##############################################################################
###      FullProf-generated CIF output file  (version: December 2016)      ###
###      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            ?  # 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
 
 
# 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
; ' YAG highres'
;
_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
; ?
;
 
#=============================================================================
 
#=============================================================================
# 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_nuclear 
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          'Bi6 Fe4.20 O18 Sc1.80'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'Bi6 Fe4.20 O18 Sc1.80'
_chemical_formula_weight          1857.38 
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
BI     0.85320 V.F._Sears_Neutron_News_3_26_(1992)
FE     0.94500 V.F._Sears_Neutron_News_3_26_(1992)
SC     1.22900 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       'R 3 c'
_symmetry_space_group_name_Hall      'R 3 -2"c'
 
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+1/2'
'-x+y,y,z+1/2'
'x,x-y,z+1/2'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-y+2/3,-x+1/3,z+5/6'
'-x+y+2/3,y+1/3,z+5/6'
'x+2/3,x-y+1/3,z+5/6'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-y+1/3,-x+2/3,z+1/6'
'-x+y+1/3,y+2/3,z+1/6'
'x+1/3,x-y+2/3,z+1/6'
 
_cell_length_a                       5.62949(10)
_cell_length_b                       5.62949(10)
_cell_length_c                       14.0273(4)
_cell_angle_alpha                    90.0000
_cell_angle_beta                     90.0000
_cell_angle_gamma                    120.000
_cell_volume                         384.983(15)
_cell_formula_units_Z                1
_cell_measurement_temperature        5
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            8.012
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     217.2

# 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.
; ?
;
_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   brown       # use ICDD colour descriptions
 
# 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              ?
 
# 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
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          5
_diffrn_source           'spallation source'
_diffrn_source_target     ?  # Put here the type of target 
_diffrn_radiation_type   'TOF Neutron Diffraction' 
_diffrn_source_type       ?  # Put here the diffractometer and site 
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      'WISH beamline, ISIS'
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ? 
_diffrn_detector                     ?
_diffrn_detector_type                ? # make or model of detector
_pd_meas_scan_method      'tof'   # options are 'step', 'cont',
                              # 'tof', 'fixed' or
                              # 'disp' (= dispersive)
_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         4122
_pd_meas_2theta_range_min         7463.46338
_pd_meas_2theta_range_max         109083.48438
_pd_meas_2theta_range_inc         25.158762
 
# The following three items are used for time-of-flight measurements only.
 
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/detc          ?
_pd_meas_2theta_fixed             121.6600
 
#=============================================================================
 
# 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                5.5202
_pd_proc_ls_prof_wR_factor               5.4059
_pd_proc_ls_prof_wR_expected             1.5726
 
#  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               15.3259
_pd_proc_ls_prof_cwR_factor               8.9057
_pd_proc_ls_prof_cwR_expected             2.5908
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                11.8161
_pd_proc_ls_prof_echi2               14.8219
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 4.0960
_refine_ls_number_reflns                   556
_refine_ls_number_parameters                43
_refine_ls_number_restraints                 0
 
_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
    _atom_site_type_symbol
 Bi1  0.00000  0.00000  0.27906(19)  0.0178(10)  1.00000 Uiso Bi    
 Fe1  0.00000  0.00000  0.00000  0.0197(9)  0.70000 Uiso Fe    
 Sc1  0.00000  0.00000  0.00000  0.0197(9)  0.30000 Uiso Sc    
 O1  0.6466(5)  0.8915(5)  0.0646(3)  0.0155(8)  1.00001 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_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Bi1 Fe1 . 4_555 3.099(3) ?
  Bi1 Sc1 . 4_555 3.099(3) ?
  Bi1 O1 . 7_445 2.294(4) ?
  Bi1 O1 . 8_555 2.294(5) ?
  Bi1 O1 . 9_455 2.294(4) ?
  Bi1 O1 . 16_655 2.523(3) ?
  Bi1 O1 . 17_435 2.523(3) ?
  Bi1 O1 . 18_455 2.523(4) ?
  Fe1 Sc1 . . 0 ?
  Fe1 O1 . 1_445 1.984(3) ?
  Fe1 O1 . 2_655 1.984(4) ?
  Fe1 O1 . 3_565 1.984(3) ?
  Fe1 O1 . 10_554 2.128(3) ?
  Fe1 O1 . 11_444 2.128(4) ?
  Fe1 O1 . 12_454 2.128(4) ?
  Sc1 O1 . 1_445 1.984(3) ?
  Sc1 O1 . 2_655 1.984(4) ?
  Sc1 O1 . 3_565 1.984(3) ?
  Sc1 O1 . 10_554 2.128(3) ?
  Sc1 O1 . 11_444 2.128(4) ?
  Sc1 O1 . 12_454 2.128(4) ?
  O1 O1 . 2_665 2.728(4) ?
  O1 O1 . 2_765 3.057(5) ?
  O1 O1 . 3_565 2.728(3) ?
  O1 O1 . 3_675 3.057(4) ?
  O1 O1 . 10_664 2.855(6) ?
  O1 O1 . 16_665 2.855(6) ?
  O1 O1 . 11_554 2.900(5) ?
  O1 O1 . 17_545 2.900(5) ?

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
  Fe1 Bi1 Sc1 4_555 . 4_555 0.0(5) ?
  Fe1 Bi1 O1 4_555 . 7_445 43.36(9) ?
  Fe1 Bi1 O1 4_555 . 8_555 43.36(11) ?
  Fe1 Bi1 O1 4_555 . 9_455 43.36(10) ?
  Fe1 Bi1 O1 4_555 . 16_655 105.41(11) ?
  Fe1 Bi1 O1 4_555 . 17_435 105.41(11) ?
  Fe1 Bi1 O1 4_555 . 18_455 105.41(11) ?
  Sc1 Bi1 O1 4_555 . 7_445 43.36(9) ?
  Sc1 Bi1 O1 4_555 . 8_555 43.36(11) ?
  Sc1 Bi1 O1 4_555 . 9_455 43.36(10) ?
  Sc1 Bi1 O1 4_555 . 16_655 105.41(11) ?
  Sc1 Bi1 O1 4_555 . 17_435 105.41(11) ?
  Sc1 Bi1 O1 4_555 . 18_455 105.41(11) ?
  O1 Bi1 O1 7_445 . 8_555 72.97(14) ?
  O1 Bi1 O1 7_445 . 9_455 72.97(13) ?
  O1 Bi1 O1 7_445 . 16_655 72.53(12) ?
  O1 Bi1 O1 7_445 . 17_435 145.28(15) ?
  O1 Bi1 O1 7_445 . 18_455 93.31(11) ?
  O1 Bi1 O1 8_555 . 9_455 72.97(16) ?
  O1 Bi1 O1 8_555 . 16_655 145.28(15) ?
  O1 Bi1 O1 8_555 . 17_435 93.31(12) ?
  O1 Bi1 O1 8_555 . 18_455 72.53(14) ?
  O1 Bi1 O1 9_455 . 16_655 93.31(14) ?
  O1 Bi1 O1 9_455 . 17_435 72.53(12) ?
  O1 Bi1 O1 9_455 . 18_455 145.28(17) ?
  O1 Bi1 O1 16_655 . 17_435 113.21(13) ?
  O1 Bi1 O1 16_655 . 18_455 113.21(11) ?
  O1 Bi1 O1 17_435 . 18_455 113.21(12) ?
  Bi1 Fe1 Sc1 4_554 . . 0 ?
  Bi1 Fe1 O1 4_554 . 1_445 117.17(11) ?
  Bi1 Fe1 O1 4_554 . 2_655 117.17(12) ?
  Bi1 Fe1 O1 4_554 . 3_565 117.17(11) ?
  Bi1 Fe1 O1 4_554 . 10_554 47.72(9) ?
  Bi1 Fe1 O1 4_554 . 11_444 47.72(11) ?
  Bi1 Fe1 O1 4_554 . 12_454 47.72(10) ?
  Sc1 Fe1 O1 . . 1_445 0 ?
  Sc1 Fe1 O1 . . 2_655 0 ?
  Sc1 Fe1 O1 . . 3_565 0 ?
  Sc1 Fe1 O1 . . 10_554 0 ?
  Sc1 Fe1 O1 . . 11_444 0 ?
  Sc1 Fe1 O1 . . 12_454 0 ?
  O1 Fe1 O1 1_445 . 2_655 100.79(14) ?
  O1 Fe1 O1 1_445 . 3_565 100.79(15) ?
  O1 Fe1 O1 1_445 . 10_554 87.87(13) ?
  O1 Fe1 O1 1_445 . 11_444 89.63(15) ?
  O1 Fe1 O1 1_445 . 12_454 164.85(15) ?
  O1 Fe1 O1 2_655 . 3_565 100.79(15) ?
  O1 Fe1 O1 2_655 . 10_554 89.63(14) ?
  O1 Fe1 O1 2_655 . 11_444 164.85(17) ?
  O1 Fe1 O1 2_655 . 12_454 87.87(15) ?
  O1 Fe1 O1 3_565 . 10_554 164.85(15) ?
  O1 Fe1 O1 3_565 . 11_444 87.87(14) ?
  O1 Fe1 O1 3_565 . 12_454 89.63(15) ?
  O1 Fe1 O1 10_554 . 11_444 79.70(13) ?
  O1 Fe1 O1 10_554 . 12_454 79.70(12) ?
  O1 Fe1 O1 11_444 . 12_454 79.70(16) ?
  Bi1 Sc1 Fe1 4_554 . . 0 ?
  Bi1 Sc1 O1 4_554 . 1_445 117.17(11) ?
  Bi1 Sc1 O1 4_554 . 2_655 117.17(12) ?
  Bi1 Sc1 O1 4_554 . 3_565 117.17(11) ?
  Bi1 Sc1 O1 4_554 . 10_554 47.72(9) ?
  Bi1 Sc1 O1 4_554 . 11_444 47.72(11) ?
  Bi1 Sc1 O1 4_554 . 12_454 47.72(10) ?
  Fe1 Sc1 O1 . . 1_445 0 ?
  Fe1 Sc1 O1 . . 2_655 0 ?
  Fe1 Sc1 O1 . . 3_565 0 ?
  Fe1 Sc1 O1 . . 10_554 0 ?
  Fe1 Sc1 O1 . . 11_444 0 ?
  Fe1 Sc1 O1 . . 12_454 0 ?
  O1 Sc1 O1 1_445 . 2_655 100.79(14) ?
  O1 Sc1 O1 1_445 . 3_565 100.79(15) ?
  O1 Sc1 O1 1_445 . 10_554 87.87(13) ?
  O1 Sc1 O1 1_445 . 11_444 89.63(15) ?
  O1 Sc1 O1 1_445 . 12_454 164.85(15) ?
  O1 Sc1 O1 2_655 . 3_565 100.79(15) ?
  O1 Sc1 O1 2_655 . 10_554 89.63(14) ?
  O1 Sc1 O1 2_655 . 11_444 164.85(17) ?
  O1 Sc1 O1 2_655 . 12_454 87.87(15) ?
  O1 Sc1 O1 3_565 . 10_554 164.85(15) ?
  O1 Sc1 O1 3_565 . 11_444 87.87(14) ?
  O1 Sc1 O1 3_565 . 12_454 89.63(15) ?
  O1 Sc1 O1 10_554 . 11_444 79.70(13) ?
  O1 Sc1 O1 10_554 . 12_454 79.70(12) ?
  O1 Sc1 O1 11_444 . 12_454 79.70(16) ?
  Bi1 O1 Bi1 13_554 . 10_564 112.35(15) ?
  Bi1 O1 Fe1 13_554 . 1_665 102.34(18) ?
  Bi1 O1 Fe1 13_554 . 16_555 88.91(9) ?
  Bi1 O1 Sc1 13_554 . 1_665 102.34(18) ?
  Bi1 O1 Sc1 13_554 . 16_555 88.91(9) ?
  Bi1 O1 O1 13_554 . 2_665 53.51(11) ?
  Bi1 O1 O1 13_554 . 2_765 112.16(15) ?
  Bi1 O1 O1 13_554 . 3_565 53.51(11) ?
  Bi1 O1 O1 13_554 . 3_675 133.27(18) ?
  Bi1 O1 O1 13_554 . 10_664 57.46(11) ?
  Bi1 O1 O1 13_554 . 16_665 116.02(13) ?
  Bi1 O1 O1 13_554 . 11_554 77.05(14) ?
  Bi1 O1 O1 13_554 . 17_545 114.35(11) ?
  Bi1 O1 Fe1 10_564 . 1_665 105.91(9) ?
  Bi1 O1 Fe1 10_564 . 16_555 91.31(14) ?
  Bi1 O1 Sc1 10_564 . 1_665 105.91(9) ?
  Bi1 O1 Sc1 10_564 . 16_555 91.31(14) ?
  Bi1 O1 O1 10_564 . 2_665 76.91(12) ?
  Bi1 O1 O1 10_564 . 2_765 128.54(11) ?
  Bi1 O1 O1 10_564 . 3_565 134.29(16) ?
  Bi1 O1 O1 10_564 . 3_675 70.99(9) ?
  Bi1 O1 O1 10_564 . 10_664 136.05(16) ?
  Bi1 O1 O1 10_564 . 16_665 50.01(10) ?
  Bi1 O1 O1 10_564 . 11_554 79.71(12) ?
  Bi1 O1 O1 10_564 . 17_545 110.46(17) ?
  Fe1 O1 Fe1 1_665 . 16_555 153.6(2) ?
  Fe1 O1 Sc1 1_665 . 1_665 0.0(5) ?
  Fe1 O1 Sc1 1_665 . 16_555 153.6(2) ?
  Fe1 O1 O1 1_665 . 2_665 152.6(2) ?
  Fe1 O1 O1 1_665 . 2_765 39.61(9) ?
  Fe1 O1 O1 1_665 . 3_565 119.26(17) ?
  Fe1 O1 O1 1_665 . 3_675 39.61(9) ?
  Fe1 O1 O1 1_665 . 10_664 48.15(10) ?
  Fe1 O1 O1 1_665 . 16_665 139.96(14) ?
  Fe1 O1 O1 1_665 . 11_554 47.20(11) ?
  Fe1 O1 O1 1_665 . 17_545 110.83(17) ?
  Fe1 O1 Sc1 16_555 . 1_665 153.6(2) ?
  Fe1 O1 Sc1 16_555 . 16_555 0.0(5) ?
  Fe1 O1 O1 16_555 . 2_665 50.15(10) ?
  Fe1 O1 O1 16_555 . 2_765 113.99(16) ?
  Fe1 O1 O1 16_555 . 3_565 50.15(10) ?
  Fe1 O1 O1 16_555 . 3_675 137.62(18) ?
  Fe1 O1 O1 16_555 . 10_664 127.78(11) ?
  Fe1 O1 O1 16_555 . 16_665 43.98(9) ?
  Fe1 O1 O1 16_555 . 11_554 158.77(18) ?
  Fe1 O1 O1 16_555 . 17_545 43.16(11) ?
  Sc1 O1 Sc1 1_665 . 16_555 153.6(2) ?
  Sc1 O1 O1 1_665 . 2_665 152.6(2) ?
  Sc1 O1 O1 1_665 . 2_765 39.61(9) ?
  Sc1 O1 O1 1_665 . 3_565 119.26(17) ?
  Sc1 O1 O1 1_665 . 3_675 39.61(9) ?
  Sc1 O1 O1 1_665 . 10_664 48.15(10) ?
  Sc1 O1 O1 1_665 . 16_665 139.96(14) ?
  Sc1 O1 O1 1_665 . 11_554 47.20(11) ?
  Sc1 O1 O1 1_665 . 17_545 110.83(17) ?
  Sc1 O1 O1 16_555 . 2_665 50.15(10) ?
  Sc1 O1 O1 16_555 . 2_765 113.99(16) ?
  Sc1 O1 O1 16_555 . 3_565 50.15(10) ?
  Sc1 O1 O1 16_555 . 3_675 137.62(18) ?
  Sc1 O1 O1 16_555 . 10_664 127.78(11) ?
  Sc1 O1 O1 16_555 . 16_665 43.98(9) ?
  Sc1 O1 O1 16_555 . 11_554 158.77(18) ?
  Sc1 O1 O1 16_555 . 17_545 43.16(11) ?
  O1 O1 O1 2_665 . 2_765 153.33(14) ?
  O1 O1 O1 2_665 . 3_565 60.00(13) ?
  O1 O1 O1 2_665 . 3_675 146.67(16) ?
  O1 O1 O1 2_665 . 10_664 110.88(15) ?
  O1 O1 O1 2_665 . 16_665 62.55(13) ?
  O1 O1 O1 2_665 . 11_554 108.76(17) ?
  O1 O1 O1 2_665 . 17_545 92.78(15) ?
  O1 O1 O1 2_765 . 3_565 93.33(14) ?
  O1 O1 O1 2_765 . 3_675 60.00(11) ?
  O1 O1 O1 2_765 . 10_664 58.64(12) ?
  O1 O1 O1 2_765 . 16_665 124.44(17) ?
  O1 O1 O1 2_765 . 11_554 86.31(14) ?
  O1 O1 O1 2_765 . 17_545 72.06(14) ?
  O1 O1 O1 3_565 . 3_675 153.33(18) ?
  O1 O1 O1 3_565 . 10_664 77.78(13) ?
  O1 O1 O1 3_565 . 16_665 93.78(14) ?
  O1 O1 O1 3_565 . 11_554 126.24(18) ?
  O1 O1 O1 3_565 . 17_545 60.88(12) ?
  O1 O1 O1 3_675 . 10_664 87.11(12) ?
  O1 O1 O1 3_675 . 16_665 101.37(13) ?
  O1 O1 O1 3_675 . 11_554 57.20(11) ?
  O1 O1 O1 3_675 . 17_545 106.48(15) ?
  O1 O1 O1 10_664 . 16_665 171.38(10) ?
  O1 O1 O1 10_664 . 11_554 56.57(12) ?
  O1 O1 O1 10_664 . 17_545 112.16(15) ?
  O1 O1 O1 16_665 . 11_554 129.66(14) ?
  O1 O1 O1 16_665 . 17_545 64.17(14) ?
  O1 O1 O1 11_554 . 17_545 158.00(17) ?

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.                                                 
#=============================================================================
