##############################################################################
###      FullProf-generated CIF output file  (version: May 2011)           ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
# This file has been generated using FullProf.2k taking one example of 
# structure report provided by Acta Cryst. It is given as a 'template' with 
# filled structural items. Many other items are left unfilled and it is the  
# responsibility of the user to properly fill or suppress them. In principle 
# all question marks '?' should be replaced by the appropriate text or 
# numerical value depending on the kind of CIF item. 
# See the document: cif_core.dic (URL: http://www.iucr.org) for details. 
 
# Please notify any error or suggestion to: 
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.
 
#=============================================================================
 data_global
#=============================================================================
 
# 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            ?
 
#=============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            'Dr Chris D. Ling'
_publ_contact_author_address         
;
	School of Chemistry,
	Building F11, Eastern Avenue,
	The University of Sydney,
	Sydney, NSW, 2006,
	Australia
;
_publ_contact_author_email           chris.ling@sydney.edu.au
_publ_contact_author_fax             ?
_publ_contact_author_phone           (61)293514780
 
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO
 
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn

#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================
 
# 3. TITLE AND AUTHOR LIST

_publ_section_title 
; 
Synthesis, Structure and Geometrically Frustrated Magnetism 
of the Layered Oxide-Stannide Compounds Fe(Fe3-xMnx)Si2Sn7O16
;
 
loop_
    _publ_author_name
    _publ_author_address

    'Allison, Morgan C.'
;   School of Chemistry,
    Building F11, Eastern Ave,
    The University of Sydney,
    Sydney, NSW, 2006
    Australia
;
    'Liu, Sam'
;
     School of Chemistry,
     Building F11, Eastern Ave,
     The University of Sydney,
     Sydney, NSW, 2006
     Australia
;
     'Avdeev, Maxim'
;
     Bragg Institue,
     ANSTO,
     Menai, NSW, 22234
     Australia
;
     'Schmid, Siegbert'
;
     School of Chemistry,
     Building F11, Eastern Ave,
     The University of Sydney,
     Sydney, NSW, 2006
     Australia
;

     'Ling, Chris'
;
     School of Chemistry,
     Building F11, Eastern Ave,
     The University of Sydney,
     Sydney, NSW, 2006
     Australia
;
     'Soehnel, Tilo'
;
     School of Chemical Sciences, 
     The University of Auckland, 
     Private Bag, 92019 Auckland, 
     New Zealand
;

 
#=============================================================================
 
# 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
; ?
;
 
#=============================================================================
 
#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.
 
data_Fe2Mn2                         
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
Iron Manganese Silicon Tin Oxide
;
_chemical_name_common             ?
_chemical_formula_moiety          'Fe2.40 Mn1.60 O16 Si2 Sn7'
_chemical_formula_structural      'Fe2.40 Mn1.60 Si2 Sn7 O16'
_chemical_formula_analytical      ?
_chemical_formula_iupac           'Fe2.40 Mn1.60 Si2 Sn7 O16'  
_chemical_formula_sum             'Fe2.40 Mn1.60 O16 Si2 Sn7'
_chemical_formula_weight          1365.060
_chemical_melting_point           ?
_chemical_compound_source         ?
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Fe     0.94500 V.F._Sears_Neutron_News_3_26_(1992)
Mn    -0.37300 V.F._Sears_Neutron_News_3_26_(1992)
Sn     0.62250 V.F._Sears_Neutron_News_3_26_(1992)
Si     0.41490 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'P -3 m 1'
_symmetry_space_group_name_Hall      '-P 3 2"'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-y,-x,z'
'-x+y,y,z'
'x,x-y,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'y,x,-z'
'x-y,-y,-z'
'-x,-x+y,-z'
 
_cell_length_a                       6.85089(20)
_cell_length_b                       6.85089(20)
_cell_length_c                       9.1531(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         372.045(18)
_cell_formula_units_Z                1
_cell_measurement_temperature        298

_cell_measurement_reflns_used        314
_cell_measurement_theta_max          81.9375
_cell_measurement_theta_min          1.375

_cell_special_details
; ?
;
# 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
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; 
'vanadium can'
;
_pd_spec_mount_mode               transmission
_pd_spec_shape                    cylinder
_pd_char_particle_morphology      plate-like
_pd_char_colour                   orange
 
# The following three fields describe the preparation of the specimen.
# 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              1273
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# 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
; 
'Echidna (high resolution powder diffractometer), Bragg Institute,
ANSTO (Australia)'
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_pd_calc_method                      'Rietveld Refinement' 
_diffrn_ambient_temperature          298
_diffrn_source           'nuclear reactor' 
_diffrn_radiation_type   'neutron' 
_diffrn_radiation_wavelength           1.62150
_diffrn_source_type      
'Echidna (high resolution neutron powder diffractometer)' 
_diffrn_radiation_monochromator      'Ge 335'
_diffrn_measurement_device_type      local
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ? # Not in version 2.0.1
_diffrn_detector                     ?
_diffrn_detector_type                '128 linear position sensitive detectors'
_pd_meas_scan_method                 fixed
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         1290
_pd_meas_2theta_range_min         2.75000
_pd_meas_2theta_range_max         163.87500
_pd_meas_2theta_range_inc         0.125000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; ?
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      ?
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.2552
_pd_proc_ls_prof_wR_factor               4.2566
_pd_proc_ls_prof_wR_expected             2.7554
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                9.4908
_pd_proc_ls_prof_cwR_factor               9.9249
_pd_proc_ls_prof_cwR_expected             6.4247
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.3865
_pd_proc_ls_prof_echi2                2.3865
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 4.7714
_refine_ls_number_reflns                   314
_refine_ls_number_parameters                42
_refine_ls_number_restraints                 0

_refine_ls_shift/su_max               0.0110

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all      1.5
 
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                2.5904
_pd_proc_2theta_range_max              163.7155
_pd_proc_2theta_range_inc              0.125000
_pd_proc_wavelength                    1.621500
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    '0.00 to 6.00 and 162.70 to 164.00'
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Fe1  0.00000  0.00000  0.00000  0.0097(10)  1.00000 Uiso Fe  
 Mn2  0.50000  0.00000  0.50000  0.020(4)  0.534(9) Uiso Mn  
 Fe2  0.50000  0.00000  0.50000  0.020(4)  0.466(9) Uiso Fe  
 Sn1  0.00000  0.00000  0.50000  0.0161(16)  1.00000 Uiso Sn  
 Sn2  0.1653(2)  0.8347(2)  0.8404(3)  0.0135(5)  1.00004 Uiso Sn  
 Si1  0.33330  0.66670  0.2347(7)  0.0165(15)  1.00006 Uiso Si  
 O1  0.33330  0.66670  0.4134(5)  0.0168(15)  1.00006 Uiso O   
 O2  0.33330  0.66670  0.8684(6)  0.0173(11)  1.00006 Uiso O   
 O3  0.1528(3)  0.8472(3)  0.6162(3)  0.0148(6)  1.00004 Uiso O   
 O4  0.4623(2)  0.5377(2)  0.1817(4)  0.0130(6)  1.00004 Uiso O   
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
_geom_special_details                ?

loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag
Fe1   Sn2   2.446(2)      1_544 ?
Fe1   Sn2   2.4457(19)    2_664 ?
Fe1   Sn2   2.4457(19)    3_454 ?
Fe1   Sn2   2.446(2)      7_566 ?
Fe1   Sn2   2.4457(19)    8_446 ?
Fe1   Sn2   2.4457(19)    9_656 ?
Mn2   O1    2.1304(17)    1_545 ?
Mn2   O1    2.1304(17)    7_666 ?
Mn2   O3    2.323(2)      1_545 ?
Mn2   O3    2.323(3)      3_555 ?
Mn2   O3    2.323(2)      7_666 ?
Mn2   O3    2.323(3)      9_656 ?
Fe2   O1    2.1304(17)    1_545 ?
Fe2   O1    2.1304(17)    7_666 ?
Fe2   O3    2.323(2)      1_545 ?
Fe2   O3    2.323(3)      3_555 ?
Fe2   O3    2.323(2)      7_666 ?
Fe2   O3    2.323(3)      9_656 ?
Sn1   O3    2.102(3)      1_545 ?
Sn1   O3    2.102(2)      2_665 ?
Sn1   O3    2.102(2)      3_455 ?
Sn1   O3    2.102(3)      7_566 ?
Sn1   O3    2.102(2)      8_446 ?
Sn1   O3    2.102(2)      9_656 ?
Sn2   Fe1   2.446(2)      1_566 ?
Sn2   O2    2.0099(18)    1_555 ?
Sn2   O3    2.057(4)      1_555 ?
Sn2   O4    2.2499(16)    8_566 ?
Sn2   O4    2.2499(16)    9_556 ?
Si1   O1    1.636(8)      1_555 ?
Si1   O4    1.606(3)      1_555 ?
Si1   O4    1.605(3)      2_665 ?
Si1   O4    1.605(3)      3_565 ?
O1    Mn2   2.1304(17)    1_565 ?
O1    Mn2   2.1304(17)    2_555 ?
O1    Mn2   2.1310(17)    3_665 ?
O1    Fe2   2.1304(17)    1_565 ?
O1    Fe2   2.1304(17)    2_555 ?
O1    Fe2   2.1310(17)    3_665 ?
O1    Si1   1.636(8)      1_555 ?
O1    O4    2.615(5)      1_555 ?
O1    O4    2.615(5)      2_665 ?
O1    O4    2.615(5)      3_565 ?
O2    Sn2   2.0099(18)    1_555 ?
O2    Sn2   2.0105(14)    2_665 ?
O2    Sn2   2.0105(14)    3_565 ?
O2    O4    2.468(2)      7_666 ?
O2    O4    2.4678(17)    8_566 ?
O2    O4    2.4678(17)    9_556 ?
O3    Mn2   2.323(2)      1_565 ?
O3    Mn2   2.323(2)      2_555 ?
O3    Fe2   2.323(2)      1_565 ?
O3    Fe2   2.323(2)      2_555 ?
O3    Sn1   2.102(3)      1_565 ?
O3    Sn2   2.057(4)      1_555 ?
O4    Sn2   2.2499(19)    8_556 ?
O4    Sn2   2.2499(19)    9_656 ?
O4    Si1   1.606(3)      1_555 ?
O4    O1    2.615(5)      1_555 ?
O4    O2    2.468(2)      7_666 ?
O4    O4    2.651(2)      2_665 ?
O4    O4    2.651(2)      3_565 ?

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_3
   _geom_angle_publ_flag
 Sn2  Fe1  Sn2  87.98(10)      1_544    2_664 ?
 Sn2  Fe1  Sn2  87.98(10)      1_544    3_454 ?
 Sn2  Fe1  Sn2  180.00(16)     1_544    7_566 ?
 Sn2  Fe1  Sn2  92.02(13)      1_544    8_446 ?
 Sn2  Fe1  Sn2  92.02(13)      1_544    9_656 ?
 Sn2  Fe1  Sn2  87.98(8)       2_664    3_454 ?
 Sn2  Fe1  Sn2  92.02(13)      2_664    7_566 ?
 Sn2  Fe1  Sn2  180.00(14)     2_664    8_446 ?
 Sn2  Fe1  Sn2  92.02(13)      2_664    9_656 ?
 Sn2  Fe1  Sn2  92.02(13)      3_454    7_566 ?
 Sn2  Fe1  Sn2  92.02(13)      3_454    8_446 ?
 Sn2  Fe1  Sn2  180.00(14)     3_454    9_656 ?
 Sn2  Fe1  Sn2  87.98(10)      7_566    8_446 ?
 Sn2  Fe1  Sn2  87.98(10)      7_566    9_656 ?
 Sn2  Fe1  Sn2  87.98(8)       8_446    9_656 ?
 O1   Mn2  O1   180.00(14)     1_545    7_666 ?
 O1   Mn2  O3   78.93(15)      1_545    1_545 ?
 O1   Mn2  O3   78.94(15)      1_545    3_555 ?
 O1   Mn2  O3   101.07(9)      1_545    7_666 ?
 O1   Mn2  O3   101.06(12)     1_545    9_656 ?
 O1   Mn2  O3   101.07(9)      7_666    1_545 ?
 O1   Mn2  O3   101.06(12)     7_666    3_555 ?
 O1   Mn2  O3   78.93(15)      7_666    7_666 ?
 O1   Mn2  O3   78.94(15)      7_666    9_656 ?
 O3   Mn2  O3   106.02(15)     1_545    3_555 ?
 O3   Mn2  O3   180.00(16)     1_545    7_666 ?
 O3   Mn2  O3   73.98(13)      1_545    9_656 ?
 O3   Mn2  O3   73.98(13)      3_555    7_666 ?
 O3   Mn2  O3   180.0(2)       3_555    9_656 ?
 O3   Mn2  O3   106.02(15)     7_666    9_656 ?
 O1   Fe2  O1   180.00(14)     1_545    7_666 ?
 O1   Fe2  O3   78.93(15)      1_545    1_545 ?
 O1   Fe2  O3   78.94(15)      1_545    3_555 ?
 O1   Fe2  O3   101.07(9)      1_545    7_666 ?
 O1   Fe2  O3   101.06(12)     1_545    9_656 ?
 O1   Fe2  O3   101.07(9)      7_666    1_545 ?
 O1   Fe2  O3   101.06(12)     7_666    3_555 ?
 O1   Fe2  O3   78.93(15)      7_666    7_666 ?
 O1   Fe2  O3   78.94(15)      7_666    9_656 ?
 O3   Fe2  O3   106.02(15)     1_545    3_555 ?
 O3   Fe2  O3   180.00(16)     1_545    7_666 ?
 O3   Fe2  O3   73.98(13)      1_545    9_656 ?
 O3   Fe2  O3   73.98(13)      3_555    7_666 ?
 O3   Fe2  O3   180.0(2)       3_555    9_656 ?
 O3   Fe2  O3   106.02(15)     7_666    9_656 ?
 O3   Sn1  O3   96.66(16)      1_545    2_665 ?
 O3   Sn1  O3   96.66(16)      1_545    3_455 ?
 O3   Sn1  O3   180.0(2)       1_545    7_566 ?
 O3   Sn1  O3   83.34(15)      1_545    8_446 ?
 O3   Sn1  O3   83.34(15)      1_545    9_656 ?
 O3   Sn1  O3   96.66(12)      2_665    3_455 ?
 O3   Sn1  O3   83.34(15)      2_665    7_566 ?
 O3   Sn1  O3   180.00(18)     2_665    8_446 ?
 O3   Sn1  O3   83.34(16)      2_665    9_656 ?
 O3   Sn1  O3   83.34(15)      3_455    7_566 ?
 O3   Sn1  O3   83.34(16)      3_455    8_446 ?
 O3   Sn1  O3   180.00(18)     3_455    9_656 ?
 O3   Sn1  O3   96.66(16)      7_566    8_446 ?
 O3   Sn1  O3   96.66(16)      7_566    9_656 ?
 O3   Sn1  O3   96.66(12)      8_446    9_656 ?
 Fe1  Sn2  O2   136.00(11)     1_566    1_555 ?
 Fe1  Sn2  O3   122.54(17)     1_566    1_555 ?
 Fe1  Sn2  O4   109.40(10)     1_566    8_566 ?
 Fe1  Sn2  O4   109.40(10)     1_566    9_556 ?
 O2   Sn2  O3   101.5(2)       1_555    1_555 ?
 O2   Sn2  O4   70.55(8)       1_555    8_566 ?
 O2   Sn2  O4   70.55(8)       1_555    9_556 ?
 O3   Sn2  O4   86.29(17)      1_555    8_566 ?
 O3   Sn2  O4   86.29(17)      1_555    9_556 ?
 O4   Sn2  O4   137.95(9)      8_566    9_556 ?
 O1   Si1  O4   107.6(4)       1_555    1_555 ?
 O1   Si1  O4   107.6(4)       1_555    2_665 ?
 O1   Si1  O4   107.6(4)       1_555    3_565 ?
 O4   Si1  O4   111.28(18)     1_555    2_665 ?
 O4   Si1  O4   111.28(18)     1_555    3_565 ?
 O4   Si1  O4   111.31(15)     2_665    3_565 ?
 Mn2  O1   Mn2  107.01(6)      1_565    2_555 ?
 Mn2  O1   Mn2  106.99(6)      1_565    3_665 ?
 Mn2  O1   Fe2  107.01(6)      1_565    2_555 ?
 Mn2  O1   Fe2  106.99(6)      1_565    3_665 ?
 Mn2  O1   Si1  111.8(4)       1_565    1_555 ?
 Mn2  O1   O4   124.98(17)     1_565    1_555 ?
 Mn2  O1   O4   76.03(16)      1_565    2_665 ?
 Mn2  O1   O4   124.99(16)     1_565    3_565 ?
 Mn2  O1   Mn2  106.99(6)      2_555    3_665 ?
 Mn2  O1   Fe2  107.01(6)      2_555    1_565 ?
 Mn2  O1   Fe2  106.99(6)      2_555    3_665 ?
 Mn2  O1   Si1  111.8(4)       2_555    1_555 ?
 Mn2  O1   O4   124.98(17)     2_555    1_555 ?
 Mn2  O1   O4   124.99(16)     2_555    2_665 ?
 Mn2  O1   O4   76.03(16)      2_555    3_565 ?
 Mn2  O1   Fe2  106.99(6)      3_665    1_565 ?
 Mn2  O1   Fe2  106.99(6)      3_665    2_555 ?
 Mn2  O1   Si1  111.8(4)       3_665    1_555 ?
 Mn2  O1   O4   76.02(16)      3_665    1_555 ?
 Mn2  O1   O4   124.97(17)     3_665    2_665 ?
 Mn2  O1   O4   124.97(17)     3_665    3_565 ?
 Fe2  O1   Fe2  107.01(6)      1_565    2_555 ?
 Fe2  O1   Fe2  106.99(6)      1_565    3_665 ?
 Fe2  O1   Si1  111.8(4)       1_565    1_555 ?
 Fe2  O1   O4   124.98(17)     1_565    1_555 ?
 Fe2  O1   O4   76.03(16)      1_565    2_665 ?
 Fe2  O1   O4   124.99(16)     1_565    3_565 ?
 Fe2  O1   Fe2  106.99(6)      2_555    3_665 ?
 Fe2  O1   Si1  111.8(4)       2_555    1_555 ?
 Fe2  O1   O4   124.98(17)     2_555    1_555 ?
 Fe2  O1   O4   124.99(16)     2_555    2_665 ?
 Fe2  O1   O4   76.03(16)      2_555    3_565 ?
 Fe2  O1   Si1  111.8(4)       3_665    1_555 ?
 Fe2  O1   O4   76.02(16)      3_665    1_555 ?
 Fe2  O1   O4   124.97(17)     3_665    2_665 ?
 Fe2  O1   O4   124.97(17)     3_665    3_565 ?
 O4   O1   O4   60.89(16)      1_555    2_665 ?
 O4   O1   O4   60.89(16)      1_555    3_565 ?
 O4   O1   O4   60.90(15)      2_665    3_565 ?
 Sn2  O2   Sn2  118.41(13)     1_555    2_665 ?
 Sn2  O2   Sn2  118.41(13)     1_555    3_565 ?
 Sn2  O2   O4   161.97(14)     1_555    7_666 ?
 Sn2  O2   O4   59.28(8)       1_555    8_566 ?
 Sn2  O2   O4   59.28(8)       1_555    9_556 ?
 Sn2  O2   Sn2  118.38(9)      2_665    3_565 ?
 Sn2  O2   O4   59.26(8)       2_665    7_666 ?
 Sn2  O2   O4   161.97(10)     2_665    8_566 ?
 Sn2  O2   O4   59.27(8)       2_665    9_556 ?
 Sn2  O2   O4   59.26(8)       3_565    7_666 ?
 Sn2  O2   O4   59.27(8)       3_565    8_566 ?
 Sn2  O2   O4   161.97(10)     3_565    9_556 ?
 O4   O2   O4   116.62(11)     7_666    8_566 ?
 O4   O2   O4   116.62(11)     7_666    9_556 ?
 O4   O2   O4   116.64(8)      8_566    9_556 ?
 Mn2  O3   Mn2  95.02(7)       1_565    2_555 ?
 Mn2  O3   Fe2  95.02(7)       1_565    2_555 ?
 Mn2  O3   Sn1  101.34(9)      1_565    1_565 ?
 Mn2  O3   Sn2  114.89(16)     1_565    1_555 ?
 Mn2  O3   Fe2  95.02(7)       2_555    1_565 ?
 Mn2  O3   Sn1  101.34(9)      2_555    1_565 ?
 Mn2  O3   Sn2  114.89(16)     2_555    1_555 ?
 Fe2  O3   Fe2  95.02(7)       1_565    2_555 ?
 Fe2  O3   Sn1  101.34(9)      1_565    1_565 ?
 Fe2  O3   Sn2  114.89(16)     1_565    1_555 ?
 Fe2  O3   Sn1  101.34(9)      2_555    1_565 ?
 Fe2  O3   Sn2  114.89(16)     2_555    1_555 ?
 Sn1  O3   Sn2  124.53(18)     1_565    1_555 ?
 Sn2  O4   Sn2  100.26(9)      8_556    9_656 ?
 Sn2  O4   Si1  129.22(16)     8_556    1_555 ?
 Sn2  O4   O1   116.38(18)     8_556    1_555 ?
 Sn2  O4   O2   50.18(7)       8_556    7_666 ?
 Sn2  O4   O4   99.55(11)      8_556    2_665 ?
 Sn2  O4   O4   158.98(12)     8_556    3_565 ?
 Sn2  O4   Si1  129.22(16)     9_656    1_555 ?
 Sn2  O4   O1   116.38(18)     9_656    1_555 ?
 Sn2  O4   O2   50.18(7)       9_656    7_666 ?
 Sn2  O4   O4   158.98(12)     9_656    2_665 ?
 Sn2  O4   O4   99.55(11)      9_656    3_565 ?
 Si1  O4   O2   173.12(16)     1_555    7_666 ?
 O1   O4   O2   136.5(2)       1_555    7_666 ?
 O1   O4   O4   59.55(16)      1_555    2_665 ?
 O1   O4   O4   59.55(16)      1_555    3_565 ?
 O2   O4   O4   148.32(10)     7_666    2_665 ?
 O2   O4   O4   148.32(10)     7_666    3_565 ?
 O4   O4   O4   60.00(7)       2_665    3_565 ?
 
#=============================================================================
 
#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================
 
data_Sn                            
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; 
Tin
;
_chemical_name_common             ?
_chemical_formula_moiety          'Sn'
_chemical_formula_structural      'Sn'
_chemical_formula_analytical      ?
_chemical_formula_iupac           'Sn'  
_chemical_formula_sum             'Sn'
_chemical_formula_weight          118.690
_chemical_melting_point           ?
_chemical_compound_source         ? 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
SN     0.62250 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Tetragonal
_symmetry_space_group_name_H-M       'I 41/a m d'
_symmetry_space_group_name_Hall      '-I 4bd 2'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y+1/4,x+3/4,z+1/4'
'-x+1/2,-y,z+1/2'
'y+1/4,-x+1/4,z+3/4'
'-x,y,z'
'y+3/4,x+3/4,z+1/4'
'x+1/2,-y,z+1/2'
'-y+3/4,-x+1/4,z+3/4'
'-x,-y,-z'
'y+3/4,-x+1/4,-z+3/4'
'x+1/2,y,-z+1/2'
'-y+3/4,x+3/4,-z+1/4'
'x,-y,-z'
'-y+1/4,-x+1/4,-z+3/4'
'-x+1/2,y,-z+1/2'
'y+1/4,x+3/4,-z+1/4'
'x+1/2,y+1/2,z+1/2'
'-y+3/4,x+1/4,z+3/4'
'-x,-y+1/2,z'
'y+3/4,-x+3/4,z+1/4'
'-x+1/2,y+1/2,z+1/2'
'y+1/4,x+1/4,z+3/4'
'x,-y+1/2,z'
'-y+1/4,-x+3/4,z+1/4'
'-x+1/2,-y+1/2,-z+1/2'
'y+1/4,-x+3/4,-z+1/4'
'x,y+1/2,-z'
'-y+1/4,x+1/4,-z+3/4'
'x+1/2,-y+1/2,-z+1/2'
'-y+3/4,-x+3/4,-z+1/4'
'-x,y+1/2,-z'
'y+3/4,x+1/4,-z+3/4'
 
_cell_length_a                       5.8340(8)
_cell_length_b                       5.8340(8)
_cell_length_c                       3.1830(7)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    90.00000
_cell_volume                         108.33(3)
_cell_formula_units_Z                4
_cell_measurement_temperature        298

_cell_measurement_reflns_used        32
_cell_measurement_theta_max          81.9375
_cell_measurement_theta_min          1.375

_cell_special_details
; ?
;
# 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
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                 'vanadium can'
_pd_spec_mount_mode               transmission
_pd_spec_shape                    cylinder
_pd_char_particle_morphology      powder
_pd_char_colour                   grey

# The following three fields describe the preparation of the specimen.
# 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              1273
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# 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
; 
'Echidna (high resolution powder diffractometer), Bragg Institute,
ANSTO (Australia)'
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_pd_calc_method                       'Rietveld Refinement'
_diffrn_ambient_temperature            298
_diffrn_source                        'nuclear reactor' 
_diffrn_radiation_type                'neutron' 
_diffrn_radiation_wavelength          1.62150
_diffrn_source_type      
'Echidna (high resolution neutron powder diffractometer)' 
_diffrn_radiation_monochromator      'Ge 335'
_diffrn_measurement_device_type      local
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ? # Not in version 2.0.1
_diffrn_detector                     ?
_diffrn_detector_type                '128 linear position sensitive detectors'
_pd_meas_scan_method                 fixed

_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         0
_pd_meas_2theta_range_min         2.75000
_pd_meas_2theta_range_max         163.87500
_pd_meas_2theta_range_inc         0.125000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; ?
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      ?
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.2552
_pd_proc_ls_prof_wR_factor               4.2566
_pd_proc_ls_prof_wR_expected             2.7554
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                9.4908
_pd_proc_ls_prof_cwR_factor               9.9249
_pd_proc_ls_prof_cwR_expected             6.4247
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.3865
_pd_proc_ls_prof_echi2                2.3865
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 9.1564
_refine_ls_number_reflns                    32
_refine_ls_number_parameters                44
_refine_ls_number_restraints                 0

_refine_ls_shift/su_max                0.0545

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all        1.5
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                2.5904
_pd_proc_2theta_range_max              163.7155
_pd_proc_2theta_range_inc              0.125000
_pd_proc_wavelength                    1.621500
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Sn1  0.00000  0.25000  0.87500  0.00000  1.00000 Uiso Sn    
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
_geom_special_details                ?
 
loop_
    _geom_bond_atom_site_label_1  
    _geom_bond_atom_site_label_2  
    _geom_bond_site_symmetry_1    
    _geom_bond_site_symmetry_2    
    _geom_bond_distance           
    _geom_bond_publ_flag          
    ?   ?   ?   ?   ?   ?
 
loop_
    _geom_contact_atom_site_label_1 
    _geom_contact_atom_site_label_2 
    _geom_contact_distance          
    _geom_contact_site_symmetry_1   
    _geom_contact_site_symmetry_2   
    _geom_contact_publ_flag         
    ?   ?   ?   ?   ?   ?
 
loop_
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle_site_symmetry_1   
_geom_angle_site_symmetry_2   
_geom_angle_site_symmetry_3   
_geom_angle                   
_geom_angle_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?
 
loop_
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion_site_symmetry_1   
_geom_torsion_site_symmetry_2   
_geom_torsion_site_symmetry_3   
_geom_torsion_site_symmetry_4   
_geom_torsion                   
_geom_torsion_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?   ?   ?
 
loop_
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_site_symmetry_D   
_geom_hbond_site_symmetry_H   
_geom_hbond_site_symmetry_A   
_geom_hbond_distance_DH       
_geom_hbond_distance_HA       
_geom_hbond_distance_DA       
_geom_hbond_angle_DHA         
_geom_hbond_publ_flag         
?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?
 
#=============================================================================
 
#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================
 
# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
