data_SE37_OLD_publ

_pd_block_id
  2014-12-15T14:17|SE37_OLD|SE37_old.cif|Bruker_D8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-12-15T14:17
_audit_author_name                     SE37_old.cif
_audit_update_record
; 2014-12-15T14:17  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                0.10
_refine_ls_shift/su_mean               0.03
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           11
_refine_ls_goodness_of_fit_all         3.68
_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/Se37Te03/Se37Te03.cel"
_cell_length_a                         5.68351(11)
_cell_length_b                         5.68351
_cell_length_c                         11.3311(4)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           366.021(18)
_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   0.02908       4
Zn
ZN      0.0          0.0          0.0          0.7838     Uiso   0.03789       2
Cu
Cu2     0.0          0.0          0.0          0.1998     Uiso   0.03789       2
Sn
Sn      0.0          0.0          0.5          1.0        Uiso   0.02788       2
Se
Se      0.24234      0.24234      0.12908      0.9751     Uiso   0.01931       8
Te
Te      0.24234      0.24234      0.12908      0.0249     Uiso   0.01932       8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Cu2.20 Se3.90 Sn Te0.10 Zn0.78"
_chemical_formula_weight               630.41
_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              2.43291(4)  .      1_555  N
  Cu1       Se              2.43291(4)  .      3_565  N
  Cu1       Se              2.43291(4)  .    102_455  N
  Cu1       Se              2.43291(4)  .    104_555  N
  Cu1       Te              2.43291(4)  .      1_555  N
  Cu1       Te              2.43291(4)  .      3_565  N
  Cu1       Te              2.43291(4)  .    102_455  N
  Cu1       Te              2.43291(4)  .    104_555  N
  ZN        Se              2.43582(4)  .      1_555  N
  ZN        Se              2.43582(4)  .      2_555  N
  ZN        Se              2.43582(4)  .      3_555  N
  ZN        Se              2.43582(4)  .      4_555  N
  ZN        Te              2.43582(4)  .      1_555  N
  ZN        Te              2.43582(4)  .      2_555  N
  ZN        Te              2.43582(4)  .      3_555  N
  ZN        Te              2.43582(4)  .      4_555  N
  Cu2       Se              2.43582(4)  .      1_555  N
  Cu2       Se              2.43582(4)  .      2_555  N
  Cu2       Se              2.43582(4)  .      3_555  N
  Cu2       Se              2.43582(4)  .      4_555  N
  Cu2       Te              2.43582(4)  .      1_555  N
  Cu2       Te              2.43582(4)  .      2_555  N
  Cu2       Te              2.43582(4)  .      3_555  N
  Cu2       Te              2.43582(4)  .      4_555  N
  Sn        Se              2.53537(4)  .    101_445  N
  Sn        Se              2.53537(4)  .    102_455  N
  Sn        Se              2.53537(4)  .    103_555  N
  Sn        Se              2.53537(4)  .    104_545  N
  Sn        Te              2.53537(4)  .    101_445  N
  Sn        Te              2.53537(4)  .    102_455  N
  Sn        Te              2.53537(4)  .    103_555  N
  Sn        Te              2.53537(4)  .    104_545  N
  Se        Cu1             2.43291(4)  .      1_555  N
  Se        Cu1             2.43291(4)  .      6_555  N
  Se        ZN              2.43582(4)  .      1_555  N
  Se        Cu2             2.43582(4)  .      1_555  N
  Se        Sn              2.53537(4)  .    101_554  N
  Te        Cu1             2.43291(4)  .      1_555  N
  Te        Cu1             2.43291(4)  .      6_555  N
  Te        ZN              2.43582(4)  .      1_555  N
  Te        Cu2             2.43582(4)  .      1_555  N
  Te        Sn              2.53537(4)  .    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            111.4452(21)      1_555  .      3_565  N
  Se        Cu1       Se            108.4934(10)      1_555  .    102_455  N
  Se        Cu1       Se            108.4934(10)      1_555  .    104_555  N
  Se        Cu1       Te                     0.0      1_555  .      1_555  N
  Se        Cu1       Te            111.4452(21)      1_555  .      3_565  N
  Se        Cu1       Te            108.4934(10)      1_555  .    102_455  N
  Se        Cu1       Te            108.4934(10)      1_555  .    104_555  N
  Se        Cu1       Se            108.4934(10)      3_565  .    102_455  N
  Se        Cu1       Se            108.4934(10)      3_565  .    104_555  N
  Se        Cu1       Te            111.4452(21)      3_565  .      1_555  N
  Se        Cu1       Te                     0.0      3_565  .      3_565  N
  Se        Cu1       Te            108.4934(10)      3_565  .    102_455  N
  Se        Cu1       Te            108.4934(10)      3_565  .    104_555  N
  Se        Cu1       Se            111.4452(21)    102_455  .    104_555  N
  Se        Cu1       Te            108.4934(10)    102_455  .      1_555  N
  Se        Cu1       Te            108.4934(10)    102_455  .      3_565  N
  Se        Cu1       Te                     0.0    102_455  .    102_455  N
  Se        Cu1       Te            111.4452(21)    102_455  .    104_555  N
  Se        Cu1       Te            108.4934(10)    104_555  .      1_555  N
  Se        Cu1       Te            108.4934(10)    104_555  .      3_565  N
  Se        Cu1       Te            111.4452(21)    104_555  .    102_455  N
  Se        Cu1       Te                     0.0    104_555  .    104_555  N
  Te        Cu1       Te            111.4452(21)      1_555  .      3_565  N
  Te        Cu1       Te            108.4934(10)      1_555  .    102_455  N
  Te        Cu1       Te            108.4934(10)      1_555  .    104_555  N
  Te        Cu1       Te            108.4934(10)      3_565  .    102_455  N
  Te        Cu1       Te            108.4934(10)      3_565  .    104_555  N
  Te        Cu1       Te            111.4452(21)    102_455  .    104_555  N
  Se        ZN        Se            111.1327(11)      1_555  .      2_555  N
  Se        ZN        Se            106.1971(22)      1_555  .      3_555  N
  Se        ZN        Se            111.1327(11)      1_555  .      4_555  N
  Se        ZN        Te                     0.0      1_555  .      1_555  N
  Se        ZN        Te            111.1327(11)      1_555  .      2_555  N
  Se        ZN        Te            106.1971(22)      1_555  .      3_555  N
  Se        ZN        Te            111.1327(11)      1_555  .      4_555  N
  Se        ZN        Se            111.1327(11)      2_555  .      3_555  N
  Se        ZN        Se            106.1971(22)      2_555  .      4_555  N
  Se        ZN        Te            111.1327(11)      2_555  .      1_555  N
  Se        ZN        Te                     0.0      2_555  .      2_555  N
  Se        ZN        Te            111.1327(11)      2_555  .      3_555  N
  Se        ZN        Te            106.1971(22)      2_555  .      4_555  N
  Se        ZN        Se            111.1327(11)      3_555  .      4_555  N
  Se        ZN        Te            106.1971(22)      3_555  .      1_555  N
  Se        ZN        Te            111.1327(11)      3_555  .      2_555  N
  Se        ZN        Te                     0.0      3_555  .      3_555  N
  Se        ZN        Te            111.1327(11)      3_555  .      4_555  N
  Se        ZN        Te            111.1327(11)      4_555  .      1_555  N
  Se        ZN        Te            106.1971(22)      4_555  .      2_555  N
  Se        ZN        Te            111.1327(11)      4_555  .      3_555  N
  Se        ZN        Te                     0.0      4_555  .      4_555  N
  Te        ZN        Te            111.1327(11)      1_555  .      2_555  N
  Te        ZN        Te            106.1971(22)      1_555  .      3_555  N
  Te        ZN        Te            111.1327(11)      1_555  .      4_555  N
  Te        ZN        Te            111.1327(11)      2_555  .      3_555  N
  Te        ZN        Te            106.1971(22)      2_555  .      4_555  N
  Te        ZN        Te            111.1327(11)      3_555  .      4_555  N
  Se        Cu2       Se            111.1327(11)      1_555  .      2_555  N
  Se        Cu2       Se            106.1971(22)      1_555  .      3_555  N
  Se        Cu2       Se            111.1327(11)      1_555  .      4_555  N
  Se        Cu2       Te                     0.0      1_555  .      1_555  N
  Se        Cu2       Te            111.1327(11)      1_555  .      2_555  N
  Se        Cu2       Te            106.1971(22)      1_555  .      3_555  N
  Se        Cu2       Te            111.1327(11)      1_555  .      4_555  N
  Se        Cu2       Se            111.1327(11)      2_555  .      3_555  N
  Se        Cu2       Se            106.1971(22)      2_555  .      4_555  N
  Se        Cu2       Te            111.1327(11)      2_555  .      1_555  N
  Se        Cu2       Te                     0.0      2_555  .      2_555  N
  Se        Cu2       Te            111.1327(11)      2_555  .      3_555  N
  Se        Cu2       Te            106.1971(22)      2_555  .      4_555  N
  Se        Cu2       Se            111.1327(11)      3_555  .      4_555  N
  Se        Cu2       Te            106.1971(22)      3_555  .      1_555  N
  Se        Cu2       Te            111.1327(11)      3_555  .      2_555  N
  Se        Cu2       Te                     0.0      3_555  .      3_555  N
  Se        Cu2       Te            111.1327(11)      3_555  .      4_555  N
  Se        Cu2       Te            111.1327(11)      4_555  .      1_555  N
  Se        Cu2       Te            106.1971(22)      4_555  .      2_555  N
  Se        Cu2       Te            111.1327(11)      4_555  .      3_555  N
  Se        Cu2       Te                     0.0      4_555  .      4_555  N
  Te        Cu2       Te            111.1327(11)      1_555  .      2_555  N
  Te        Cu2       Te            106.1971(22)      1_555  .      3_555  N
  Te        Cu2       Te            111.1327(11)      1_555  .      4_555  N
  Te        Cu2       Te            111.1327(11)      2_555  .      3_555  N
  Te        Cu2       Te            106.1971(22)      2_555  .      4_555  N
  Te        Cu2       Te            111.1327(11)      3_555  .      4_555  N
  Se        Sn        Se            109.4372(11)    101_445  .    102_455  N
  Se        Sn        Se            109.5393(22)    101_445  .    103_555  N
  Se        Sn        Se            109.4372(11)    101_445  .    104_545  N
  Se        Sn        Te                     0.0    101_445  .    101_445  N
  Se        Sn        Te            109.4372(11)    101_445  .    102_455  N
  Se        Sn        Te            109.5393(22)    101_445  .    103_555  N
  Se        Sn        Te            109.4372(11)    101_445  .    104_545  N
  Se        Sn        Se            109.4372(11)    102_455  .    103_555  N
  Se        Sn        Se            109.5393(22)    102_455  .    104_545  N
  Se        Sn        Te            109.4372(11)    102_455  .    101_445  N
  Se        Sn        Te                     0.0    102_455  .    102_455  N
  Se        Sn        Te            109.4372(11)    102_455  .    103_555  N
  Se        Sn        Te            109.5393(22)    102_455  .    104_545  N
  Se        Sn        Se            109.4372(11)    103_555  .    104_545  N
  Se        Sn        Te            109.5393(22)    103_555  .    101_445  N
  Se        Sn        Te            109.4372(11)    103_555  .    102_455  N
  Se        Sn        Te                     0.0    103_555  .    103_555  N
  Se        Sn        Te            109.4372(11)    103_555  .    104_545  N
  Se        Sn        Te            109.4372(11)    104_545  .    101_445  N
  Se        Sn        Te            109.5393(22)    104_545  .    102_455  N
  Se        Sn        Te            109.4372(11)    104_545  .    103_555  N
  Se        Sn        Te                     0.0    104_545  .    104_545  N
  Te        Sn        Te            109.4372(11)    101_445  .    102_455  N
  Te        Sn        Te            109.5393(22)    101_445  .    103_555  N
  Te        Sn        Te            109.4372(11)    101_445  .    104_545  N
  Te        Sn        Te            109.4372(11)    102_455  .    103_555  N
  Te        Sn        Te            109.5393(22)    102_455  .    104_545  N
  Te        Sn        Te            109.4372(11)    103_555  .    104_545  N
  Cu1       Se        Cu1           111.3663(21)      1_555  .      6_555  N
  Cu1       Se        ZN            111.0023(11)      1_555  .      1_555  N
  Cu1       Se        Cu2           111.0023(11)      1_555  .      1_555  N
  Cu1       Se        Sn            107.7112(11)      1_555  .    101_554  N
  Cu1       Se        ZN            111.0023(11)      6_555  .      1_555  N
  Cu1       Se        Cu2           111.0023(11)      6_555  .      1_555  N
  Cu1       Se        Sn            107.7112(11)      6_555  .    101_554  N
  ZN        Se        Cu2                    0.0      1_555  .      1_555  N
  ZN        Se        Sn            107.8682(22)      1_555  .    101_554  N
  Cu2       Se        Sn            107.8682(22)      1_555  .    101_554  N
  Cu1       Te        Cu1           111.3663(21)      1_555  .      6_555  N
  Cu1       Te        ZN            111.0023(11)      1_555  .      1_555  N
  Cu1       Te        Cu2           111.0023(11)      1_555  .      1_555  N
  Cu1       Te        Sn            107.7112(11)      1_555  .    101_554  N
  Cu1       Te        ZN            111.0023(11)      6_555  .      1_555  N
  Cu1       Te        Cu2           111.0023(11)      6_555  .      1_555  N
  Cu1       Te        Sn            107.7112(11)      6_555  .    101_554  N
  ZN        Te        Cu2                    0.0      1_555  .      1_555  N
  ZN        Te        Sn            107.8682(22)      1_555  .    101_554  N
  Cu2       Te        Sn            107.8682(22)      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         1.568    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         7.801    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         0.199    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              0.0434
_pd_proc_ls_prof_wR_factor             0.0598
_pd_proc_ls_prof_wR_expected           0.0163
_refine_ls_R_Fsqd_factor               0.10796

_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    3566.61     2:   -870.114     3:    787.328    
;

_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)   =  122.975 #2(GV)   = -172.958 #3(GW)   =   53.234
 #4(GP)   =    5.240 #5(LX)   =    0.818 #6(LY)   =   23.978
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =     0.00 #10(shft)= ********
 #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                 2014-12-15T14:17:23
_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              16.17652
_pd_proc_2theta_range_max              101.17866
_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
  4514.0      0.0002215   3407.99048   3414.64575
  4402.0      0.0002272   3407.79443   3414.93872
  4421.0      0.0002262   3407.59814   3415.28735
  4364.0      0.0002291   3407.40161   3415.69946
  4439.0      0.0002253   3407.20483   3416.18628
  4507.0      0.0002219   3407.00757   3416.75952
  4385.0      0.0002281   3406.81055   3417.43506
  4399.0      0.0002273   3406.61279   3418.23071
  4467.0      0.0002239   3406.41528   3419.17090
  4403.0      0.0002271   3406.21729   3420.28467
  4374.0      0.0002286   3406.01904   3421.61182
  4543.0      0.0002201   3405.82080   3423.20874
  4479.0      0.0002233   3405.62207   3425.16553
  4530.0      0.0002208   3405.42334   3427.63623
  4381.0      0.0002283   3405.22437   3430.90796
  4429.0      0.0002258   3405.02490   3435.51392
  4344.0      0.0002302   3404.82520   3442.42188
  4524.0      0.0002210   3404.62573   3453.28223
  4405.0      0.0002270   3404.42578   3470.67700
  4305.0      0.0002323   3404.22534   3498.25220
  4352.0      0.0002298   3404.02490   3540.49463
  4353.0      0.0002297   3403.82422   3601.99878
  4497.0      0.0002224   3403.62354   3686.10645
  4528.0      0.0002208   3403.42236   3793.07764
  4599.0      0.0002174   3403.22095   3918.29590
  4569.0      0.0002189   3403.01929   4050.66431
  4620.0      0.0002165   3402.81763   4172.12402
  4634.0      0.0002158   3402.61548   4259.63379
  4714.0      0.0002121   3402.41333   4292.84863
  4640.0      0.0002155   3402.21094   4264.10645
  4774.0      0.0002095   3402.00830   4181.45996
  4500.0      0.0002222   3401.80518   4063.62500
  4654.0      0.0002149   3401.60205   3932.46851
  4659.0      0.0002146   3401.39868   3806.32837
  4558.0      0.0002194   3401.19507   3697.06885
  4393.0      0.0002276   3400.99121   3611.76416
  4418.0      0.0002263   3400.78711   3547.26318
  4320.0      0.0002315   3400.58301   3503.14551
  4405.0      0.0002270   3400.37842   3473.32593
  4399.0      0.0002273   3400.17358   3454.20142
  4380.0      0.0002283   3399.96875   3442.07104
  4250.0      0.0002353   3399.76343   3434.24268
  4319.0      0.0002315   3399.55835   3428.95728
  4313.0      0.0002319   3399.35254   3425.15454
  4323.0      0.0002313   3399.14673   3422.23950
  4173.0      0.0002396   3398.94067   3419.88794
  4333.0      0.0002308   3398.73438   3417.92358
  4175.0      0.0002395   3398.52759   3416.24805
  4215.0      0.0002372   3398.32104   3414.79688
  4319.0      0.0002315   3398.11401   3413.53027
  4319.0      0.0002315   3397.90674   3412.41577
  4207.0      0.0002377   3397.69946   3411.43042
  4307.0      0.0002322   3397.49170   3410.55420
  4285.0      0.0002334   3397.28394   3409.77197
  4288.0      0.0002332   3397.07568   3409.07178
  4273.0      0.0002340   3396.86743   3408.44238
  4194.0      0.0002384   3396.65894   3407.87622
  4201.0      0.0002380   3396.45020   3407.36597
  4220.0      0.0002370   3396.24121   3406.90552
  4197.0      0.0002383   3396.03198   3406.48999
  4298.0      0.0002327   3395.82275   3406.11597
  4131.0      0.0002421   3395.61304   3405.77979
  4309.0      0.0002321   3395.40308   3405.47900
  4187.0      0.0002388   3395.19312   3405.21069
  4193.0      0.0002385   3394.98267   3404.97412
  4118.0      0.0002428   3394.77222   3404.76709
  4202.0      0.0002380   3394.56152   3404.58911
  4101.0      0.0002438   3394.35059   3404.43945
  4136.0      0.0002418   3394.13916   3404.31763
  4271.0      0.0002341   3393.92798   3404.22339
  4174.0      0.0002396   3393.71631   3404.15723
  4225.0      0.0002367   3393.50439   3404.11914
  4149.0      0.0002410   3393.29248   3404.11035
  4025.0      0.0002484   3393.07983   3404.13086
  4174.0      0.0002396   3392.86768   3404.18311
  4131.0      0.0002421   3392.65503   3404.26758
  4151.0      0.0002409   3392.44189   3404.38672
  4165.0      0.0002401   3392.22876   3404.54272
  4062.0      0.0002462   3392.01538   3404.73755
  4215.0      0.0002372   3391.80151   3404.97485
  4179.0      0.0002393   3391.58789   3405.25806
  4201.0      0.0002380   3391.37378   3405.59033
  4098.0      0.0002440   3391.15967   3405.97681
  4116.0      0.0002430   3390.94507   3406.42334
  4063.0      0.0002461   3390.73022   3406.93579
  4162.0      0.0002403   3390.51538   3407.52051
  4128.0      0.0002422   3390.30029   3408.18604
  4181.0      0.0002392   3390.08496   3408.94263
  4173.0      0.0002396   3389.86938   3409.80029
  4162.0      0.0002403   3389.65381   3410.77271
  4191.0      0.0002386   3389.43774   3411.87598
  4132.0      0.0002420   3389.22144   3413.12598
  4179.0      0.0002393   3389.00513   3414.54492
  4306.0      0.0002322   3388.78833   3416.15918
  4200.0      0.0002381   3388.57129   3417.99731
  4164.0      0.0002402   3388.35425   3420.09717
  4080.0      0.0002451   3388.13696   3422.50220
  4148.0      0.0002411   3387.91943   3425.26685
  4259.0      0.0002348   3387.70166   3428.45728
  4183.0      0.0002391   3387.48364   3432.15601
  4175.0      0.0002395   3387.26563   3436.46973
  4190.0      0.0002387   3387.04712   3441.53613
  4276.0      0.0002339   3386.82861   3447.55200
  4347.0      0.0002300   3386.60962   3454.82129
  4340.0      0.0002304   3386.39063   3463.87231
  4216.0      0.0002372   3386.17139   3475.70483
  4276.0      0.0002339   3385.95190   3492.24951
  4162.0      0.0002403   3385.73242   3517.16309
  4403.0      0.0002271   3385.51245   3556.92432
  4329.0      0.0002310   3385.29224   3622.07788
  4516.0      0.0002214   3385.07202   3727.91211
  4437.0      0.0002254   3384.85132   3893.14453
  4804.0      0.0002082   3384.63062   4138.71875
  4914.0      0.0002035   3384.40967   4477.96924
  5126.0      0.0001951   3384.18848   4911.53955
  5301.0      0.0001886   3383.96704   5416.46533
  5573.0      0.0001794   3383.74561   5940.98096
  5809.0      0.0001721   3383.52368   6403.15039
  5945.0      0.0001682   3383.30151   6705.52734
  6058.0      0.0001651   3383.07910   6775.23535
  6163.0      0.0001623   3382.85669   6600.56445
  6092.0      0.0001641   3382.63403   6228.24561
  5787.0      0.0001728   3382.41089   5739.42822
  5530.0      0.0001808   3382.18799   5221.94434
  4976.0      0.0002010   3381.96460   4744.80566
  4588.0      0.0002180   3381.74097   4348.13428
  4533.0      0.0002206   3381.51733   4045.09155
  4268.0      0.0002343   3381.29346   3829.89111
  4075.0      0.0002454   3381.06934   3686.16992
  4109.0      0.0002434   3380.84473   3594.63794
  4101.0      0.0002438   3380.62036   3537.89258
  4092.0      0.0002444   3380.39526   3502.64868
  4064.0      0.0002461   3380.17041   3479.99048
  4088.0      0.0002446   3379.94531   3464.48169
  4044.0      0.0002473   3379.71973   3453.07446
  4069.0      0.0002458   3379.49414   3444.13892
  4040.0      0.0002475   3379.26807   3436.82202
  4023.0      0.0002486   3379.04199   3430.66260
  4003.0      0.0002498   3378.81567   3425.38525
  3925.0      0.0002548   3378.58911   3420.81348
  3946.0      0.0002534   3378.36255   3416.81738
  4017.0      0.0002489   3378.13550   3413.30005
  4021.0      0.0002487   3377.90845   3410.18384
  3936.0      0.0002541   3377.68115   3407.40601
  4003.0      0.0002498   3377.45337   3404.91699
  4032.0      0.0002480   3377.22583   3402.67432
  4057.0      0.0002465   3376.99780   3400.64355
  3909.0      0.0002558   3376.76978   3398.79663
  3925.0      0.0002548   3376.54126   3397.10913
  3935.0      0.0002541   3376.31274   3395.56104
  3965.0      0.0002522   3376.08398   3394.13501
  4008.0      0.0002495   3375.85474   3392.81689
  3955.0      0.0002528   3375.62549   3391.59326
  4017.0      0.0002489   3375.39600   3390.45459
  3895.0      0.0002567   3375.16650   3389.39038
  3898.0      0.0002565   3374.93652   3388.39331
  4001.0      0.0002499   3374.70654   3387.45630
  3852.0      0.0002596   3374.47607   3386.57324
  3847.0      0.0002599   3374.24561   3385.73853
  3931.0      0.0002544   3374.01514   3384.94751
  3877.0      0.0002579   3373.78394   3384.19629
  3889.0      0.0002571   3373.55298   3383.48096
  3787.0      0.0002641   3373.32153   3382.79834
  3876.0      0.0002580   3373.09009   3382.14551
  3827.0      0.0002613   3372.85840   3381.52002
  3999.0      0.0002501   3372.62646   3380.91943
  3827.0      0.0002613   3372.39429   3380.34131
  3837.0      0.0002606   3372.16211   3379.78442
  3866.0      0.0002587   3371.92944   3379.24658
  3894.0      0.0002568   3371.69678   3378.72632
  3861.0      0.0002590   3371.46387   3378.22266
  3776.0      0.0002648   3371.23047   3377.73413
  3771.0      0.0002652   3370.99707   3377.25952
  3842.0      0.0002603   3370.76343   3376.79761
  3806.0      0.0002627   3370.52954   3376.34790
  3798.0      0.0002633   3370.29565   3375.90918
  3993.0      0.0002504   3370.06152   3375.48120
  3850.0      0.0002597   3369.82715   3375.06250
  3807.0      0.0002627   3369.59253   3374.65308
  3772.0      0.0002651   3369.35767   3374.25171
  3803.0      0.0002630   3369.12256   3373.85840
  3759.0      0.0002660   3368.88745   3373.47241
  3887.0      0.0002573   3368.65186   3373.09351
  3812.0      0.0002623   3368.41626   3372.72070
  3771.0      0.0002652   3368.18042   3372.35425
  3827.0      0.0002613   3367.94434   3371.99316
  3714.0      0.0002693   3367.70825   3371.63745
  3775.0      0.0002649   3367.47144   3371.28662
  3817.0      0.0002620   3367.23486   3370.94043
  3773.0      0.0002650   3366.99829   3370.59912
  3783.0      0.0002643   3366.76099   3370.26147
  3766.0      0.0002655   3366.52368   3369.92798
  3681.0      0.0002717   3366.28613   3369.59839
  3690.0      0.0002710   3366.04858   3369.27197
  3792.0      0.0002637   3365.81079   3368.94897
  3785.0      0.0002642   3365.57275   3368.62915
  3725.0      0.0002685   3365.33423   3368.31226
  3658.0      0.0002734   3365.09570   3367.99805
  3721.0      0.0002687   3364.85718   3367.68628
  3627.0      0.0002757   3364.61841   3367.37744
  3734.0      0.0002678   3364.37915   3367.07056
  3770.0      0.0002653   3364.13989   3365.04053
  3751.0      0.0002666   3363.90039   3364.77905
  3627.0      0.0002757   3363.66064   3363.65454
  3699.0      0.0002703   3363.42065   3363.41455
  3757.0      0.0002662   3363.18066   3363.17432
  3764.0      0.0002657   3362.94043   3362.93408
  3722.0      0.0002687   3362.69971   3362.69360
  3740.0      0.0002674   3362.45923   3362.45288
  3692.0      0.0002709   3362.21826   3362.21191
  3765.0      0.0002656   3361.97705   3361.97095
  3653.0      0.0002737   3361.73584   3361.72949
  3648.0      0.0002741   3361.49438   3361.48804
  3791.0      0.0002638   3361.25269   3361.24634
  3702.0      0.0002701   3361.01074   3361.00439
  3689.0      0.0002711   3360.76855   3360.76221
  3790.0      0.0002639   3360.52637   3360.52002
  3790.0      0.0002639   3360.28369   3360.27734
  3553.0      0.0002815   3360.04126   3360.03467
  3640.0      0.0002747   3359.79834   3359.79175
  3719.0      0.0002689   3359.55493   3359.54858
  3637.0      0.0002750   3359.31177   3359.30542
  3619.0      0.0002763   3359.06812   3359.06177
  3657.0      0.0002734   3358.82446   3358.81812
  3594.0      0.0002782   3358.58057   3358.57422
  3638.0      0.0002749   3358.33643   3358.33008
  3622.0      0.0002761   3358.09229   3358.08569
  3599.0      0.0002779   3357.84790   3357.84131
  3625.0      0.0002759   3357.60303   3357.59644
  3700.0      0.0002703   3357.35840   3357.35156
  3608.0      0.0002772   3357.11304   3357.10669
  3672.0      0.0002723   3356.86792   3356.86133
  3706.0      0.0002698   3356.62231   3356.61572
  3573.0      0.0002799   3356.37671   3356.37012
  3543.0      0.0002822   3356.13086   3356.12427
  3695.0      0.0002706   3355.88477   3355.87817
  3704.0      0.0002700   3355.63843   3355.63184
  3701.0      0.0002702   3355.39209   3355.38525
  3579.0      0.0002794   3355.14551   3355.13867
  3583.0      0.0002791   3354.89844   3354.89185
  3641.0      0.0002746   3354.65161   3354.64478
  3566.0      0.0002804   3354.40430   3354.39746
  3570.0      0.0002801   3354.15674   3354.15015
  3708.0      0.0002697   3353.90918   3353.90234
  3641.0      0.0002746   3353.66138   3353.65454
  3635.0      0.0002751   3353.41333   3353.40649
  3654.0      0.0002737   3353.16504   3353.15845
  3775.0      0.0002649   3352.91650   3352.90991
  3647.0      0.0002742   3352.66821   3352.66138
  3732.0      0.0002680   3352.41943   3352.41260
  3725.0      0.0002685   3352.17017   3352.16333
  3649.0      0.0002740   3351.92114   3351.91431
  3703.0      0.0002701   3351.67188   3351.66479
  3725.0      0.0002685   3351.42236   3351.41528
  3796.0      0.0002634   3351.17236   3351.16553
  3682.0      0.0002716   3350.92261   3350.91553
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  3022.0      0.0003309   2960.14063   3139.97388
  2916.0      0.0003429   2960.61475   3153.82495
  3040.0      0.0003289   2961.08911   3169.47876
  2965.0      0.0003373   2961.56348   3187.23730
  3042.0      0.0003287   2962.03857   3207.45142
  3095.0      0.0003231   2962.51440   3230.49414
  3089.0      0.0003237   2962.98999   3256.78882
  3153.0      0.0003172   2963.46631   3286.77905
  3133.0      0.0003192   2963.94263   3320.98438
  3199.0      0.0003126   2964.41919   3359.87036
  3210.0      0.0003115   2964.89648   3403.96460
  3258.0      0.0003069   2965.37402   3453.67822
  3339.0      0.0002995   2965.85205   3509.31421
  3384.0      0.0002955   2966.33008   3570.90039
  3598.0      0.0002779   2966.80859   3638.16455
  3625.0      0.0002759   2967.28735   3710.14209
  3896.0      0.0002567   2967.76685   3785.29053
  3985.0      0.0002509   2968.24634   3861.25415
  4079.0      0.0002452   2968.72656   3935.29248
  4249.0      0.0002353   2969.20630   4004.84790
  4131.0      0.0002421   2969.68701   4068.48706
  4202.0      0.0002380   2970.16797   4126.43750
  4286.0      0.0002333   2970.64917   4180.56104
  4257.0      0.0002349   2971.13086   4233.73877
  4178.0      0.0002393   2971.61255   4288.69580
  4475.0      0.0002235   2972.09497   4347.00098
  4561.0      0.0002193   2972.57739   4408.06934
  4510.0      0.0002217   2973.06055   4469.03027
  4696.0      0.0002129   2973.54419   4524.70801
  4773.0      0.0002095   2974.02783   4568.65771
  4664.0      0.0002144   2974.51196   4594.72754
  4713.0      0.0002122   2974.99634   4598.95898
  4691.0      0.0002132   2975.48071   4580.76855
  4524.0      0.0002210   2975.96582   4542.91504
  4414.0      0.0002266   2976.45142   4490.28613
  4321.0      0.0002314   2976.93701   4428.30566
  4197.0      0.0002383   2977.42310   4361.70166
  4049.0     .            .            .
_pd_meas_number_of_points              4256
_pd_proc_number_of_points              4256

_reflns_number_total                   150
_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              1.003
_reflns_d_resolution_low               5.666
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
