data_SE38TE02_publ

_pd_block_id
  2014-12-15T14:33|SE38TE02|Se38Te02.cif|Bruker_D8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-12-15T14:33
_audit_author_name                     Se38Te02.cif
_audit_update_record
; 2014-12-15T14:33  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                0.02
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           9
_refine_ls_goodness_of_fit_all         4.91
_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/Se38Te02/Se38Te02.cel"
_cell_length_a                         5.69703(19)
_cell_length_b                         5.69703
_cell_length_c                         11.3608(7)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           368.729(26)
_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   0.03029       4
Cu
Cu2     0.0          0.0          0.0          0.20003    Uiso   0.0464        2
Zn
Zn      0.0          0.0          0.0          0.78917    Uiso   0.04639       2
Sn
Sn      0.0          0.0          0.5          1.0        Uiso   0.02812       2
Se
Se      0.24202      0.24202      0.12904      0.9505     Uiso   0.01853       8
Te
Te      0.24202      0.24202      0.12904      0.0495     Uiso   0.01853       8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Cu2.20 Se3.80 Sn Te0.20 Zn0.79"
_chemical_formula_weight               635.56
_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              2.43919(7)  .      1_555  N
  Cu1       Se              2.43919(7)  .      3_565  N
  Cu1       Se              2.43919(7)  .    102_455  N
  Cu1       Se              2.43919(7)  .    104_555  N
  Cu1       Te              2.43919(7)  .      1_555  N
  Cu1       Te              2.43919(7)  .      3_565  N
  Cu1       Te              2.43919(7)  .    102_455  N
  Cu1       Te              2.43919(7)  .    104_555  N
  Cu2       Se              2.43955(8)  .      1_555  N
  Cu2       Se              2.43955(8)  .      2_555  N
  Cu2       Se              2.43955(8)  .      3_555  N
  Cu2       Se              2.43955(8)  .      4_555  N
  Cu2       Te              2.43955(8)  .      1_555  N
  Cu2       Te              2.43955(8)  .      2_555  N
  Cu2       Te              2.43955(8)  .      3_555  N
  Cu2       Te              2.43955(8)  .      4_555  N
  Zn        Se              2.43955(8)  .      1_555  N
  Zn        Se              2.43955(8)  .      2_555  N
  Zn        Se              2.43955(8)  .      3_555  N
  Zn        Se              2.43955(8)  .      4_555  N
  Zn        Te              2.43955(8)  .      1_555  N
  Zn        Te              2.43955(8)  .      2_555  N
  Zn        Te              2.43955(8)  .      3_555  N
  Zn        Te              2.43955(8)  .      4_555  N
  Sn        Se              2.54345(8)  .    101_445  N
  Sn        Se              2.54345(8)  .    102_455  N
  Sn        Se              2.54345(8)  .    103_555  N
  Sn        Se              2.54345(8)  .    104_545  N
  Sn        Te              2.54345(8)  .    101_445  N
  Sn        Te              2.54345(8)  .    102_455  N
  Sn        Te              2.54345(8)  .    103_555  N
  Sn        Te              2.54345(8)  .    104_545  N
  Se        Cu1             2.43919(7)  .      1_555  N
  Se        Cu1             2.43919(7)  .      6_555  N
  Se        Cu2             2.43955(8)  .      1_555  N
  Se        Zn              2.43955(8)  .      1_555  N
  Se        Sn              2.54345(8)  .    101_554  N
  Te        Cu1             2.43919(7)  .      1_555  N
  Te        Cu1             2.43919(7)  .      6_555  N
  Te        Cu2             2.43955(8)  .      1_555  N
  Te        Zn              2.43955(8)  .      1_555  N
  Te        Sn              2.54345(8)  .    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              111.419(4)      1_555  .      3_565  N
  Se        Cu1       Se            108.5064(19)      1_555  .    102_455  N
  Se        Cu1       Se            108.5064(19)      1_555  .    104_555  N
  Se        Cu1       Te                     0.0      1_555  .      1_555  N
  Se        Cu1       Te              111.419(4)      1_555  .      3_565  N
  Se        Cu1       Te            108.5064(19)      1_555  .    102_455  N
  Se        Cu1       Te            108.5064(19)      1_555  .    104_555  N
  Se        Cu1       Se            108.5064(19)      3_565  .    102_455  N
  Se        Cu1       Se            108.5064(19)      3_565  .    104_555  N
  Se        Cu1       Te              111.419(4)      3_565  .      1_555  N
  Se        Cu1       Te                     0.0      3_565  .      3_565  N
  Se        Cu1       Te            108.5064(19)      3_565  .    102_455  N
  Se        Cu1       Te            108.5064(19)      3_565  .    104_555  N
  Se        Cu1       Se              111.419(4)    102_455  .    104_555  N
  Se        Cu1       Te            108.5064(19)    102_455  .      1_555  N
  Se        Cu1       Te            108.5064(19)    102_455  .      3_565  N
  Se        Cu1       Te                     0.0    102_455  .    102_455  N
  Se        Cu1       Te              111.419(4)    102_455  .    104_555  N
  Se        Cu1       Te            108.5064(19)    104_555  .      1_555  N
  Se        Cu1       Te            108.5064(19)    104_555  .      3_565  N
  Se        Cu1       Te              111.419(4)    104_555  .    102_455  N
  Se        Cu1       Te                     0.0    104_555  .    104_555  N
  Te        Cu1       Te              111.419(4)      1_555  .      3_565  N
  Te        Cu1       Te            108.5064(19)      1_555  .    102_455  N
  Te        Cu1       Te            108.5064(19)      1_555  .    104_555  N
  Te        Cu1       Te            108.5064(19)      3_565  .    102_455  N
  Te        Cu1       Te            108.5064(19)      3_565  .    104_555  N
  Te        Cu1       Te              111.419(4)    102_455  .    104_555  N
  Se        Cu2       Se            111.1685(21)      1_555  .      2_555  N
  Se        Cu2       Se              106.128(4)      1_555  .      3_555  N
  Se        Cu2       Se            111.1685(21)      1_555  .      4_555  N
  Se        Cu2       Te                     0.0      1_555  .      1_555  N
  Se        Cu2       Te            111.1685(21)      1_555  .      2_555  N
  Se        Cu2       Te              106.128(4)      1_555  .      3_555  N
  Se        Cu2       Te            111.1685(21)      1_555  .      4_555  N
  Se        Cu2       Se            111.1685(21)      2_555  .      3_555  N
  Se        Cu2       Se              106.128(4)      2_555  .      4_555  N
  Se        Cu2       Te            111.1685(21)      2_555  .      1_555  N
  Se        Cu2       Te                     0.0      2_555  .      2_555  N
  Se        Cu2       Te            111.1685(21)      2_555  .      3_555  N
  Se        Cu2       Te              106.128(4)      2_555  .      4_555  N
  Se        Cu2       Se            111.1685(21)      3_555  .      4_555  N
  Se        Cu2       Te              106.128(4)      3_555  .      1_555  N
  Se        Cu2       Te            111.1685(21)      3_555  .      2_555  N
  Se        Cu2       Te                     0.0      3_555  .      3_555  N
  Se        Cu2       Te            111.1685(21)      3_555  .      4_555  N
  Se        Cu2       Te            111.1685(21)      4_555  .      1_555  N
  Se        Cu2       Te              106.128(4)      4_555  .      2_555  N
  Se        Cu2       Te            111.1685(21)      4_555  .      3_555  N
  Se        Cu2       Te                     0.0      4_555  .      4_555  N
  Te        Cu2       Te            111.1685(21)      1_555  .      2_555  N
  Te        Cu2       Te              106.128(4)      1_555  .      3_555  N
  Te        Cu2       Te            111.1685(21)      1_555  .      4_555  N
  Te        Cu2       Te            111.1685(21)      2_555  .      3_555  N
  Te        Cu2       Te              106.128(4)      2_555  .      4_555  N
  Te        Cu2       Te            111.1685(21)      3_555  .      4_555  N
  Se        Zn        Se            111.1685(21)      1_555  .      2_555  N
  Se        Zn        Se              106.128(4)      1_555  .      3_555  N
  Se        Zn        Se            111.1685(21)      1_555  .      4_555  N
  Se        Zn        Te                     0.0      1_555  .      1_555  N
  Se        Zn        Te            111.1685(21)      1_555  .      2_555  N
  Se        Zn        Te              106.128(4)      1_555  .      3_555  N
  Se        Zn        Te            111.1685(21)      1_555  .      4_555  N
  Se        Zn        Se            111.1685(21)      2_555  .      3_555  N
  Se        Zn        Se              106.128(4)      2_555  .      4_555  N
  Se        Zn        Te            111.1685(21)      2_555  .      1_555  N
  Se        Zn        Te                     0.0      2_555  .      2_555  N
  Se        Zn        Te            111.1685(21)      2_555  .      3_555  N
  Se        Zn        Te              106.128(4)      2_555  .      4_555  N
  Se        Zn        Se            111.1685(21)      3_555  .      4_555  N
  Se        Zn        Te              106.128(4)      3_555  .      1_555  N
  Se        Zn        Te            111.1685(21)      3_555  .      2_555  N
  Se        Zn        Te                     0.0      3_555  .      3_555  N
  Se        Zn        Te            111.1685(21)      3_555  .      4_555  N
  Se        Zn        Te            111.1685(21)      4_555  .      1_555  N
  Se        Zn        Te              106.128(4)      4_555  .      2_555  N
  Se        Zn        Te            111.1685(21)      4_555  .      3_555  N
  Se        Zn        Te                     0.0      4_555  .      4_555  N
  Te        Zn        Te            111.1685(21)      1_555  .      2_555  N
  Te        Zn        Te              106.128(4)      1_555  .      3_555  N
  Te        Zn        Te            111.1685(21)      1_555  .      4_555  N
  Te        Zn        Te            111.1685(21)      2_555  .      3_555  N
  Te        Zn        Te              106.128(4)      2_555  .      4_555  N
  Te        Zn        Te            111.1685(21)      3_555  .      4_555  N
  Se        Sn        Se            109.4031(20)    101_445  .    102_455  N
  Se        Sn        Se              109.608(4)    101_445  .    103_555  N
  Se        Sn        Se            109.4031(20)    101_445  .    104_545  N
  Se        Sn        Te                     0.0    101_445  .    101_445  N
  Se        Sn        Te            109.4031(20)    101_445  .    102_455  N
  Se        Sn        Te              109.608(4)    101_445  .    103_555  N
  Se        Sn        Te            109.4031(20)    101_445  .    104_545  N
  Se        Sn        Se            109.4031(20)    102_455  .    103_555  N
  Se        Sn        Se              109.608(4)    102_455  .    104_545  N
  Se        Sn        Te            109.4031(20)    102_455  .    101_445  N
  Se        Sn        Te                     0.0    102_455  .    102_455  N
  Se        Sn        Te            109.4031(20)    102_455  .    103_555  N
  Se        Sn        Te              109.608(4)    102_455  .    104_545  N
  Se        Sn        Se            109.4031(20)    103_555  .    104_545  N
  Se        Sn        Te              109.608(4)    103_555  .    101_445  N
  Se        Sn        Te            109.4031(20)    103_555  .    102_455  N
  Se        Sn        Te                     0.0    103_555  .    103_555  N
  Se        Sn        Te            109.4031(20)    103_555  .    104_545  N
  Se        Sn        Te            109.4031(20)    104_545  .    101_445  N
  Se        Sn        Te              109.608(4)    104_545  .    102_455  N
  Se        Sn        Te            109.4031(20)    104_545  .    103_555  N
  Se        Sn        Te                     0.0    104_545  .    104_545  N
  Te        Sn        Te            109.4031(20)    101_445  .    102_455  N
  Te        Sn        Te              109.608(4)    101_445  .    103_555  N
  Te        Sn        Te            109.4031(20)    101_445  .    104_545  N
  Te        Sn        Te            109.4031(20)    102_455  .    103_555  N
  Te        Sn        Te              109.608(4)    102_455  .    104_545  N
  Te        Sn        Te            109.4031(20)    103_555  .    104_545  N
  Cu1       Se        Cu1             111.333(4)      1_555  .      6_555  N
  Cu1       Se        Cu2           111.0765(19)      1_555  .      1_555  N
  Cu1       Se        Zn            111.0765(19)      1_555  .      1_555  N
  Cu1       Se        Sn            107.6498(20)      1_555  .    101_554  N
  Cu1       Se        Cu2           111.0765(19)      6_555  .      1_555  N
  Cu1       Se        Zn            111.0765(19)      6_555  .      1_555  N
  Cu1       Se        Sn            107.6498(20)      6_555  .    101_554  N
  Cu2       Se        Zn                     0.0      1_555  .      1_555  N
  Cu2       Se        Sn              107.868(4)      1_555  .    101_554  N
  Zn        Se        Sn              107.868(4)      1_555  .    101_554  N
  Cu1       Te        Cu1             111.333(4)      1_555  .      6_555  N
  Cu1       Te        Cu2           111.0765(19)      1_555  .      1_555  N
  Cu1       Te        Zn            111.0765(19)      1_555  .      1_555  N
  Cu1       Te        Sn            107.6498(20)      1_555  .    101_554  N
  Cu1       Te        Cu2           111.0765(19)      6_555  .      1_555  N
  Cu1       Te        Zn            111.0765(19)      6_555  .      1_555  N
  Cu1       Te        Sn            107.6498(20)      6_555  .    101_554  N
  Cu2       Te        Zn                     0.0      1_555  .      1_555  N
  Cu2       Te        Sn              107.868(4)      1_555  .    101_554  N
  Zn        Te        Sn              107.868(4)      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         1.578    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         7.604    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         0.396    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              0.0572
_pd_proc_ls_prof_wR_factor             0.0804
_pd_proc_ls_prof_wR_expected           0.0164
_refine_ls_R_Fsqd_factor               0.12490

_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    3398.36     2:   -629.213     3:    553.628    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =    -0.64220E-01
Correction is not refined.
;
_exptl_absorpt_correction_T_min        1.18344
_exptl_absorpt_correction_T_max        1.18724
# 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)   =   13.874 #2(GV)   = -186.712 #3(GW)   =   46.669
 #4(GP)   =    3.152 #5(LX)   =    4.222 #6(LY)   =    9.626
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =    -0.29 #10(shft)=  -2.8163
 #11(stec)=    -3.27 #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                 2014-12-15T14:33:46
_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
  4029.0      0.0002482   3270.04272   3275.96899
  4059.0      0.0002464   3269.90649   3276.22192
  4029.0      0.0002482   3269.77002   3276.51416
  4047.0      0.0002471   3269.63354   3276.85132
  4048.0      0.0002470   3269.49658   3277.23975
  4017.0      0.0002489   3269.35962   3277.68726
  3980.0      0.0002513   3269.22241   3278.20239
  4115.0      0.0002430   3269.08521   3278.79663
  3911.0      0.0002557   3268.94800   3279.48340
  4024.0      0.0002485   3268.81030   3280.27832
  3969.0      0.0002520   3268.67236   3281.20166
  4033.0      0.0002480   3268.53467   3282.27686
  4061.0      0.0002462   3268.39648   3283.53491
  4058.0      0.0002464   3268.25806   3285.01367
  3944.0      0.0002535   3268.11987   3286.76245
  3872.0      0.0002583   3267.98120   3288.84595
  4073.0      0.0002455   3267.84253   3291.35254
  3986.0      0.0002509   3267.70386   3294.41748
  3967.0      0.0002521   3267.56470   3298.26123
  3901.0      0.0002563   3267.42554   3303.28223
  4006.0      0.0002496   3267.28613   3310.21899
  3867.0      0.0002586   3267.14673   3320.41431
  4004.0      0.0002498   3267.00708   3336.15918
  3991.0      0.0002506   3266.86743   3360.97827
  4029.0      0.0002482   3266.72729   3399.64087
  3999.0      0.0002501   3266.58716   3457.49902
  4128.0      0.0002422   3266.44702   3539.04590
  4244.0      0.0002356   3266.30640   3645.58301
  4090.0      0.0002445   3266.16577   3772.44458
  4273.0      0.0002340   3266.02490   3905.79517
  4325.0      0.0002312   3265.88428   4020.41431
  4382.0      0.0002282   3265.74292   4085.12451
  4509.0      0.0002218   3265.60205   4080.15112
  4414.0      0.0002266   3265.46045   4009.33521
  4171.0      0.0002398   3265.31909   3894.28320
  4151.0      0.0002409   3265.17725   3762.84521
  4161.0      0.0002403   3265.03540   3638.18994
  3911.0      0.0002557   3264.89331   3533.64087
  3947.0      0.0002534   3264.75122   3455.40308
  4025.0      0.0002484   3264.60913   3398.45581
  3989.0      0.0002507   3264.46631   3360.16162
  3933.0      0.0002543   3264.32397   3336.26196
  3903.0      0.0002562   3264.18115   3320.35376
  3860.0      0.0002591   3264.03809   3309.93115
  4015.0      0.0002491   3263.89502   3302.76807
  3969.0      0.0002520   3263.75171   3297.53662
  3835.0      0.0002608   3263.60840   3293.49707
  3856.0      0.0002593   3263.46484   3290.24683
  3760.0      0.0002660   3263.32104   3287.55933
  3891.0      0.0002570   3263.17725   3285.29907
  3810.0      0.0002625   3263.03320   3283.37549
  3868.0      0.0002585   3262.88916   3281.72534
  3847.0      0.0002599   3262.74487   3280.29858
  3918.0      0.0002552   3262.60010   3279.05859
  3883.0      0.0002575   3262.45557   3277.97485
  3919.0      0.0002552   3262.31079   3277.02344
  3872.0      0.0002583   3262.16577   3276.18579
  3964.0      0.0002523   3262.02075   3275.44580
  3885.0      0.0002574   3261.87549   3274.79053
  3927.0      0.0002546   3261.72998   3274.20996
  3823.0      0.0002616   3261.58447   3273.69482
  3881.0      0.0002577   3261.43872   3273.23804
  3804.0      0.0002629   3261.29272   3272.83398
  3861.0      0.0002590   3261.14673   3272.47778
  3860.0      0.0002591   3261.00073   3272.16553
  3824.0      0.0002615   3260.85449   3271.89331
  3780.0      0.0002646   3260.70776   3271.65894
  3807.0      0.0002627   3260.56128   3271.45923
  3866.0      0.0002587   3260.41455   3271.29419
  3925.0      0.0002548   3260.26758   3271.16089
  3911.0      0.0002557   3260.12036   3271.05933
  3778.0      0.0002647   3259.97314   3270.98828
  3797.0      0.0002634   3259.82568   3270.94751
  3736.0      0.0002677   3259.67822   3270.93750
  3759.0      0.0002660   3259.53052   3270.95825
  3821.0      0.0002617   3259.38257   3271.00977
  3790.0      0.0002639   3259.23462   3271.09399
  3733.0      0.0002679   3259.08643   3271.21118
  3855.0      0.0002594   3258.93799   3271.36353
  3873.0      0.0002582   3258.78955   3271.55225
  3720.0      0.0002688   3258.64087   3271.78003
  3821.0      0.0002617   3258.49219   3272.04907
  3745.0      0.0002670   3258.34326   3272.36279
  3681.0      0.0002717   3258.19409   3272.72388
  3737.0      0.0002676   3258.04468   3273.13672
  3727.0      0.0002683   3257.89575   3273.60669
  3789.0      0.0002639   3257.74609   3274.13867
  3845.0      0.0002601   3257.59619   3274.73901
  3781.0      0.0002645   3257.44629   3275.41479
  3840.0      0.0002604   3257.29663   3276.17407
  3767.0      0.0002655   3257.14624   3277.02783
  3690.0      0.0002710   3256.99609   3277.98608
  3803.0      0.0002630   3256.84546   3279.06250
  3846.0      0.0002600   3256.69507   3280.27344
  3795.0      0.0002635   3256.54419   3281.63574
  3787.0      0.0002641   3256.39331   3283.17236
  3784.0      0.0002643   3256.24243   3284.90894
  3765.0      0.0002656   3256.09106   3286.87549
  3620.0      0.0002762   3255.93970   3289.11011
  3702.0      0.0002701   3255.78833   3291.65747
  3820.0      0.0002618   3255.63647   3294.57251
  3881.0      0.0002577   3255.48486   3297.92310
  3694.0      0.0002707   3255.33276   3301.79297
  3849.0      0.0002598   3255.18091   3306.28711
  3832.0      0.0002610   3255.02832   3311.53760
  3748.0      0.0002668   3254.87598   3317.71558
  3857.0      0.0002593   3254.72363   3325.04126
  3800.0      0.0002632   3254.57080   3333.81470
  3961.0      0.0002525   3254.41797   3344.46265
  3927.0      0.0002546   3254.26489   3357.66235
  3809.0      0.0002625   3254.11182   3374.61279
  3874.0      0.0002581   3253.95874   3397.61768
  3957.0      0.0002527   3253.80518   3431.19165
  3991.0      0.0002506   3253.65137   3483.70801
  4050.0      0.0002469   3253.49780   3569.29590
  4072.0      0.0002456   3253.34375   3708.63940
  4270.0      0.0002342   3253.18994   3926.89526
  4557.0      0.0002194   3253.03564   4246.87256
  4716.0      0.0002120   3252.88135   4677.25000
  5189.0      0.0001927   3252.72681   5197.77441
  5362.0      0.0001865   3252.57227   5741.80664
  5863.0      0.0001706   3252.41748   6187.43896
  6237.0      0.0001603   3252.26245   6396.52051
  6306.0      0.0001586   3252.10742   6308.92529
  5933.0      0.0001685   3251.95239   5968.20654
  5231.0      0.0001912   3251.79688   5474.06201
  4724.0      0.0002117   3251.64136   4943.92480
  4249.0      0.0002353   3251.48584   4469.30225
  3908.0      0.0002559   3251.32983   4093.94238
  3758.0      0.0002661   3251.17383   3823.32471
  3772.0      0.0002651   3251.01782   3642.67114
  3685.0      0.0002714   3250.86157   3527.83154
  3761.0      0.0002659   3250.70508   3456.82104
  3792.0      0.0002637   3250.54858   3412.25073
  3728.0      0.0002682   3250.39209   3382.87720
  3704.0      0.0002700   3250.23511   3362.12988
  3599.0      0.0002779   3250.07813   3346.47192
  3754.0      0.0002664   3249.92090   3334.06470
  3611.0      0.0002769   3249.76367   3323.91846
  3601.0      0.0002777   3249.60620   3315.46021
  3766.0      0.0002655   3249.44873   3308.31348
  3660.0      0.0002732   3249.29102   3302.21436
  3679.0      0.0002718   3249.13306   3296.96460
  3500.0      0.0002857   3248.97510   3292.40967
  3574.0      0.0002798   3248.81689   3288.43018
  3616.0      0.0002765   3248.65869   3284.92993
  3685.0      0.0002714   3248.50000   3281.83301
  3657.0      0.0002734   3248.34155   3279.07715
  3555.0      0.0002813   3248.18286   3276.61157
  3544.0      0.0002822   3248.02393   3274.39502
  3689.0      0.0002711   3247.86475   3272.39307
  3643.0      0.0002745   3247.70557   3270.57690
  3637.0      0.0002750   3247.54639   3268.92212
  3561.0      0.0002808   3247.38696   3267.40894
  3580.0      0.0002793   3247.22729   3266.01978
  3651.0      0.0002739   3247.06738   3264.73999
  3632.0      0.0002753   3246.90771   3263.55713
  3621.0      0.0002762   3246.74756   3262.45996
  3489.0      0.0002866   3246.58740   3261.43945
  3564.0      0.0002806   3246.42700   3260.48779
  3623.0      0.0002760   3246.26660   3259.59692
  3566.0      0.0002804   3246.10596   3258.76147
  3563.0      0.0002807   3245.94507   3257.97583
  3497.0      0.0002860   3245.78442   3257.23511
  3558.0      0.0002811   3245.62329   3256.53491
  3605.0      0.0002774   3245.46191   3255.87207
  3587.0      0.0002788   3245.30078   3255.24243
  3457.0      0.0002893   3245.13916   3254.64355
  3613.0      0.0002768   3244.97778   3254.07300
  3520.0      0.0002841   3244.81592   3253.52783
  3600.0      0.0002778   3244.65405   3253.00659
  3485.0      0.0002869   3244.49194   3252.50659
  3494.0      0.0002862   3244.32959   3252.02661
  3509.0      0.0002850   3244.16748   3251.56519
  3452.0      0.0002897   3244.00488   3251.12061
  3574.0      0.0002798   3243.84229   3250.69165
  3437.0      0.0002910   3243.67944   3250.27710
  3392.0      0.0002948   3243.51660   3249.87646
  3611.0      0.0002769   3243.35352   3249.48779
  3430.0      0.0002915   3243.19043   3249.11108
  3461.0      0.0002889   3243.02686   3248.74512
  3526.0      0.0002836   3242.86353   3248.38916
  3421.0      0.0002923   3242.69995   3248.04272
  3415.0      0.0002928   3242.53613   3247.70483
  3543.0      0.0002822   3242.37231   3247.37524
  3395.0      0.0002946   3242.20825   3247.05322
  3494.0      0.0002862   3242.04395   3246.73877
  3493.0      0.0002863   3241.87964   3246.43091
  3398.0      0.0002943   3241.71509   3246.12939
  3555.0      0.0002813   3241.55054   3245.83398
  3499.0      0.0002858   3241.38599   3245.54395
  3502.0      0.0002856   3241.22095   3245.25928
  3391.0      0.0002949   3241.05591   3244.97974
  3417.0      0.0002927   3240.89087   3244.70435
  3468.0      0.0002884   3240.72534   3244.43384
  3451.0      0.0002898   3240.56006   3244.16724
  3391.0      0.0002949   3240.39429   3243.90479
  3442.0      0.0002905   3240.22876   3243.64600
  3367.0      0.0002970   3240.06274   3243.39063
  3478.0      0.0002875   3239.89673   3243.13867
  3496.0      0.0002860   3239.73071   3242.88965
  3409.0      0.0002933   3239.56421   3242.64404
  3459.0      0.0002891   3239.39771   3242.40063
  3377.0      0.0002961   3239.23145   3242.16064
  3487.0      0.0002868   3239.06470   3241.92285
  3427.0      0.0002918   3238.89771   3239.85864
  3390.0      0.0002950   3238.73071   3239.66870
  3424.0      0.0002921   3238.56348   3238.56567
  3402.0      0.0002939   3238.39624   3238.39844
  3417.0      0.0002927   3238.22876   3238.23096
  3375.0      0.0002963   3238.06128   3238.06348
  3450.0      0.0002899   3237.89380   3237.89575
  3305.0      0.0003026   3237.72583   3237.72778
  3466.0      0.0002885   3237.55786   3237.55981
  3383.0      0.0002956   3237.38989   3237.39185
  3327.0      0.0003006   3237.22144   3237.22363
  3449.0      0.0002899   3237.05298   3237.05518
  3318.0      0.0003014   3236.88477   3236.88647
  3293.0      0.0003037   3236.71582   3236.71802
  3241.0      0.0003085   3236.54712   3236.54907
  3311.0      0.0003020   3236.37842   3236.38013
  3382.0      0.0002957   3236.20923   3236.21118
  3449.0      0.0002899   3236.04004   3236.04199
  3329.0      0.0003004   3235.87061   3235.87256
  3325.0      0.0003008   3235.70117   3235.70313
  3316.0      0.0003016   3235.53149   3235.53345
  3319.0      0.0003013   3235.36182   3235.36377
  3405.0      0.0002937   3235.19189   3235.19385
  3289.0      0.0003040   3235.02173   3235.02368
  3310.0      0.0003021   3234.85156   3234.85352
  3281.0      0.0003048   3234.68115   3234.68335
  3422.0      0.0002922   3234.51099   3234.51294
  3299.0      0.0003031   3234.34033   3234.34229
  3240.0      0.0003086   3234.16968   3234.17163
  3363.0      0.0002974   3233.99878   3234.00073
  3288.0      0.0003041   3233.82788   3233.82959
  3357.0      0.0002979   3233.65674   3233.65845
  3301.0      0.0003029   3233.48535   3233.48730
  3325.0      0.0003008   3233.31396   3233.31592
  3311.0      0.0003020   3233.14258   3233.14429
  3330.0      0.0003003   3232.97095   3232.97266
  3357.0      0.0002979   3232.79907   3232.80103
  3303.0      0.0003028   3232.62720   3232.62891
  3377.0      0.0002961   3232.45508   3232.45679
  3465.0      0.0002886   3232.28271   3232.28467
  3349.0      0.0002986   3232.11060   3232.11230
  3299.0      0.0003031   3231.93799   3231.93994
  3373.0      0.0002965   3231.76538   3231.76709
  3355.0      0.0002981   3231.59277   3231.59448
  3294.0      0.0003036   3231.41992   3231.42163
  3358.0      0.0002978   3231.24683   3231.24854
  3418.0      0.0002926   3231.07349   3231.07544
  3457.0      0.0002893   3230.90039   3230.90210
  3365.0      0.0002972   3230.72705   3230.72876
  3368.0      0.0002969   3230.55322   3230.55518
  3429.0      0.0002916   3230.37988   3230.38135
  3363.0      0.0002974   3230.20581   3230.20752
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  2854.0      0.0003504   2972.33496   3031.49438
  2924.0      0.0003420   2972.67261   3032.82446
  2940.0      0.0003401   2973.01074   3034.45532
  2945.0      0.0003396   2973.34839   3036.40479
  2879.0      0.0003473   2973.68701   3038.70239
  2934.0      0.0003408   2974.02539   3041.37695
  2930.0      0.0003413   2974.36450   3044.47437
  3059.0      0.0003269   2974.70337   3048.04883
  2929.0      0.0003414   2975.04272   3052.17163
  2994.0      0.0003340   2975.38208   3056.93262
  2899.0      0.0003449   2975.72168   3062.45166
  2951.0      0.0003389   2976.06201   3068.86914
  2921.0      0.0003423   2976.40234   3076.35913
  3083.0      0.0003244   2976.74292   3085.13135
  3065.0      0.0003263   2977.08350   3095.42383
  3031.0      0.0003299   2977.42480   3107.52808
  2977.0      0.0003359   2977.76587   3121.74829
  3038.0      0.0003292   2978.10718   3138.44580
  3057.0      0.0003271   2978.44897   3157.98901
  3024.0      0.0003307   2978.79102   3180.76953
  3114.0      0.0003211   2979.13306   3207.17261
  3205.0      0.0003120   2979.47583   3237.61816
  3217.0      0.0003108   2979.81836   3272.45068
  3150.0      0.0003175   2980.16138   3312.04102
  3237.0      0.0003089   2980.50464   3356.64966
  3223.0      0.0003103   2980.84814   3406.47144
  3347.0      0.0002988   2981.19165   3461.55786
  3462.0      0.0002889   2981.53540   3521.85718
  3632.0      0.0002753   2981.87964   3587.12915
  3772.0      0.0002651   2982.22412   3656.82324
  3864.0      0.0002588   2982.56885   3730.12671
  4047.0      0.0002471   2982.91357   3805.90112
  4231.0      0.0002364   2983.25879   3882.87964
  4156.0      0.0002406   2983.60376   3959.53833
  4064.0      0.0002461   2983.94946   4034.59595
  4018.0      0.0002489   2984.29565   4106.93945
  3846.0      0.0002600   2984.64160   4175.88086
  3879.0      0.0002578   2984.98804   4241.02393
  3889.0      0.0002571   2985.33447   4302.17529
  4011.0      0.0002493   2985.68115   4358.82861
  4287.0      0.0002333   2986.02832   4410.12793
  4623.0      0.0002163   2986.37573   4454.64697
  4826.0      0.0002072   2986.72290   4490.44189
  5200.0      0.0001923   2987.07080   4515.49609
  5378.0     .            .            .
_pd_meas_number_of_points              4256
_pd_proc_number_of_points              4256

_reflns_number_total                   149
_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              1.007
_reflns_d_resolution_low               5.680
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
