.0002789   3221.41187   3224.88135
  3603.0     0.0002775   3221.19409   3224.58594
  3566.0     0.0002804   3220.97632   3224.29248
  3614.0     0.0002767   3220.75854   3224.00171
  3581.0     0.0002793   3220.54028   3223.71289
  3558.0     0.0002811   3220.32202   3223.42603
  3581.0     0.0002793   3220.10352   3223.14160
  3532.0     0.0002831   3219.88452   3222.85889
  3479.0     0.0002874   3219.66577   3222.57788
  3616.0     0.0002765   3219.44678   3222.29858
  3546.0     0.0002820   3219.22754   3222.02124
  3620.0     0.0002762   3219.00806   3221.74561
  3598.0     0.0002779   3218.78857   3221.47095
  3497.0     0.0002860   3218.56860   3221.19800
  3405.0     0.0002937   3218.34888   3220.92651
  3515.0     0.0002845   3218.12866   3220.65625
  3347.0     0.0002988   3217.90820   3220.38721
  3359.0     0.0002977   3217.68799   3220.11963
  3584.0     0.0002790   3217.46729   3219.85303
  3387.0     0.0002952   3217.24658   3219.58716
  3509.0     0.0002850   3217.02539   3219.32300
  3419.0     0.0002925   3216.80420   3219.05957
  3490.0     0.0002865   3216.58252   3218.79712
  3425.0     0.0002920   3216.36108   3218.53564
  3440.0     0.0002907   3216.13940   3218.27515
  3390.0     0.0002950   3215.91772   3218.01538
  3419.0     0.0002925   3215.69556   3217.75659
  3416.0     0.0002927   3215.47314   3216.16675
  3435.0     0.0002911   3215.25073   3215.93237
  3453.0     0.0002896   3215.02808   3215.03345
  3393.0     0.0002947   3214.80542   3214.81079
  3386.0     0.0002953   3214.58228   3214.58765
  3414.0     0.0002929   3214.35913   3214.36450
  3551.0     0.0002816   3214.13574   3214.14111
  3482.0     0.0002872   3213.91211   3213.91772
  3487.0     0.0002868   3213.68872   3213.69409
  3404.0     0.0002938   3213.46460   3213.47021
  3563.0     0.0002807   3213.24048   3213.24609
  3431.0     0.0002915   3213.01660   3213.02173
  3470.0     0.0002882   3212.79224   3212.79736
  3588.0     0.0002787   3212.56763   3212.57275
  3487.0     0.0002868   3212.34277   3212.34814
  3381.0     0.0002958   3212.11792   3212.12305
  3589.0     0.0002786   3211.89282   3211.89819
  3460.0     0.0002890   3211.66748   3211.67285
  3577.0     0.0002796   3211.44189   3211.44727
  3568.0     0.0002803   3211.21655   3211.22168
  3553.0     0.0002815   3210.99048   3211.88599
  3557.0     0.0002811   3210.76465   3211.67871
  3693.0     0.0002708   3210.53857   3211.90771
  3599.0     0.0002779   3210.31226   3211.71021
  3631.0     0.0002754   3210.08569   3211.51343
  3571.0     0.0002800   3209.85889   3211.31714
  3518.0     0.0002843   3209.63208   3211.12183
  3686.0     0.0002713   3209.40503   3210.92725
  3618.0     0.0002764   3209.17798   3210.73340
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  4068.0     0.0002458   2890.53394   3797.75830
  3937.0     0.0002540   2890.98560   3778.04492
  3837.0     0.0002606   2891.43750   3756.41309
  3867.0     0.0002586   2891.88940   3733.08887
  3864.0     0.0002588   2892.34204   3708.25244
  3749.0     0.0002667   2892.79468   3682.11621
  3708.0     0.0002697   2893.24756   3654.78247
  3625.0     0.0002759   2893.70117   3626.52710
  3616.0     0.0002765   2894.15479   3597.48120
  3575.0     0.0002797   2894.60864   3567.77612
  3532.0    .            .            .
_pd_meas_number_of_points              4256
_pd_proc_number_of_points              4256

_reflns_number_total                   152
_reflns_limit_h_min                    0
_reflns_limit_h_max                    5
_reflns_limit_k_min                    0
_reflns_limit_k_max                    4
_reflns_limit_l_min                    0
_reflns_limit_l_max                    11
_reflns_d_resolution_high              1.009
_reflns_d_resolution_low               5.699
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
