data_AJC442_FINAL_PUB_publ

_pd_block_id
  2019-07-22T18:11|AJC442_FINAL_PUB|alex_corkett|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-07-22T18:11
_audit_author_name                     "alex corkett"
_audit_update_record
; 2019-07-22T18:11  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              ?

       # use ICDD colour descriptions
data_AJC442_FINAL_PUB_overall

_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           34
_refine_ls_goodness_of_fit_all         1.10
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2019-07-22T18:11|AJC442_FINAL_PUB_phase1|alex_corkett||
      2019-07-22T18:11|AJC442_FINAL_PUB_phase2|alex_corkett||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      2019-07-22T18:11|AJC442_FINAL_PUB_H_01|alex_corkett|

# Information for phase 1
data_AJC442_FINAL_PUB_phase_1

_pd_block_id
  2019-07-22T18:11|AJC442_FINAL_PUB_phase1|alex_corkett||

# Histograms for phase 1
loop_   _pd_block_diffractogram_id
  2019-07-22T18:11|AJC442_FINAL_PUB_H_01|alex_corkett|

#==============================================================================
# 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

_pd_char_colour                   yellow 

_symmetry_space_group_name_Hall   ?
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.01

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     298

_diffrn_ambient_temperature       298
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               CuK\a1
_diffrn_measurement_device_type   'STOE STADI-P powder diffractometer'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.7
_diffrn_radiation_wavelength           1.5406
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.0417
_pd_proc_ls_prof_wR_factor             0.0531
_geom_special_details             ?
_cell_special_details
; ?
;


# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                         ""
_cell_length_a                         5.85976(6)
_cell_length_b                         5.85976
_cell_length_c                         9.54660(16)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           283.883(6)
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "P -3 1 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z 
       3 y-x,-x,+z 
       4 +y,+x,+z 
       5 -x,y-x,+z 
       6 x-y,-y,+z 
      -1 -x,-y,-z 
      -2 +y,y-x,-z 
      -3 x-y,+x,-z 
      -4 -y,-x,-z 
      -5 +x,x-y,-z 
      -6 y-x,+y,-z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   Mn1        1.0     0.000000      0.000000      0.500000     Uiso  0.028200 Mn
   Li1        1.0     0.333333      0.666667      0.500000     Uiso  0.014300 Li
   Sn1        1.0     0.333333      0.666667      0.000000     Uiso  0.014300 Sn
   N1         1.0     0.6842(13)    0.000000      0.3753(7)    Uiso  0.024800 N
   N2         1.0     0.5998(13)    0.000000      0.1211(7)    Uiso  0.024800 N
   C1         1.0     0.646(3)      0.000000      0.2554(8)    Uiso  0.024800 C

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Mn  1.0        
                   Li  2.0        
                   Sn  2.0        
                   N  12.0        
                   C   6.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C6 Li2 Mn N12 Sn2"
_chemical_formula_weight               546.35
_cell_formula_units_Z                  1

# 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
  Mn1       N1                2.200(7)  .      1_455  N
  Mn1       N1                2.200(7)  .      2_545  N
  Mn1       N1                2.200(7)  .      3_665  N
  Mn1       N1                2.200(7)  .     -1_656  N
  Mn1       N1                2.200(7)  .     -2_566  N
  Mn1       N1                2.200(7)  .     -3_446  N
  Li1       Li1           3.383130(30)  .      4_455  N
  Li1       Li1           3.383140(30)  .      4_555  N
  Li1       Li1           3.383130(30)  .      4_565  N
  Li1       N1                2.333(4)  .      1_565  N
  Li1       N1                2.333(4)  .      2_555  N
  Li1       N1                2.333(4)  .      3_665  N
  Li1       N1                2.333(4)  .     -1_666  N
  Li1       N1                2.333(4)  .     -2_566  N
  Li1       N1                2.333(4)  .     -3_556  N
  Sn1       Sn1           3.383130(30)  .      4_455  N
  Sn1       Sn1           3.383140(30)  .      4_555  N
  Sn1       Sn1           3.383130(30)  .      4_565  N
  Sn1       N2                2.130(4)  .      1_565  N
  Sn1       N2                2.130(4)  .      2_555  N
  Sn1       N2                2.131(4)  .      3_665  N
  Sn1       N2                2.130(4)  .     -1_665  N
  Sn1       N2                2.130(4)  .     -2_565  N
  Sn1       N2                2.131(4)  .     -3_555  N
  N1        Mn1               2.200(7)  .      1_655  N
  N1        Li1               2.333(4)  .      1_545  N
  N1        Li1               2.333(4)  .      4_555  N
  N1        C1               1.166(10)  .      1_555  N
  N2        Sn1               2.130(4)  .      1_545  N
  N2        Sn1               2.130(4)  .      4_555  N
  N2        C1               1.311(10)  .      1_555  N
  C1        N1               1.166(10)  .      1_555  N
  C1        N2               1.311(10)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  N1        Li1       N1               96.28(18)      1_565  .      2_555  N
  N1        Li1       N1               96.28(18)      1_565  .      3_665  N
  N1        Li1       N1               87.07(23)      1_565  .     -1_666  N
  N1        Li1       N1              175.62(29)      1_565  .     -2_566  N
  N1        Li1       N1               80.52(32)      1_565  .     -3_556  N
  N1        Li1       N1               96.28(18)      2_555  .      3_665  N
  N1        Li1       N1               80.52(32)      2_555  .     -1_666  N
  N1        Li1       N1               87.07(23)      2_555  .     -2_566  N
  N1        Li1       N1              175.62(29)      2_555  .     -3_556  N
  N1        Li1       N1              175.62(29)      3_665  .     -1_666  N
  N1        Li1       N1               80.52(32)      3_665  .     -2_566  N
  N1        Li1       N1               87.07(23)      3_665  .     -3_556  N
  N1        Li1       N1               96.28(18)     -1_666  .     -2_566  N
  N1        Li1       N1               96.28(18)     -1_666  .     -3_556  N
  N1        Li1       N1               96.28(18)     -2_566  .     -3_556  N
  N2        Sn1       N2               93.36(18)      1_565  .      2_555  N
  N2        Sn1       N2               93.36(18)      1_565  .      3_665  N
  N2        Sn1       N2               74.88(26)      1_565  .     -1_665  N
  N2        Sn1       N2                161.7(4)      1_565  .     -2_565  N
  N2        Sn1       N2                101.2(4)      1_565  .     -3_555  N
  N2        Sn1       N2               93.36(18)      2_555  .      3_665  N
  N2        Sn1       N2                101.2(4)      2_555  .     -1_665  N
  N2        Sn1       N2               74.88(26)      2_555  .     -2_565  N
  N2        Sn1       N2                161.7(4)      2_555  .     -3_555  N
  N2        Sn1       N2                161.7(4)      3_665  .     -1_665  N
  N2        Sn1       N2                101.2(4)      3_665  .     -2_565  N
  N2        Sn1       N2               74.88(26)      3_665  .     -3_555  N
  N2        Sn1       N2               93.36(18)     -1_665  .     -2_565  N
  N2        Sn1       N2               93.36(18)     -1_665  .     -3_555  N
  N2        Sn1       N2               93.36(18)     -2_565  .     -3_555  N
  Li1       N1        Li1              92.93(23)      1_545  .      4_555  N
  Li1       N1        C1                114.4(5)      1_545  .      1_555  N
  Li1       N1        C1                114.4(5)      4_555  .      1_555  N
  Sn1       N2        Sn1             105.12(26)      1_545  .      4_555  N
  Sn1       N2        C1              126.00(18)      1_545  .      1_555  N
  Sn1       N2        C1              126.00(18)      4_555  .      1_555  N
  N1        C1        N2               178.9(13)      1_555  .      1_555  N

# Information for phase 2
data_AJC442_FINAL_PUB_phase_2

_pd_block_id
  2019-07-22T18:11|AJC442_FINAL_PUB_phase2|alex_corkett||

# Histograms for phase 2
loop_   _pd_block_diffractogram_id
  2019-07-22T18:11|AJC442_FINAL_PUB_H_01|alex_corkett|

#==============================================================================
# 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     298
_diffrn_ambient_temperature       298
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               CuK\a1
_diffrn_measurement_device_type   'STOE STADI-P powder diffractometer'
_diffrn_detector                  ?
_cell_special_details
; ?
;

_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.7
_diffrn_radiation_wavelength           1.5406
_diffrn_radiation_type                 CuK\a
_pd_proc_ls_prof_R_factor              0.0417
_pd_proc_ls_prof_wR_factor             0.0531
_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 C:/GSAS/MyWork/AJC377_H2SO4/AJC377_H2SO4_LI2MNSN2NCN6_REF_GOO"
_cell_length_a                         4.7268(4)
_cell_length_b                         4.7268
_cell_length_c                         3.1601(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           70.604(24)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P 42/m n m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y+1/2,+x+1/2,+z+1/2 
       3 -x,-y,+z 
       4 +y+1/2,-x+1/2,+z+1/2 
       5 -x+1/2,+y+1/2,+z+1/2 
       6 -y,-x,+z 
       7 +x+1/2,-y+1/2,+z+1/2 
       8 +y,+x,+z 
      -1 -x,-y,-z 
      -2 +y+1/2,-x+1/2,-z+1/2 
      -3 +x,+y,-z 
      -4 -y+1/2,+x+1/2,-z+1/2 
      -5 +x+1/2,-y+1/2,-z+1/2 
      -6 +y,+x,-z 
      -7 -x+1/2,+y+1/2,-z+1/2 
      -8 -y,-x,-z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Sn
Sn1     0.0          0.0          0.0          1.0        Uiso   0.391(15)     2
O-
O1      0.3071       0.3071       0.0          1.0        Uiso   0.13(6)       4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Sn  2.0        
                   O-  4.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "O2 Sn"
_chemical_formula_weight               150.69
_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
  Sn1       Sn1              3.1601(9)  .      1_554  N
  Sn1       Sn1              3.1601(9)  .      1_556  N
  Sn1       O1             2.05286(17)  .      1_555  N
  Sn1       O1               2.0394(4)  .      2_544  N
  Sn1       O1               2.0394(4)  .      2_545  N
  Sn1       O1             2.05286(17)  .      3_555  N
  Sn1       O1               2.0394(4)  .      4_454  N
  Sn1       O1               2.0394(4)  .      4_455  N
  O1        Sn1            2.05286(17)  .      1_555  N
  O1        Sn1              2.0394(4)  .      2_554  N
  O1        Sn1              2.0394(4)  .      2_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Sn1       Sn1       Sn1                  180.0      1_554  .      1_556  N
  Sn1       Sn1       O1                    90.0      1_554  .      1_555  N
  Sn1       Sn1       O1               39.218(9)      1_554  .      2_544  N
  Sn1       Sn1       O1              140.782(9)      1_554  .      2_545  N
  Sn1       Sn1       O1                    90.0      1_554  .      3_555  N
  Sn1       Sn1       O1               39.218(9)      1_554  .      4_454  N
  Sn1       Sn1       O1              140.782(9)      1_554  .      4_455  N
  Sn1       Sn1       O1                    90.0      1_556  .      1_555  N
  Sn1       Sn1       O1              140.782(9)      1_556  .      2_544  N
  Sn1       Sn1       O1               39.218(9)      1_556  .      2_545  N
  Sn1       Sn1       O1                    90.0      1_556  .      3_555  N
  Sn1       Sn1       O1              140.782(9)      1_556  .      4_454  N
  Sn1       Sn1       O1               39.218(9)      1_556  .      4_455  N
  O1        Sn1       O1                    90.0      1_555  .      2_544  N
  O1        Sn1       O1                    90.0      1_555  .      2_545  N
  O1        Sn1       O1                   180.0      1_555  .      3_555  N
  O1        Sn1       O1                    90.0      1_555  .      4_454  N
  O1        Sn1       O1                    90.0      1_555  .      4_455  N
  O1        Sn1       O1             101.565(17)      2_544  .      2_545  N
  O1        Sn1       O1                    90.0      2_544  .      3_555  N
  O1        Sn1       O1              78.435(17)      2_544  .      4_454  N
  O1        Sn1       O1                   180.0      2_544  .      4_455  N
  O1        Sn1       O1                    90.0      2_545  .      3_555  N
  O1        Sn1       O1                   180.0      2_545  .      4_454  N
  O1        Sn1       O1              78.435(17)      2_545  .      4_455  N
  O1        Sn1       O1                    90.0      3_555  .      4_454  N
  O1        Sn1       O1                    90.0      3_555  .      4_455  N
  O1        Sn1       O1             101.565(17)      4_454  .      4_455  N
  Sn1       O1        Sn1             129.218(9)      1_555  .      2_554  N
  Sn1       O1        Sn1             129.218(9)      1_555  .      2_555  N
  Sn1       O1        Sn1            101.565(17)      2_554  .      2_555  N



# Powder diffraction data for histogram  1
data_AJC442_FINAL_PUB_p_01

_pd_block_id
  2019-07-22T18:11|AJC442_FINAL_PUB_H_01|alex_corkett|
#==============================================================================
# 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
; ?
;



_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'

# phase table
loop_     _pd_phase_id
          _pd_phase_block_id
          _pd_phase_mass_%
          _pd_proc_ls_profile_function
          _pd_proc_ls_peak_cutoff
  1  2019-07-22T18:11|AJC442_FINAL_PUB_phase1|alex_corkett||
           96.91
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   29.857 #2(GV)   =   49.581 #3(GW)   =   -3.062
 #4(LX)   =    9.171 #5(LY)   =    0.000 #6(trns) =    0.000
 #7(asym) =   1.9417 #8(shft) =   0.0000 #9(GP)   =    1.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.035 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00500
  2  2019-07-22T18:11|AJC442_FINAL_PUB_phase2|alex_corkett||
            3.09(18)
;
 CW Profile function number 4 with  12 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    2.000 #2(GV)   =   -2.000 #3(GW)   =    5.000
 #4(GP)   =    1.000 #5(LX)   =    1.000 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0000 #11(H/L) =   0.0000 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  0.0E+00
 #15(S220 ) =  0.0E+00 #16(S202 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00500

loop_ _atom_type_symbol
      _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
  Mn    0.000    0.000
 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410 83.7543 1.08960 
  International_Tables_Vol_C
  Li    0.000    0.000
 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530 168.261 0.03770 
  International_Tables_Vol_C
  Sn    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
  N    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  C    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  Sn+4    0.000    0.000
 18.9333 5.76400 19.7131 0.46550 3.41820 14.0049 0.01930 -0.7583 3.91820 
  International_Tables_Vol_C
  O-2    0.000    0.000
 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.7
_diffrn_radiation_wavelength           1.5406
_diffrn_radiation_type                 CuK\a
_pd_proc_ls_prof_R_factor              0.0417
_pd_proc_ls_prof_wR_factor             0.0531
_pd_proc_ls_prof_wR_expected           0.0485
_refine_ls_R_Fsqd_factor               0.08431

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    401.531     2:   -263.272     3:    114.354     4:   -17.9976    
      5:   0.421137     6:   -5.60774     7:    17.0847     8:   -15.9113    
      9:    2.97056    10:    9.96077    11:   -12.9456    12:    7.11678    
;

_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_info_datetime                 2019-07-22T18:11:01
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              6.0
_pd_meas_2theta_range_max              85.0
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              5.98595
_pd_proc_2theta_range_max              84.98595
_pd_proc_2theta_range_inc              0.01

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  781.0     0.001280    809.12689   809.12158
  810.0     0.001235    809.21271   809.20752
  763.0     0.001311    809.29382   809.28882
  779.0     0.001284    809.37036   809.36548
  789.0     0.001267    809.44232   809.43750
  817.0     0.001224    809.50964   809.50494
  776.0     0.001289    809.57251   809.56793
  806.0     0.001241    809.63080   809.62634
  811.0     0.001233    809.68463   809.68030
  772.0     0.001295    809.73401   809.72980
  815.0     0.001227    809.77899   809.77484
  796.0     0.001256    809.81952   809.81549
  781.0     0.001280    809.85565   809.85181
  787.0     0.001271    809.88751   809.88373
  808.0     0.001238    809.91504   809.91132
  765.0     0.001307    809.93823   809.93463
  821.0     0.001218    809.95715   809.95367
  796.0     0.001256    809.97186   809.96851
  768.0     0.001302    809.98236   809.97906
  797.0     0.001255    809.98865   809.98547
  850.0     0.001176    809.99078   809.98773
  799.0     0.001252    809.98883   809.98584
  781.0     0.001280    809.98273   809.97986
  791.0     0.001264    809.97260   809.96979
  814.0     0.001229    809.95837   809.95569
  844.0     0.001185    809.94006   809.93750
  851.0     0.001175    809.91785   809.91534
  841.0     0.001189    809.89160   809.88916
  806.0     0.001241    809.86139   809.85907
  836.0     0.001196    809.82727   809.82507
  799.0     0.001252    809.78925   809.78711
  816.0     0.001225    809.74731   809.74530
  793.0     0.001261    809.70160   809.69965
  833.0     0.001200    809.65204   809.65021
  783.0     0.001277    809.59863   809.59692
  827.0     0.001209    809.54150   809.53986
  819.0     0.001221    809.48059   809.47900
  838.0     0.001193    809.41602   809.41449
  843.0     0.001186    809.34766   809.34625
  857.0     0.001167    809.27570   809.27435
  874.0     0.001144    809.20007   809.19879
  796.0     0.001256    809.12079   809.11957
  818.0     0.001222    809.03790   809.03680
  839.0     0.001192    808.95142   808.95038
  783.0     0.001277    808.86139   808.86047
  786.0     0.001272    808.76782   808.76697
  774.0     0.001292    808.67078   808.66998
  811.0     0.001233    808.57025   808.56952
  848.0     0.001179    808.46625   808.46564
  772.0     0.001295    808.35883   808.35828
  835.0     0.001198    808.24799   808.24750
  786.0     0.001272    808.13373   808.13330
  881.0     0.001135    808.01617   808.01581
  841.0     0.001189    807.89520   807.89490
  856.0     0.001168    807.77100   807.77075
  771.0     0.001297    807.64343   807.64325
  798.0     0.001253    807.51257   807.51251
  826.0     0.001211    807.37848   807.37848
  804.0     0.001244    807.24121   807.24127
  859.0     0.001164    807.10071   807.10083
  853.0     0.001172    806.95697   806.95715
  798.0     0.001253    806.81012   806.81036
  835.0     0.001198    806.66016   806.66046
  792.0     0.001263    806.50702   806.50739
  857.0     0.001167    806.35083   806.35126
  828.0     0.001208    806.19159   806.19208
  808.0     0.001238    806.02924   806.02979
  791.0     0.001264    805.86389   805.86450
  828.0     0.001208    805.69556   805.69629
  827.0     0.001209    805.52423   805.52496
  768.0     0.001302    805.34998   805.35077
  805.0     0.001242    805.17273   805.17358
  811.0     0.001233    804.99255   804.99347
  812.0     0.001232    804.80951   804.81049
  852.0     0.001174    804.62360   804.62463
  825.0     0.001212    804.43481   804.43591
  856.0     0.001168    804.24323   804.24432
  837.0     0.001195    804.04883   804.04999
  870.0     0.001149    803.85162   803.85284
  815.0     0.001227    803.65161   803.65289
  821.0     0.001218    803.44891   803.45026
  831.0     0.001203    803.24347   803.24481
  814.0     0.001229    803.03528   803.03668
  786.0     0.001272    802.82446   802.82593
  809.0     0.001236    802.61090   802.61243
  822.0     0.001217    802.39478   802.39636
  787.0     0.001271    802.17603   802.17761
  820.0     0.001220    801.95465   801.95630
  851.0     0.001175    801.73065   801.73236
  834.0     0.001199    801.50415   801.50586
  790.0     0.001266    801.27502   801.27679
  804.0     0.001244    801.04346   801.04529
  821.0     0.001218    800.80933   800.81116
  770.0     0.001299    800.57269   800.57465
  808.0     0.001238    800.33368   800.33563
  780.0     0.001282    800.09216   800.09418
  806.0     0.001241    799.84821   799.85022
  788.0     0.001269    799.60187   799.60394
  783.0     0.001277    799.35315   799.35522
  810.0     0.001235    799.10211   799.10425
  793.0     0.001261    798.84863   798.85083
  782.0     0.001279    798.59290   798.59509
  814.0     0.001229    798.33478   798.33704
  766.0     0.001305    798.07440   798.07672
  753.0     0.001328    797.81177   797.81409
  798.0     0.001253    797.54688   797.54919
  848.0     0.001179    797.27972   797.28210
  813.0     0.001230    797.01038   797.01276
  804.0     0.001244    796.73883   796.74127
  776.0     0.001289    796.46509   796.46753
  791.0     0.001264    796.18915   796.19171
  800.0     0.001250    795.91113   795.91370
  848.0     0.001179    795.63098   795.63354
  777.0     0.001287    795.34869   795.35132
  800.0     0.001250    795.06439   795.06702
  838.0     0.001193    794.77795   794.78058
  826.0     0.001211    794.48944   794.49213
  814.0     0.001229    794.19897   794.20166
  804.0     0.001244    793.90643   793.90918
  765.0     0.001307    793.61188   793.61462
  771.0     0.001297    793.31537   793.31818
  804.0     0.001244    793.01685   793.01971
  764.0     0.001309    792.71649   792.71930
  785.0     0.001274    792.41412   792.41699
  828.0     0.001208    792.10980   792.11273
  819.0     0.001221    791.80365   791.80658
  786.0     0.001272    791.49561   791.49854
  794.0     0.001259    791.18573   791.18866
  778.0     0.001285    790.87396   790.87695
  818.0     0.001222    790.56042   790.56342
  798.0     0.001253    790.24506   790.24805
  798.0     0.001253    789.92792   789.93097
  773.0     0.001294    789.60895   789.61200
  766.0     0.001305    789.28827   789.29132
  791.0     0.001264    788.96576   788.96887
  738.0     0.001355    788.64160   788.64471
  785.0     0.001274    788.31573   788.31885
  804.0     0.001244    787.98816   787.99127
  744.0     0.001344    787.65887   787.66205
  807.0     0.001239    787.32794   787.33112
  758.0     0.001319    786.99542   786.99860
  831.0     0.001203    786.66119   786.66443
  826.0     0.001211    786.32538   786.32861
  812.0     0.001232    785.98798   785.99127
  734.0     0.001362    785.64899   785.65228
  789.0     0.001267    785.30853   785.31177
  820.0     0.001220    784.96643   784.96967
  768.0     0.001302    784.62274   784.62610
  794.0     0.001259    784.27759   784.28094
  783.0     0.001277    783.93097   783.93427
  728.0     0.001374    783.58282   783.58618
  800.0     0.001250    783.23322   783.23651
  774.0     0.001292    782.88214   782.88550
  764.0     0.001309    782.52960   782.53302
  788.0     0.001269    782.17566   782.17908
  761.0     0.001314    781.82031   781.82373
  755.0     0.001325    781.46356   781.46698
  754.0     0.001326    781.10547   781.10889
  806.0     0.001241    780.74597   780.74939
  801.0     0.001248    780.38513   780.38855
  764.0     0.001309    780.02295   780.02643
  788.0     0.001269    779.65948   779.66290
  747.0     0.001339    779.29468   779.29810
  782.0     0.001279    778.92853   778.93201
  766.0     0.001305    778.56116   778.56464
  775.0     0.001290    778.19250   778.19598
  741.0     0.001350    777.82263   777.82611
  748.0     0.001337    777.45148   777.45496
  794.0     0.001259    777.07910   777.08264
  781.0     0.001280    776.70557   776.70905
  789.0     0.001267    776.33081   776.33429
  762.0     0.001312    775.95490   775.95837
  778.0     0.001285    775.57776   775.58130
  781.0     0.001280    775.19952   775.20300
  791.0     0.001264    774.82019   774.82367
  787.0     0.001271    774.43964   774.44318
  786.0     0.001272    774.05798   774.06152
  773.0     0.001294    773.67529   773.67883
  758.0     0.001319    773.29150   773.29504
  745.0     0.001342    772.90662   772.91016
  787.0     0.001271    772.52069   772.52423
  745.0     0.001342    772.13373   772.13727
  753.0     0.001328    771.74573   771.74927
  734.0     0.001362    771.35669   771.36023
  784.0     0.001276    770.96667   770.97021
  793.0     0.001261    770.57568   770.57922
  787.0     0.001271    770.18372   770.18726
  700.0     0.001429    769.79077   769.79425
  725.0     0.001379    769.39685   769.40039
  776.0     0.001289    769.00201   769.00555
  741.0     0.001350    768.60626   768.60980
  766.0     0.001305    768.20959   768.21313
  766.0     0.001305    767.81201   767.81555
  779.0     0.001284    767.41357   767.41711
  753.0     0.001328    767.01422   767.01776
  787.0     0.001271    766.61401   766.61755
  737.0     0.001357    766.21295   766.21649
  779.0     0.001284    765.81110   765.81458
  742.0     0.001348    765.40839   765.41187
  749.0     0.001335    765.00488   765.00836
  763.0     0.001311    764.60052   764.60400
  768.0     0.001302    764.19543   764.19891
  767.0     0.001304    763.78955   763.79303
  773.0     0.001294    763.38287   763.38635
  777.0     0.001287    762.97546   762.97894
  790.0     0.001266    762.56732   762.57080
  754.0     0.001326    762.15845   762.16193
  768.0     0.001302    761.74890   761.75238
  792.0     0.001263    761.33862   761.34204
  782.0     0.001279    760.92761   760.93103
  775.0     0.001290    760.51593   760.51935
  800.0     0.001250    760.10358   760.10699
  707.0     0.001414    759.69055   759.69397
  803.0     0.001245    759.27692   759.28033
  777.0     0.001287    758.86261   758.86603
  745.0     0.001342    758.44775   758.45111
  775.0     0.001290    758.03223   758.03558
  770.0     0.001299    757.61609   757.61945
  746.0     0.001340    757.19934   757.20276
  757.0     0.001321    756.78210   756.78546
  749.0     0.001335    756.36420   756.36761
  749.0     0.001335    755.94580   755.94916
  758.0     0.001319    755.52679   755.53015
  737.0     0.001357    755.10736   755.11066
  798.0     0.001253    754.68726   754.69061
  785.0     0.001274    754.26672   754.27002
  744.0     0.001344    753.84564   753.84900
  767.0     0.001304    753.42413   753.42743
  769.0     0.001300    753.00208   753.00537
  723.0     0.001383    752.57959   752.58289
  761.0     0.001314    752.15662   752.15991
  750.0     0.001333    751.73322   751.73645
  756.0     0.001323    751.30939   751.31262
  778.0     0.001285    750.88507   750.88831
  774.0     0.001292    750.46033   761.76068
  790.0     0.001266    750.03522   761.59399
  721.0     0.001387    749.60974   761.43597
  707.0     0.001414    749.18384   761.28680
  749.0     0.001335    748.75751   761.14716
  789.0     0.001267    748.33087   761.01746
  739.0     0.001353    747.90387   760.89825
  752.0     0.001330    747.47650   760.78998
  748.0     0.001337    747.04877   760.69330
  755.0     0.001325    746.62073   760.60883
  799.0     0.001252    746.19238   760.53723
  774.0     0.001292    745.76373   760.47906
  748.0     0.001337    745.33472   760.43518
  739.0     0.001353    744.90546   760.40637
  729.0     0.001372    744.47589   760.39343
  794.0     0.001259    744.04608   760.39728
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  226.0     0.00442     236.02658   236.75334
  232.0     0.00431     236.08624   236.81796
  232.0     0.00431     236.14650   236.88359
  233.0     0.00429     236.20731   236.95015
  233.0     0.00429     236.26875   237.01781
  226.0     0.00442     236.33081   237.08647
  236.0     0.00424     236.39346   237.15620
  237.0     0.00422     236.45668   237.22691
  207.0     0.00483     236.52057   237.29877
  233.0     0.00429     236.58507   237.37173
  237.0     0.00422     236.65015   237.44572
  241.0     0.00415     236.71590   237.52094
  238.0     0.00420     236.78229   237.59726
  222.0     0.00450     236.84930   237.67479
  235.0     0.00426     236.91692   237.75342
  235.0     0.00426     236.98523   237.83334
  232.0     0.00431     237.05420   237.91455
  217.0     0.00461     237.12381   237.99698
  222.0     0.00450     237.19403   238.08066
  240.0     0.00417     237.26497   238.16574
  272.0     0.00368     237.33658   238.25218
  246.0     0.00407     237.40880   238.33997
  217.0     0.00461     237.48177   238.42921
  229.0     0.00437     237.55540   238.52000
  242.0     0.00413     237.62975   238.61223
  246.0     0.00407     237.70471   238.70599
  216.0    .            .           .
_pd_meas_number_of_points              7901
_pd_proc_number_of_points              7901

_reflns_number_total                   107
_reflns_limit_h_min                    0
_reflns_limit_h_max                    4
_reflns_limit_k_min                    0
_reflns_limit_k_max                    2
_reflns_limit_l_min                    -7
_reflns_limit_l_max                    8
_reflns_d_resolution_high              1.146
_reflns_d_resolution_low               9.547
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
