data_SE36TE04_1_publ

_pd_block_id
  2014-12-15T15:06|SE36TE04_1|Se36Te04.cif|Bruker_D8

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-12-15T15:06
_audit_author_name                     Se36Te04.cif
_audit_update_record
; 2014-12-15T15:06  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                1.19
_refine_ls_shift/su_mean               0.18
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_all         3.95
_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/Se36Te04/Se36Te04.cel"
_cell_length_a                         5.70846(32)
_cell_length_b                         5.70846
_cell_length_c                         11.3823(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           370.91(6)
_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   0.0136(31)    4
Cu
Cu2     0.0          0.0          0.0          0.19968    Uiso   0.048(4)      2
Zn
Zn      0.0          0.0          0.0          0.8        Uiso   0.048(4)      2
Sn
Sn      0.0          0.0          0.5          1.0        Uiso   0.0329(23)    2
Se
Se      0.24255      0.24255      0.12923      0.9229     Uiso   0.0190(16)    8
Te
Te      0.24255      0.24255      0.12923      0.07731    Uiso   0.0190(16)    8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Cu2.20 Se3.69 Sn Te0.31 Zn0.80"
_chemical_formula_weight               641.72
_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             2.44267(11)  .      1_555  N
  Cu1       Se             2.44267(11)  .      3_565  N
  Cu1       Se             2.44267(11)  .    102_455  N
  Cu1       Se             2.44267(11)  .    104_555  N
  Cu1       Te             2.44267(11)  .      1_555  N
  Cu1       Te             2.44267(11)  .      3_565  N
  Cu1       Te             2.44267(11)  .    102_455  N
  Cu1       Te             2.44267(11)  .    104_555  N
  Cu2       Se             2.44902(11)  .      1_555  N
  Cu2       Se             2.44902(11)  .      2_555  N
  Cu2       Se             2.44902(11)  .      3_555  N
  Cu2       Se             2.44902(11)  .      4_555  N
  Cu2       Te             2.44902(11)  .      1_555  N
  Cu2       Te             2.44902(11)  .      2_555  N
  Cu2       Te             2.44902(11)  .      3_555  N
  Cu2       Te             2.44902(11)  .      4_555  N
  Zn        Se             2.44902(11)  .      1_555  N
  Zn        Se             2.44902(11)  .      2_555  N
  Zn        Se             2.44902(11)  .      3_555  N
  Zn        Se             2.44902(11)  .      4_555  N
  Zn        Te             2.44902(11)  .      1_555  N
  Zn        Te             2.44902(11)  .      2_555  N
  Zn        Te             2.44902(11)  .      3_555  N
  Zn        Te             2.44902(11)  .      4_555  N
  Sn        Se             2.54623(11)  .    101_445  N
  Sn        Se             2.54623(11)  .    102_455  N
  Sn        Se             2.54623(11)  .    103_555  N
  Sn        Se             2.54623(11)  .    104_545  N
  Sn        Te             2.54623(11)  .    101_445  N
  Sn        Te             2.54623(11)  .    102_455  N
  Sn        Te             2.54623(11)  .    103_555  N
  Sn        Te             2.54623(11)  .    104_545  N
  Se        Cu1            2.44267(11)  .      1_555  N
  Se        Cu1            2.44267(11)  .      6_555  N
  Se        Cu2            2.44902(11)  .      1_555  N
  Se        Zn             2.44902(11)  .      1_555  N
  Se        Sn             2.54623(11)  .    101_554  N
  Te        Cu1            2.44267(11)  .      1_555  N
  Te        Cu1            2.44267(11)  .      6_555  N
  Te        Cu2            2.44902(11)  .      1_555  N
  Te        Zn             2.44902(11)  .      1_555  N
  Te        Sn             2.54623(11)  .    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              111.505(5)      1_555  .      3_565  N
  Se        Cu1       Se            108.4641(24)      1_555  .    102_455  N
  Se        Cu1       Se            108.4641(24)      1_555  .    104_555  N
  Se        Cu1       Te                     0.0      1_555  .      1_555  N
  Se        Cu1       Te              111.505(5)      1_555  .      3_565  N
  Se        Cu1       Te            108.4641(24)      1_555  .    102_455  N
  Se        Cu1       Te            108.4641(24)      1_555  .    104_555  N
  Se        Cu1       Se            108.4641(24)      3_565  .    102_455  N
  Se        Cu1       Se            108.4641(24)      3_565  .    104_555  N
  Se        Cu1       Te              111.505(5)      3_565  .      1_555  N
  Se        Cu1       Te                     0.0      3_565  .      3_565  N
  Se        Cu1       Te            108.4641(24)      3_565  .    102_455  N
  Se        Cu1       Te            108.4641(24)      3_565  .    104_555  N
  Se        Cu1       Se              111.505(5)    102_455  .    104_555  N
  Se        Cu1       Te            108.4641(24)    102_455  .      1_555  N
  Se        Cu1       Te            108.4641(24)    102_455  .      3_565  N
  Se        Cu1       Te                     0.0    102_455  .    102_455  N
  Se        Cu1       Te              111.505(5)    102_455  .    104_555  N
  Se        Cu1       Te            108.4641(24)    104_555  .      1_555  N
  Se        Cu1       Te            108.4641(24)    104_555  .      3_565  N
  Se        Cu1       Te              111.505(5)    104_555  .    102_455  N
  Se        Cu1       Te                     0.0    104_555  .    104_555  N
  Te        Cu1       Te              111.505(5)      1_555  .      3_565  N
  Te        Cu1       Te            108.4641(24)      1_555  .    102_455  N
  Te        Cu1       Te            108.4641(24)      1_555  .    104_555  N
  Te        Cu1       Te            108.4641(24)      3_565  .    102_455  N
  Te        Cu1       Te            108.4641(24)      3_565  .    104_555  N
  Te        Cu1       Te              111.505(5)    102_455  .    104_555  N
  Se        Cu2       Se            111.1453(26)      1_555  .      2_555  N
  Se        Cu2       Se              106.173(5)      1_555  .      3_555  N
  Se        Cu2       Se            111.1453(26)      1_555  .      4_555  N
  Se        Cu2       Te                     0.0      1_555  .      1_555  N
  Se        Cu2       Te            111.1453(26)      1_555  .      2_555  N
  Se        Cu2       Te              106.173(5)      1_555  .      3_555  N
  Se        Cu2       Te            111.1453(26)      1_555  .      4_555  N
  Se        Cu2       Se            111.1453(26)      2_555  .      3_555  N
  Se        Cu2       Se              106.173(5)      2_555  .      4_555  N
  Se        Cu2       Te            111.1453(26)      2_555  .      1_555  N
  Se        Cu2       Te                     0.0      2_555  .      2_555  N
  Se        Cu2       Te            111.1453(26)      2_555  .      3_555  N
  Se        Cu2       Te              106.173(5)      2_555  .      4_555  N
  Se        Cu2       Se            111.1453(26)      3_555  .      4_555  N
  Se        Cu2       Te              106.173(5)      3_555  .      1_555  N
  Se        Cu2       Te            111.1453(26)      3_555  .      2_555  N
  Se        Cu2       Te                     0.0      3_555  .      3_555  N
  Se        Cu2       Te            111.1453(26)      3_555  .      4_555  N
  Se        Cu2       Te            111.1453(26)      4_555  .      1_555  N
  Se        Cu2       Te              106.173(5)      4_555  .      2_555  N
  Se        Cu2       Te            111.1453(26)      4_555  .      3_555  N
  Se        Cu2       Te                     0.0      4_555  .      4_555  N
  Te        Cu2       Te            111.1453(26)      1_555  .      2_555  N
  Te        Cu2       Te              106.173(5)      1_555  .      3_555  N
  Te        Cu2       Te            111.1453(26)      1_555  .      4_555  N
  Te        Cu2       Te            111.1453(26)      2_555  .      3_555  N
  Te        Cu2       Te              106.173(5)      2_555  .      4_555  N
  Te        Cu2       Te            111.1453(26)      3_555  .      4_555  N
  Se        Zn        Se            111.1453(26)      1_555  .      2_555  N
  Se        Zn        Se              106.173(5)      1_555  .      3_555  N
  Se        Zn        Se            111.1453(26)      1_555  .      4_555  N
  Se        Zn        Te                     0.0      1_555  .      1_555  N
  Se        Zn        Te            111.1453(26)      1_555  .      2_555  N
  Se        Zn        Te              106.173(5)      1_555  .      3_555  N
  Se        Zn        Te            111.1453(26)      1_555  .      4_555  N
  Se        Zn        Se            111.1453(26)      2_555  .      3_555  N
  Se        Zn        Se              106.173(5)      2_555  .      4_555  N
  Se        Zn        Te            111.1453(26)      2_555  .      1_555  N
  Se        Zn        Te                     0.0      2_555  .      2_555  N
  Se        Zn        Te            111.1453(26)      2_555  .      3_555  N
  Se        Zn        Te              106.173(5)      2_555  .      4_555  N
  Se        Zn        Se            111.1453(26)      3_555  .      4_555  N
  Se        Zn        Te              106.173(5)      3_555  .      1_555  N
  Se        Zn        Te            111.1453(26)      3_555  .      2_555  N
  Se        Zn        Te                     0.0      3_555  .      3_555  N
  Se        Zn        Te            111.1453(26)      3_555  .      4_555  N
  Se        Zn        Te            111.1453(26)      4_555  .      1_555  N
  Se        Zn        Te              106.173(5)      4_555  .      2_555  N
  Se        Zn        Te            111.1453(26)      4_555  .      3_555  N
  Se        Zn        Te                     0.0      4_555  .      4_555  N
  Te        Zn        Te            111.1453(26)      1_555  .      2_555  N
  Te        Zn        Te              106.173(5)      1_555  .      3_555  N
  Te        Zn        Te            111.1453(26)      1_555  .      4_555  N
  Te        Zn        Te            111.1453(26)      2_555  .      3_555  N
  Te        Zn        Te              106.173(5)      2_555  .      4_555  N
  Te        Zn        Te            111.1453(26)      3_555  .      4_555  N
  Se        Sn        Se            109.4944(25)    101_445  .    102_455  N
  Se        Sn        Se              109.425(5)    101_445  .    103_555  N
  Se        Sn        Se            109.4944(25)    101_445  .    104_545  N
  Se        Sn        Te                     0.0    101_445  .    101_445  N
  Se        Sn        Te            109.4944(25)    101_445  .    102_455  N
  Se        Sn        Te              109.425(5)    101_445  .    103_555  N
  Se        Sn        Te            109.4944(25)    101_445  .    104_545  N
  Se        Sn        Se            109.4944(25)    102_455  .    103_555  N
  Se        Sn        Se              109.425(5)    102_455  .    104_545  N
  Se        Sn        Te            109.4944(25)    102_455  .    101_445  N
  Se        Sn        Te                     0.0    102_455  .    102_455  N
  Se        Sn        Te            109.4944(25)    102_455  .    103_555  N
  Se        Sn        Te              109.425(5)    102_455  .    104_545  N
  Se        Sn        Se            109.4944(25)    103_555  .    104_545  N
  Se        Sn        Te              109.425(5)    103_555  .    101_445  N
  Se        Sn        Te            109.4944(25)    103_555  .    102_455  N
  Se        Sn        Te                     0.0    103_555  .    103_555  N
  Se        Sn        Te            109.4944(25)    103_555  .    104_545  N
  Se        Sn        Te            109.4944(25)    104_545  .    101_445  N
  Se        Sn        Te              109.425(5)    104_545  .    102_455  N
  Se        Sn        Te            109.4944(25)    104_545  .    103_555  N
  Se        Sn        Te                     0.0    104_545  .    104_545  N
  Te        Sn        Te            109.4944(25)    101_445  .    102_455  N
  Te        Sn        Te              109.425(5)    101_445  .    103_555  N
  Te        Sn        Te            109.4944(25)    101_445  .    104_545  N
  Te        Sn        Te            109.4944(25)    102_455  .    103_555  N
  Te        Sn        Te              109.425(5)    102_455  .    104_545  N
  Te        Sn        Te            109.4944(25)    103_555  .    104_545  N
  Cu1       Se        Cu1             111.430(5)      1_555  .      6_555  N
  Cu1       Se        Cu2           110.9588(24)      1_555  .      1_555  N
  Cu1       Se        Zn            110.9588(24)      1_555  .      1_555  N
  Cu1       Se        Sn            107.7582(25)      1_555  .    101_554  N
  Cu1       Se        Cu2           110.9588(24)      6_555  .      1_555  N
  Cu1       Se        Zn            110.9588(24)      6_555  .      1_555  N
  Cu1       Se        Sn            107.7582(25)      6_555  .    101_554  N
  Cu2       Se        Zn                     0.0      1_555  .      1_555  N
  Cu2       Se        Sn              107.799(5)      1_555  .    101_554  N
  Zn        Se        Sn              107.799(5)      1_555  .    101_554  N
  Cu1       Te        Cu1             111.430(5)      1_555  .      6_555  N
  Cu1       Te        Cu2           110.9588(24)      1_555  .      1_555  N
  Cu1       Te        Zn            110.9588(24)      1_555  .      1_555  N
  Cu1       Te        Sn            107.7582(25)      1_555  .    101_554  N
  Cu1       Te        Cu2           110.9588(24)      6_555  .      1_555  N
  Cu1       Te        Zn            110.9588(24)      6_555  .      1_555  N
  Cu1       Te        Sn            107.7582(25)      6_555  .    101_554  N
  Cu2       Te        Zn                     0.0      1_555  .      1_555  N
  Cu2       Te        Sn              107.799(5)      1_555  .    101_554  N
  Zn        Te        Sn              107.799(5)      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         4.399    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         7.383    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         0.618    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              0.0487
_pd_proc_ls_prof_wR_factor             0.0655
_pd_proc_ls_prof_wR_expected           0.0166
_refine_ls_R_Fsqd_factor               0.15988

_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    3423.43     2:   -823.022     3:    713.478    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =    -0.60779E-03
Correction is refined.
;
_exptl_absorpt_correction_T_min        1.00311
_exptl_absorpt_correction_T_max        1.00311
# 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)   = -179.986 #3(GW)   = -167.077
 #4(GP)   =  216.419 #5(LX)   =    1.236 #6(LY)   =   18.876
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =   -14.21 #10(shft)=   2.2529
 #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 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00050
_pd_proc_info_datetime                 2014-12-15T15:06:06
_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
  4170.0      0.0002398   3246.34180   3251.52246
  4219.0      0.0002370   3246.16724   3251.70801
  4159.0      0.0002404   3245.99268   3251.93237
  4137.0      0.0002417   3245.81738   3252.20215
  4182.0      0.0002391   3245.64209   3252.52295
  4240.0      0.0002358   3245.46680   3252.90503
  4289.0      0.0002332   3245.29126   3253.35693
  4316.0      0.0002317   3245.11548   3253.89185
  4241.0      0.0002358   3244.93945   3254.52417
  4181.0      0.0002392   3244.76318   3255.27344
  4204.0      0.0002379   3244.58667   3256.16260
  4235.0      0.0002361   3244.41016   3257.22095
  4165.0      0.0002401   3244.23315   3258.48682
  4128.0      0.0002422   3244.05640   3260.01196
  4212.0      0.0002374   3243.87891   3261.87183
  4258.0      0.0002349   3243.70166   3264.18677
  4224.0      0.0002367   3243.52393   3267.17407
  4186.0      0.0002389   3243.34595   3271.25049
  4300.0      0.0002326   3243.16797   3277.21216
  4142.0      0.0002414   3242.98975   3286.52075
  4248.0      0.0002354   3242.81152   3301.62988
  4262.0      0.0002346   3242.63281   3327.25732
  4326.0      0.0002312   3242.45386   3366.13135
  4173.0      0.0002396   3242.27490   3424.78857
  4275.0      0.0002339   3242.09546   3505.82397
  4325.0      0.0002312   3241.91602   3609.57495
  4355.0      0.0002296   3241.73657   3729.69263
  4391.0      0.0002277   3241.55664   3851.37769
  4350.0      0.0002299   3241.37646   3951.07007
  4456.0      0.0002244   3241.19629   4002.64380
  4507.0      0.0002219   3241.01587   3991.51367
  4411.0      0.0002267   3240.83521   3922.59937
  4394.0      0.0002276   3240.65430   3815.17090
  4414.0      0.0002266   3240.47339   3693.46948
  4330.0      0.0002309   3240.29199   3577.92480
  4118.0      0.0002428   3240.11060   3480.75049
  4200.0      0.0002381   3239.92871   3406.34961
  4095.0      0.0002442   3239.74707   3353.67456
  4047.0      0.0002471   3239.56494   3318.67212
  4169.0      0.0002399   3239.38257   3296.44751
  4101.0      0.0002438   3239.20020   3282.60693
  4068.0      0.0002458   3239.01758   3273.86768
  4151.0      0.0002409   3238.83472   3268.08228
  4157.0      0.0002406   3238.65161   3263.97949
  4010.0      0.0002494   3238.46826   3260.86743
  4085.0      0.0002448   3238.28491   3258.37744
  4004.0      0.0002498   3238.10132   3256.31689
  4021.0      0.0002487   3237.91748   3254.57471
  4162.0      0.0002403   3237.73340   3253.08154
  4090.0      0.0002445   3237.54907   3251.78882
  4034.0      0.0002479   3237.36475   3250.66138
  4082.0      0.0002450   3237.18018   3249.67090
  4055.0      0.0002466   3236.99536   3248.79565
  4013.0      0.0002492   3236.81030   3248.01880
  4060.0      0.0002463   3236.62500   3247.32544
  3981.0      0.0002512   3236.43970   3246.70459
  4075.0      0.0002454   3236.25391   3246.14673
  4040.0      0.0002475   3236.06812   3245.64404
  4134.0      0.0002419   3235.88208   3245.19019
  3961.0      0.0002525   3235.69604   3244.78027
  4142.0      0.0002414   3235.50928   3244.40967
  3881.0      0.0002577   3235.32275   3244.07446
  4015.0      0.0002491   3235.13599   3243.77222
  4064.0      0.0002461   3234.94897   3243.50073
  3970.0      0.0002519   3234.76172   3243.25757
  3863.0      0.0002589   3234.57446   3243.04053
  4047.0      0.0002471   3234.38696   3242.84961
  4059.0      0.0002464   3234.19897   3242.68311
  3999.0      0.0002501   3234.01099   3242.54053
  3980.0      0.0002513   3233.82275   3242.42163
  4000.0      0.0002500   3233.63452   3242.32593
  3993.0      0.0002504   3233.44580   3242.25366
  4016.0      0.0002490   3233.25708   3242.20557
  3925.0      0.0002548   3233.06812   3242.18140
  4097.0      0.0002441   3232.87891   3242.18262
  3961.0      0.0002525   3232.68970   3242.20947
  3956.0      0.0002528   3232.50000   3242.26367
  4021.0      0.0002487   3232.31030   3242.34619
  3967.0      0.0002521   3232.12036   3242.45972
  3949.0      0.0002532   3231.93018   3242.60571
  3829.0      0.0002612   3231.73999   3242.78613
  3827.0      0.0002613   3231.54956   3243.00513
  3919.0      0.0002552   3231.35864   3243.26465
  3916.0      0.0002554   3231.16772   3243.56909
  3858.0      0.0002592   3230.97656   3243.92310
  3949.0      0.0002532   3230.78540   3244.33081
  3910.0      0.0002558   3230.59375   3244.79883
  3801.0      0.0002631   3230.40234   3245.33374
  3959.0      0.0002526   3230.21021   3245.94312
  4020.0      0.0002488   3230.01807   3246.63599
  3910.0      0.0002558   3229.82593   3247.42358
  3839.0      0.0002605   3229.63354   3248.31738
  3903.0      0.0002562   3229.44067   3249.33325
  3769.0      0.0002653   3229.24805   3250.48828
  3882.0      0.0002576   3229.05493   3251.80273
  3866.0      0.0002587   3228.86157   3253.30225
  3897.0      0.0002566   3228.66821   3255.01587
  3974.0      0.0002516   3228.47461   3256.98071
  3984.0      0.0002510   3228.28076   3259.24048
  3910.0      0.0002558   3228.08667   3261.85034
  3900.0      0.0002564   3227.89258   3264.87744
  3976.0      0.0002515   3227.69824   3268.40674
  4021.0      0.0002487   3227.50342   3272.54614
  3958.0      0.0002527   3227.30884   3277.43433
  3896.0      0.0002567   3227.11377   3283.25635
  4000.0      0.0002500   3226.91870   3290.27588
  3919.0      0.0002552   3226.72339   3298.90869
  3970.0      0.0002519   3226.52783   3309.90430
  4052.0      0.0002468   3226.33228   3324.74585
  4108.0      0.0002434   3226.13623   3346.46509
  4120.0      0.0002427   3225.93994   3380.98999
  4145.0      0.0002413   3225.74390   3438.94946
  4205.0      0.0002378   3225.54736   3537.22314
  4445.0      0.0002250   3225.35059   3698.58374
  4508.0      0.0002218   3225.15356   3947.74072
  4710.0      0.0002123   3224.95679   4302.28418
  4913.0      0.0002035   3224.75928   4760.22607
  4885.0      0.0002047   3224.56177   5286.76514
  5380.0      0.0001859   3224.36450   5803.90723
  5500.0      0.0001818   3224.16650   6194.54834
  5766.0      0.0001734   3223.96851   6346.78076
  5900.0      0.0001695   3223.77026   6222.99219
  5800.0      0.0001724   3223.57178   5868.76025
  5497.0      0.0001819   3223.37329   5377.85693
  5136.0      0.0001947   3223.17456   4857.27930
  4698.0      0.0002129   3222.97559   4390.02100
  4446.0      0.0002249   3222.77637   4018.19849
  4193.0      0.0002385   3222.57690   3749.61011
  4170.0      0.0002398   3222.37769   3570.50757
  3837.0      0.0002606   3222.17773   3458.36841
  3884.0      0.0002575   3221.97803   3390.80249
  3956.0      0.0002528   3221.77783   3350.21899
  3944.0      0.0002535   3221.57764   3324.89185
  3857.0      0.0002593   3221.37720   3307.89673
  3897.0      0.0002566   3221.17651   3295.52783
  3742.0      0.0002672   3220.97559   3285.90869
  3909.0      0.0002558   3220.77466   3278.09424
  3758.0      0.0002661   3220.57349   3271.57886
  3843.0      0.0002602   3220.37207   3266.05786
  3776.0      0.0002648   3220.17017   3261.32715
  3770.0      0.0002653   3219.96875   3257.23584
  3873.0      0.0002582   3219.76660   3253.66943
  3772.0      0.0002651   3219.56445   3250.53882
  3794.0      0.0002636   3219.36206   3247.54321
  3791.0      0.0002638   3219.15967   3245.08594
  3762.0      0.0002658   3218.95703   3242.77441
  3715.0      0.0002692   3218.75391   3240.79956
  3837.0      0.0002606   3218.55103   3239.01440
  3792.0      0.0002637   3218.34766   3237.39307
  3824.0      0.0002615   3218.14429   3235.91357
  3812.0      0.0002623   3217.94067   3234.55762
  3692.0      0.0002709   3217.73682   3233.30981
  3789.0      0.0002639   3217.53271   3232.15698
  3671.0      0.0002724   3217.32861   3231.08789
  3767.0      0.0002655   3217.12402   3230.09302
  3659.0      0.0002733   3216.91943   3229.16431
  3739.0      0.0002675   3216.71484   3228.29443
  3696.0      0.0002706   3216.50977   3227.47681
  3698.0      0.0002704   3216.30469   3226.70654
  3799.0      0.0002632   3216.09961   3225.97852
  3639.0      0.0002748   3215.89380   3225.28882
  3751.0      0.0002666   3215.68823   3224.63379
  3696.0      0.0002706   3215.48242   3224.01001
  3652.0      0.0002738   3215.27637   3223.41455
  3690.0      0.0002710   3215.07031   3222.84521
  3613.0      0.0002768   3214.86377   3222.29932
  3738.0      0.0002675   3214.65723   3221.77515
  3607.0      0.0002772   3214.45044   3221.27051
  3601.0      0.0002777   3214.24341   3220.78442
  3658.0      0.0002734   3214.03638   3220.31470
  3643.0      0.0002745   3213.82886   3219.86035
  3686.0      0.0002713   3213.62158   3219.42017
  3531.0      0.0002832   3213.41382   3218.99341
  3612.0      0.0002769   3213.20581   3218.57813
  3612.0      0.0002769   3212.99780   3218.17432
  3679.0      0.0002718   3212.78955   3217.78076
  3589.0      0.0002786   3212.58105   3217.39673
  3681.0      0.0002717   3212.37256   3217.02173
  3629.0      0.0002756   3212.16382   3216.65527
  3530.0      0.0002833   3211.95483   3216.29639
  3579.0      0.0002794   3211.74561   3215.94434
  3585.0      0.0002789   3211.53638   3215.59912
  3657.0      0.0002734   3211.32690   3215.26099
  3706.0      0.0002698   3211.11694   3214.92798
  3593.0      0.0002783   3210.90723   3214.60107
  3522.0      0.0002839   3210.69727   3214.27881
  3517.0      0.0002843   3210.48706   3213.96167
  3539.0      0.0002826   3210.27637   3213.64893
  3586.0      0.0002789   3210.06592   3213.34058
  3617.0      0.0002765   3209.85522   3213.03638
  3498.0      0.0002859   3209.64429   3212.73535
  3561.0      0.0002808   3209.43311   3212.43848
  3544.0      0.0002822   3209.22192   3212.14502
  3556.0      0.0002812   3209.01001   3211.85425
  3481.0      0.0002873   3208.79858   3211.56714
  3496.0      0.0002860   3208.58667   3211.28223
  3549.0      0.0002818   3208.37476   3211.00000
  3527.0      0.0002835   3208.16235   3210.72070
  3423.0      0.0002921   3207.95020   3210.44360
  3559.0      0.0002810   3207.73755   3210.16870
  3478.0      0.0002875   3207.52466   3209.89600
  3562.0      0.0002807   3207.31177   3209.62524
  3510.0      0.0002849   3207.09863   3209.35669
  3526.0      0.0002836   3206.88550   3209.08936
  3458.0      0.0002892   3206.67212   3208.82422
  3485.0      0.0002869   3206.45825   3208.56055
  3351.0      0.0002984   3206.24463   3208.29858
  3505.0      0.0002853   3206.03052   3208.03760
  3443.0      0.0002904   3205.81616   3207.77856
  3511.0      0.0002848   3205.60181   3207.52051
  3515.0      0.0002845   3205.38721   3207.26392
  3474.0      0.0002879   3205.17261   3207.00854
  3479.0      0.0002874   3204.95776   3206.75415
  3456.0      0.0002894   3204.74268   3206.50073
  3411.0      0.0002932   3204.52734   3206.24854
  3467.0      0.0002884   3204.31201   3205.99731
  3406.0      0.0002936   3204.09644   3205.74683
  3482.0      0.0002872   3203.88062   3205.49756
  3478.0      0.0002875   3203.66479   3204.22119
  3412.0      0.0002931   3203.44849   3203.99365
  3322.0      0.0003010   3203.23218   3203.25269
  3437.0      0.0002910   3203.01587   3203.03613
  3382.0      0.0002957   3202.79932   3202.81909
  3467.0      0.0002884   3202.58228   3202.60205
  3449.0      0.0002899   3202.36523   3202.38477
  3419.0      0.0002925   3202.14795   3202.16724
  3399.0      0.0002942   3201.93066   3201.94971
  3331.0      0.0003002   3201.71338   3201.73193
  3473.0      0.0002879   3201.49561   3201.51392
  3293.0      0.0003037   3201.27783   3201.29590
  3406.0      0.0002936   3201.05957   3201.07739
  3418.0      0.0002926   3200.84131   3200.85913
  3301.0      0.0003029   3200.62305   3200.64038
  3456.0      0.0002894   3200.40430   3200.42163
  3350.0      0.0002985   3200.18555   3200.20264
  3351.0      0.0002984   3199.96655   3199.98340
  3414.0      0.0002929   3199.74756   3199.76392
  3298.0      0.0003032   3199.52832   3199.54443
  3353.0      0.0002982   3199.30884   3199.32471
  3446.0      0.0002902   3199.08936   3199.10474
  3456.0      0.0002894   3198.86963   3198.88477
  3471.0      0.0002881   3198.64941   3198.66455
  3389.0      0.0002951   3198.42920   3198.44409
  3402.0      0.0002939   3198.20898   3198.22363
  3505.0      0.0002853   3197.98853   3198.00293
  3473.0      0.0002879   3197.76782   3197.78198
  3435.0      0.0002911   3197.54712   3197.56079
  3529.0      0.0002834   3197.32593   3197.33960
  3450.0      0.0002899   3197.10474   3197.11816
  3406.0      0.0002936   3196.88354   3196.89648
  3442.0      0.0002905   3196.66187   3196.67456
  3459.0      0.0002891   3196.44019   3196.45264
  3566.0      0.0002804   3196.21826   3196.23047
  3553.0      0.0002815   3195.99634   3196.00830
  3506.0      0.0002852   3195.77417   3196.24341
  3462.0      0.0002889   3195.55176   3196.03027
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  4219.0      0.0002370   2890.53345   4291.66357
  4408.0      0.0002269   2890.98218   4327.09619
  4503.0      0.0002221   2891.43188   4355.90527
  4501.0      0.0002222   2891.88184   4376.62988
  4559.0      0.0002193   2892.33228   4388.02979
  4640.0      0.0002155   2892.78247   4389.35303
  4594.0      0.0002177   2893.23340   4380.53613
  4521.0      0.0002212   2893.68433   4362.21533
  4509.0      0.0002218   2894.13574   4335.56006
  4383.0      0.0002282   2894.58765   4302.09131
  4581.0      0.0002183   2895.03955   4263.44971
  4251.0      0.0002352   2895.49170   4221.17529
  4248.0     .            .            .
_pd_meas_number_of_points              4256
_pd_proc_number_of_points              4256

_reflns_number_total                   151
_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              1.008
_reflns_d_resolution_low               5.691
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
