##############################################################################
###      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_Y5Al3O12 
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          'Bi2 O6 Sc2'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'Bi2 O6 Sc2'
_chemical_formula_weight          603.8
_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)
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                Orthorhombic
_symmetry_space_group_name_H-M       'P n m a'
_symmetry_space_group_name_Hall      '-P 2ac 2n'
 
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x+1/2,-y,z+1/2
 3   -x,y+1/2,-z
 4   x+1/2,-y+1/2,-z+1/2
 5   -x,-y,-z
 6   x+1/2,y,-z+1/2
 7   x,-y+1/2,z
 8   -x+1/2,y+1/2,z+1/2
 
_cell_length_a                       11.6770(4)
_cell_length_b                       16.1630(2)
_cell_length_c                       5.82445(18)
_cell_angle_alpha                    90.0000
_cell_angle_beta                     90.0000
_cell_angle_gamma                    90.0000
_cell_volume                         1099.28(5)
_cell_formula_units_Z                8
_cell_measurement_temperature        300
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            7.298
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     608.8

# 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                   yellow       # 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          300
_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         7267.56836
_pd_meas_2theta_range_max         103417.67188
_pd_meas_2theta_range_inc         23.353529
 
# 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             152.8270
 
#=============================================================================
 
# 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                5.7735
_pd_proc_ls_prof_wR_factor               6.4403
_pd_proc_ls_prof_wR_expected             1.0927
 
#  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               12.6842
_pd_proc_ls_prof_cwR_factor              10.6874
_pd_proc_ls_prof_cwR_expected             1.8134
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                34.7359
_pd_proc_ls_prof_echi2               35.1638
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.7283
_refine_ls_number_reflns                  4751
_refine_ls_number_parameters                72
_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  0.8649(9) -0.0003(7)  0.3082(13)  0.0209(12)  1.00000 Uiso Bi    
 Bi2  0.8720(11)  0.25000  0.3295(19)  0.0209(12)  1.00000 Uiso Bi    
 Bi3  0.6118(13)  0.25000  0.691(2)  0.0209(12)  1.00000 Uiso Bi    
 Sc1  0.8789(9)  0.8779(6)  0.7518(8)  0.0241(9)  1.00000 Uiso Sc    
 Sc2  0.8716(9)  0.3733(5)  0.7455(7)  0.0241(9)  1.00000 Uiso Sc    
 O1 -0.0102(14)  0.8560(6)  0.0344(16)  0.0151(11)  1.00000 Uiso O     
 O2  0.5203(14)  0.8478(7) -0.0409(16)  0.0151(11)  1.00000 Uiso O     
 O3  0.2525(12)  0.9071(5)  0.506(3)  0.0151(11)  1.00000 Uiso O     
 O4  0.2354(13)  0.4033(6)  0.513(3)  0.0151(11)  1.00000 Uiso O     
 O5  0.9201(12)  0.0074(8)  0.7089(17)  0.0151(11)  1.00000 Uiso O     
 O6  0.8241(19)  0.25000  0.677(3)  0.0151(11)  1.00000 Uiso O     
 O7  0.674(2)  0.25000  0.306(2)  0.0151(11)  1.00000 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 O2 . 2_665 2.940(16) ?
  Bi1 O3 . 5_666 2.306(16) ?
  Bi1 O3 . 6_545 2.704(17) ?
  Bi1 O4 . 3_646 2.210(17) ?
  Bi1 O4 . 4_555 2.871(18) ?
  Bi1 O5 . . 2.424(13) ?
  Bi1 O5 . 5_756 2.515(18) ?
  Bi2 O2 . 2_665 2.156(16) ?
  Bi2 O2 . 8_645 2.156(16) ?
  Bi2 O3 . 3_646 3.079(13) ?
  Bi2 O3 . 5_666 3.079(13) ?
  Bi2 O6 . . 2.10(2) ?
  Bi2 O7 . . 2.32(3) ?
  Bi3 O1 . 2_565 2.275(15) ?
  Bi3 O1 . 8_545 2.275(15) ?
  Bi3 O2 . 3_646 3.005(16) ?
  Bi3 O2 . 5_666 3.005(16) ?
  Bi3 O6 . . 2.48(3) ?
  Bi3 O7 . . 2.357(18) ?
  Sc1 O1 . 1_656 2.124(15) ?
  Sc1 O2 . 6_555 2.115(17) ?
  Sc1 O3 . 6_556 2.096(18) ?
  Sc1 O4 . 3_656 2.081(18) ?
  Sc1 O5 . 1_565 2.162(16) ?
  Sc1 O7 . 2_665 2.181(12) ?
  Sc2 O1 . 3_646 2.083(16) ?
  Sc2 O2 . 8_645 2.132(14) ?
  Sc2 O3 . 3_646 2.132(17) ?
  Sc2 O4 . 6_556 2.178(18) ?
  Sc2 O5 . 7_555 2.021(15) ?
  Sc2 O6 . . 2.107(11) ?
  O1 O2 . 6_454 2.899(13) ?
  O1 O2 . 6_455 2.974(13) ?
  O1 O3 . 6_455 2.90(2) ?
  O1 O5 . 5_666 2.867(16) ?
  O1 O7 . 2_564 2.89(2) ?
  O2 O3 . 6_555 2.88(2) ?
  O2 O5 . 2_664 2.842(17) ?
  O2 O5 . 6_465 2.997(18) ?
  O2 O6 . 2_664 2.72(2) ?
  O3 O4 . 7_565 3.071(13) ?
  O3 O4 . 8_554 2.88(2) ?
  O3 O4 . 8_555 2.96(2) ?
  O3 O5 . 5_666 2.746(19) ?
  O3 O5 . 6_466 3.036(19) ?
  O3 O6 . 3_656 2.895(14) ?
  O3 O7 . 3_656 2.895(13) ?
  O4 O5 . 3_656 2.793(19) ?
  O4 O5 . 4_456 3.06(2) ?
  O5 O5 . 5_756 3.076(16) ?
  O6 O7 . . 2.78(3) ?

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
  O2 Bi1 O3 2_665 . 5_666 65.4(5) ?
  O2 Bi1 O3 2_665 . 6_545 152.6(5) ?
  O2 Bi1 O4 2_665 . 3_646 133.8(6) ?
  O2 Bi1 O4 2_665 . 4_555 88.7(5) ?
  O2 Bi1 O5 2_665 . . 63.1(4) ?
  O2 Bi1 O5 2_665 . 5_756 66.1(5) ?
  O3 Bi1 O3 5_666 . 6_545 113.0(6) ?
  O3 Bi1 O4 5_666 . 3_646 85.7(6) ?
  O3 Bi1 O4 5_666 . 4_555 68.7(6) ?
  O3 Bi1 O5 5_666 . . 70.9(6) ?
  O3 Bi1 O5 5_666 . 5_756 129.9(6) ?
  O3 Bi1 O4 6_545 . 3_646 70.8(6) ?
  O3 Bi1 O4 6_545 . 4_555 66.8(4) ?
  O3 Bi1 O5 6_545 . . 144.0(6) ?
  O3 Bi1 O5 6_545 . 5_756 115.6(5) ?
  O4 Bi1 O4 3_646 . 4_555 114.4(6) ?
  O4 Bi1 O5 3_646 . . 73.9(6) ?
  O4 Bi1 O5 3_646 . 5_756 121.0(6) ?
  O4 Bi1 O5 4_555 . . 137.7(6) ?
  O4 Bi1 O5 4_555 . 5_756 121.7(5) ?
  O5 Bi1 O5 . . 5_756 77.0(5) ?
  O2 Bi2 O2 2_665 . 8_645 94.3(7) ?
  O2 Bi2 O3 2_665 . 3_646 140.4(6) ?
  O2 Bi2 O3 2_665 . 5_666 64.0(5) ?
  O2 Bi2 O6 2_665 . . 79.5(6) ?
  O2 Bi2 O7 2_665 . . 127.1(5) ?
  O2 Bi2 O3 8_645 . 3_646 64.0(5) ?
  O2 Bi2 O3 8_645 . 5_666 140.4(6) ?
  O2 Bi2 O6 8_645 . . 79.5(6) ?
  O2 Bi2 O7 8_645 . . 127.1(5) ?
  O3 Bi2 O3 3_646 . 5_666 111.1(5) ?
  O3 Bi2 O6 3_646 . . 64.8(4) ?
  O3 Bi2 O7 3_646 . . 63.1(4) ?
  O3 Bi2 O6 5_666 . . 64.8(4) ?
  O3 Bi2 O7 5_666 . . 63.1(4) ?
  O6 Bi2 O7 . . . 77.9(8) ?
  O1 Bi3 O1 2_565 . 8_545 97.7(7) ?
  O1 Bi3 O2 2_565 . 3_646 113.6(7) ?
  O1 Bi3 O2 2_565 . 5_666 66.9(4) ?
  O1 Bi3 O6 2_565 . . 120.5(6) ?
  O1 Bi3 O7 2_565 . . 77.2(5) ?
  O1 Bi3 O2 8_545 . 3_646 66.9(4) ?
  O1 Bi3 O2 8_545 . 5_666 113.6(7) ?
  O1 Bi3 O6 8_545 . . 120.5(6) ?
  O1 Bi3 O7 8_545 . . 77.2(5) ?
  O2 Bi3 O2 3_646 . 5_666 63.5(4) ?
  O2 Bi3 O6 3_646 . . 122.4(6) ?
  O2 Bi3 O7 3_646 . . 143.4(4) ?
  O2 Bi3 O6 5_666 . . 122.4(6) ?
  O2 Bi3 O7 5_666 . . 143.4(4) ?
  O6 Bi3 O7 . . . 70.2(8) ?
  O1 Sc1 O2 1_656 . 6_555 86.3(6) ?
  O1 Sc1 O3 1_656 . 6_556 86.9(6) ?
  O1 Sc1 O4 1_656 . 3_656 176.8(7) ?
  O1 Sc1 O5 1_656 . 1_565 96.6(6) ?
  O1 Sc1 O7 1_656 . 2_665 84.4(6) ?
  O2 Sc1 O3 6_555 . 6_556 173.1(7) ?
  O2 Sc1 O4 6_555 . 3_656 96.6(6) ?
  O2 Sc1 O5 6_555 . 1_565 89.0(6) ?
  O2 Sc1 O7 6_555 . 2_665 95.0(7) ?
  O3 Sc1 O4 6_556 . 3_656 90.2(7) ?
  O3 Sc1 O5 6_556 . 1_565 90.9(5) ?
  O3 Sc1 O7 6_556 . 2_665 85.2(6) ?
  O4 Sc1 O5 3_656 . 1_565 82.3(5) ?
  O4 Sc1 O7 3_656 . 2_665 96.5(7) ?
  O5 Sc1 O7 1_565 . 2_665 176.0(8) ?
  O1 Sc2 O2 3_646 . 8_645 89.7(6) ?
  O1 Sc2 O3 3_646 . 3_646 170.2(6) ?
  O1 Sc2 O4 3_646 . 6_556 101.5(6) ?
  O1 Sc2 O5 3_646 . 7_555 88.6(6) ?
  O1 Sc2 O6 3_646 . . 101.2(7) ?
  O2 Sc2 O3 8_645 . 3_646 85.1(6) ?
  O2 Sc2 O4 8_645 . 6_556 168.7(7) ?
  O2 Sc2 O5 8_645 . 7_555 86.3(5) ?
  O2 Sc2 O6 8_645 . . 79.9(7) ?
  O3 Sc2 O4 3_646 . 6_556 83.7(7) ?
  O3 Sc2 O5 3_646 . 7_555 82.7(5) ?
  O3 Sc2 O6 3_646 . . 86.2(6) ?
  O4 Sc2 O5 6_556 . 7_555 93.5(5) ?
  O4 Sc2 O6 6_556 . . 98.1(7) ?
  O5 Sc2 O6 7_555 . . 163.0(6) ?
  Bi3 O1 Sc1 2_564 . 1_454 96.8(7) ?
  Bi3 O1 Sc2 2_564 . 3_656 105.0(6) ?
  Bi3 O1 O2 2_564 . 6_454 115.3(5) ?
  Bi3 O1 O2 2_564 . 6_455 68.4(5) ?
  Bi3 O1 O3 2_564 . 6_455 75.5(6) ?
  Bi3 O1 O5 2_564 . 5_666 124.2(5) ?
  Bi3 O1 O7 2_564 . 2_564 52.7(5) ?
  Sc1 O1 Sc2 1_454 . 3_656 158.1(7) ?
  Sc1 O1 O2 1_454 . 6_454 46.7(4) ?
  Sc1 O1 O2 1_454 . 6_455 148.1(8) ?
  Sc1 O1 O3 1_454 . 6_455 46.2(5) ?
  Sc1 O1 O5 1_454 . 5_666 120.0(5) ?
  Sc1 O1 O7 1_454 . 2_564 48.6(4) ?
  Sc2 O1 O2 3_656 . 6_454 121.4(7) ?
  Sc2 O1 O2 3_656 . 6_455 45.8(4) ?
  Sc2 O1 O3 3_656 . 6_455 138.9(6) ?
  Sc2 O1 O5 3_656 . 5_666 44.8(4) ?
  Sc2 O1 O7 3_656 . 2_564 151.2(6) ?
  O2 O1 O2 6_454 . 6_455 165.1(7) ?
  O2 O1 O3 6_454 . 6_455 92.9(6) ?
  O2 O1 O5 6_454 . 5_666 120.5(5) ?
  O2 O1 O7 6_454 . 2_564 66.3(5) ?
  O2 O1 O3 6_455 . 6_455 102.0(6) ?
  O2 O1 O5 6_455 . 5_666 58.2(4) ?
  O2 O1 O7 6_455 . 2_564 120.6(5) ?
  O3 O1 O5 6_455 . 5_666 100.0(5) ?
  O3 O1 O7 6_455 . 2_564 60.0(5) ?
  O5 O1 O7 5_666 . 2_564 159.9(7) ?
  Bi1 O2 Bi2 2_664 . 2_664 104.1(6) ?
  Bi1 O2 Bi3 2_664 . 3_656 151.4(4) ?
  Bi1 O2 Sc1 2_664 . 6_455 89.4(5) ?
  Bi1 O2 Sc2 2_664 . 8_654 78.6(5) ?
  Bi1 O2 O1 2_664 . 6_554 73.8(4) ?
  Bi1 O2 O1 2_664 . 6_555 108.3(4) ?
  Bi1 O2 O3 2_664 . 6_555 46.7(4) ?
  Bi1 O2 O5 2_664 . 2_664 49.5(3) ?
  Bi1 O2 O5 2_664 . 6_465 50.1(4) ?
  Bi1 O2 O6 2_664 . 2_664 108.8(7) ?
  Bi2 O2 Bi3 2_664 . 3_656 98.7(5) ?
  Bi2 O2 Sc1 2_664 . 6_455 114.9(6) ?
  Bi2 O2 Sc2 2_664 . 8_654 94.0(7) ?
  Bi2 O2 O1 2_664 . 6_554 76.0(5) ?
  Bi2 O2 O1 2_664 . 6_555 116.7(6) ?
  Bi2 O2 O3 2_664 . 6_555 73.7(6) ?
  Bi2 O2 O5 2_664 . 2_664 129.8(8) ?
  Bi2 O2 O5 2_664 . 6_465 138.1(5) ?
  Bi2 O2 O6 2_664 . 2_664 49.3(5) ?
  Bi3 O2 Sc1 3_656 . 6_455 96.6(7) ?
  Bi3 O2 Sc2 3_656 . 8_654 82.8(4) ?
  Bi3 O2 O1 3_656 . 6_554 129.3(6) ?
  Bi3 O2 O1 3_656 . 6_555 44.7(3) ?
  Bi3 O2 O3 3_656 . 6_555 127.6(6) ?
  Bi3 O2 O5 3_656 . 2_664 102.2(4) ?
  Bi3 O2 O5 3_656 . 6_465 118.3(6) ?
  Bi3 O2 O6 3_656 . 2_664 73.8(5) ?
  Sc1 O2 Sc2 6_455 . 8_654 150.7(7) ?
  Sc1 O2 O1 6_455 . 6_554 47.0(4) ?
  Sc1 O2 O1 6_455 . 6_555 118.2(7) ?
  Sc1 O2 O3 6_455 . 6_555 134.3(6) ?
  Sc1 O2 O5 6_455 . 2_664 107.4(6) ?
  Sc1 O2 O5 6_455 . 6_465 46.2(4) ?
  Sc1 O2 O6 6_455 . 2_664 157.7(7) ?
  Sc2 O2 O1 8_654 . 6_554 147.1(8) ?
  Sc2 O2 O1 8_654 . 6_555 44.5(4) ?
  Sc2 O2 O3 8_654 . 6_555 47.5(5) ?
  Sc2 O2 O5 8_654 . 2_664 45.2(4) ?
  Sc2 O2 O5 8_654 . 6_465 108.7(5) ?
  Sc2 O2 O6 8_654 . 2_664 49.6(4) ?
  O1 O2 O1 6_554 . 6_555 165.1(7) ?
  O1 O2 O3 6_554 . 6_555 99.8(6) ?
  O1 O2 O5 6_554 . 2_664 120.0(5) ?
  O1 O2 O5 6_554 . 6_465 65.7(4) ?
  O1 O2 O6 6_554 . 2_664 124.8(6) ?
  O1 O2 O3 6_555 . 6_555 91.6(6) ?
  O1 O2 O5 6_555 . 2_664 59.0(4) ?
  O1 O2 O5 6_555 . 6_465 103.8(5) ?
  O1 O2 O6 6_555 . 2_664 69.1(5) ?
  O3 O2 O5 6_555 . 2_664 57.3(5) ?
  O3 O2 O5 6_555 . 6_465 96.0(5) ?
  O3 O2 O6 6_555 . 2_664 62.1(5) ?
  O5 O2 O5 2_664 . 6_465 63.5(4) ?
  O5 O2 O6 2_664 . 2_664 94.4(5) ?
  O5 O2 O6 6_465 . 2_664 155.9(6) ?
  Bi1 O3 Bi1 5_666 . 6_465 104.2(5) ?
  Bi1 O3 Bi2 5_666 . 3_656 96.4(6) ?
  Bi1 O3 Sc1 5_666 . 6_456 104.5(7) ?
  Bi1 O3 Sc2 5_666 . 3_656 94.9(6) ?
  Bi1 O3 O1 5_666 . 6_555 142.3(7) ?
  Bi1 O3 O2 5_666 . 6_455 68.0(5) ?
  Bi1 O3 O4 5_666 . 7_565 45.8(4) ?
  Bi1 O3 O4 5_666 . 8_554 120.8(6) ?
  Bi1 O3 O4 5_666 . 8_555 64.7(5) ?
  Bi1 O3 O5 5_666 . 5_666 56.6(4) ?
  Bi1 O3 O5 5_666 . 6_466 77.2(5) ?
  Bi1 O3 O6 5_666 . 3_656 124.2(7) ?
  Bi1 O3 O7 5_666 . 3_656 124.9(8) ?
  Bi1 O3 Bi2 6_465 . 3_656 153.7(6) ?
  Bi1 O3 Sc1 6_465 . 6_456 103.8(6) ?
  Bi1 O3 Sc2 6_465 . 3_656 90.4(6) ?
  Bi1 O3 O1 6_465 . 6_555 68.8(5) ?
  Bi1 O3 O2 6_465 . 6_455 133.5(7) ?
  Bi1 O3 O4 6_465 . 7_565 59.2(4) ?
  Bi1 O3 O4 6_465 . 8_554 46.5(4) ?
  Bi1 O3 O4 6_465 . 8_555 131.6(6) ?
  Bi1 O3 O5 6_465 . 5_666 76.7(5) ?
  Bi1 O3 O5 6_465 . 6_466 76.2(4) ?
  Bi1 O3 O6 6_465 . 3_656 112.7(7) ?
  Bi1 O3 O7 6_465 . 3_656 126.7(7) ?
  Bi2 O3 Sc1 3_656 . 6_456 86.4(5) ?
  Bi2 O3 Sc2 3_656 . 3_656 71.4(4) ?
  Bi2 O3 O1 3_656 . 6_555 104.0(4) ?
  Bi2 O3 O2 3_656 . 6_455 42.3(4) ?
  Bi2 O3 O4 3_656 . 7_565 142.0(6) ?
  Bi2 O3 O4 3_656 . 8_554 108.4(5) ?
  Bi2 O3 O4 3_656 . 8_555 72.2(5) ?
  Bi2 O3 O5 3_656 . 5_666 102.1(5) ?
  Bi2 O3 O5 3_656 . 6_466 125.1(6) ?
  Bi2 O3 O6 3_656 . 3_656 41.0(4) ?
  Bi2 O3 O7 3_656 . 3_656 45.5(5) ?
  Sc1 O3 Sc2 6_456 . 3_656 152.1(5) ?
  Sc1 O3 O1 6_456 . 6_555 47.0(4) ?
  Sc1 O3 O2 6_456 . 6_455 122.7(7) ?
  Sc1 O3 O4 6_456 . 7_565 105.2(6) ?
  Sc1 O3 O4 6_456 . 8_554 129.3(7) ?
  Sc1 O3 O4 6_456 . 8_555 44.7(5) ?
  Sc1 O3 O5 6_456 . 5_666 159.6(7) ?
  Sc1 O3 O5 6_456 . 6_466 45.4(4) ?
  Sc1 O3 O6 6_456 . 3_656 105.5(6) ?
  Sc1 O3 O7 6_456 . 3_656 48.6(5) ?
  Sc2 O3 O1 3_656 . 6_555 121.4(7) ?
  Sc2 O3 O2 3_656 . 6_455 47.5(4) ?
  Sc2 O3 O4 3_656 . 7_565 102.7(6) ?
  Sc2 O3 O4 3_656 . 8_554 48.8(5) ?
  Sc2 O3 O4 3_656 . 8_555 135.5(7) ?
  Sc2 O3 O5 3_656 . 5_666 46.9(4) ?
  Sc2 O3 O5 3_656 . 6_466 162.0(6) ?
  Sc2 O3 O6 3_656 . 3_656 46.6(5) ?
  Sc2 O3 O7 3_656 . 3_656 103.7(5) ?
  O1 O3 O2 6_555 . 6_455 144.0(4) ?
  O1 O3 O4 6_555 . 7_565 110.3(5) ?
  O1 O3 O4 6_555 . 8_554 82.3(5) ?
  O1 O3 O4 6_555 . 8_555 91.7(6) ?
  O1 O3 O5 6_555 . 5_666 143.9(7) ?
  O1 O3 O5 6_555 . 6_466 65.2(4) ?
  O1 O3 O6 6_555 . 3_656 90.9(6) ?
  O1 O3 O7 6_555 . 3_656 59.9(5) ?
  O2 O3 O4 6_455 . 7_565 105.6(5) ?
  O2 O3 O4 6_455 . 8_554 96.3(6) ?
  O2 O3 O4 6_455 . 8_555 88.1(5) ?
  O2 O3 O5 6_455 . 5_666 60.6(5) ?
  O2 O3 O5 6_455 . 6_466 138.2(7) ?
  O2 O3 O6 6_455 . 3_656 56.2(5) ?
  O2 O3 O7 6_455 . 3_656 87.7(6) ?
  O4 O3 O4 7_565 . 8_554 92.2(5) ?
  O4 O3 O4 7_565 . 8_555 90.6(5) ?
  O4 O3 O5 7_565 . 5_666 57.1(4) ?
  O4 O3 O5 7_565 . 6_466 60.1(4) ?
  O4 O3 O6 7_565 . 3_656 149.3(7) ?
  O4 O3 O7 7_565 . 3_656 152.8(7) ?
  O4 O3 O4 8_554 . 8_555 173.9(7) ?
  O4 O3 O5 8_554 . 5_666 65.9(5) ?
  O4 O3 O5 8_554 . 6_466 121.7(6) ?
  O4 O3 O6 8_554 . 3_656 68.2(5) ?
  O4 O3 O7 8_554 . 3_656 110.1(5) ?
  O4 O3 O5 8_555 . 5_666 120.1(6) ?
  O4 O3 O5 8_555 . 6_466 55.5(4) ?
  O4 O3 O6 8_555 . 3_656 111.4(5) ?
  O4 O3 O7 8_555 . 3_656 65.8(4) ?
  O5 O3 O5 5_666 . 6_466 117.0(5) ?
  O5 O3 O6 5_666 . 3_656 92.7(6) ?
  O5 O3 O7 5_666 . 3_656 146.2(7) ?
  O5 O3 O6 6_466 . 3_656 150.3(6) ?
  O5 O3 O7 6_466 . 3_656 94.0(6) ?
  O6 O3 O7 3_656 . 3_656 57.4(5) ?
  Bi1 O4 Bi1 3_656 . 4_455 101.6(5) ?
  Bi1 O4 Sc1 3_656 . 3_646 98.5(7) ?
  Bi1 O4 Sc2 3_656 . 6_456 103.9(7) ?
  Bi1 O4 O3 3_656 . 7_565 48.5(4) ?
  Bi1 O4 O3 3_656 . 8_544 118.8(6) ?
  Bi1 O4 O3 3_656 . 8_545 62.6(5) ?
  Bi1 O4 O5 3_656 . 3_656 56.5(4) ?
  Bi1 O4 O5 3_656 . 4_456 78.0(5) ?
  Bi1 O4 Sc1 4_455 . 3_646 87.9(6) ?
  Bi1 O4 Sc2 4_455 . 6_456 99.1(6) ?
  Bi1 O4 O3 4_455 . 7_565 54.0(4) ?
  Bi1 O4 O3 4_455 . 8_544 46.6(4) ?
  Bi1 O4 O3 4_455 . 8_545 127.8(6) ?
  Bi1 O4 O5 4_455 . 3_656 73.3(5) ?
  Bi1 O4 O5 4_455 . 4_456 73.5(4) ?
  Sc1 O4 Sc2 3_646 . 6_456 154.6(6) ?
  Sc1 O4 O3 3_646 . 7_565 103.2(6) ?
  Sc1 O4 O3 3_646 . 8_544 45.1(5) ?
  Sc1 O4 O3 3_646 . 8_545 140.9(8) ?
  Sc1 O4 O5 3_646 . 3_656 50.1(5) ?
  Sc1 O4 O5 3_646 . 4_456 159.7(7) ?
  Sc2 O4 O3 6_456 . 7_565 100.6(6) ?
  Sc2 O4 O3 6_456 . 8_544 127.9(7) ?
  Sc2 O4 O3 6_456 . 8_545 47.5(5) ?
  Sc2 O4 O5 6_456 . 3_656 155.2(6) ?
  Sc2 O4 O5 6_456 . 4_456 41.3(4) ?
  O3 O4 O3 7_565 . 8_544 87.9(5) ?
  O3 O4 O3 7_565 . 8_545 89.4(5) ?
  O3 O4 O5 7_565 . 3_656 55.6(4) ?
  O3 O4 O5 7_565 . 4_456 59.4(4) ?
  O3 O4 O3 8_544 . 8_545 173.9(7) ?
  O3 O4 O5 8_544 . 3_656 63.7(5) ?
  O3 O4 O5 8_544 . 4_456 119.0(6) ?
  O3 O4 O5 8_545 . 3_656 118.8(6) ?
  O3 O4 O5 8_545 . 4_456 55.0(4) ?
  O5 O4 O5 3_656 . 4_456 114.8(5) ?
  Bi1 O5 Bi1 . . 5_756 103.0(5) ?
  Bi1 O5 Sc1 . . 1_545 90.1(5) ?
  Bi1 O5 Sc2 . . 7_555 94.4(5) ?
  Bi1 O5 O1 . . 5_666 129.7(6) ?
  Bi1 O5 O2 . . 2_665 67.3(4) ?
  Bi1 O5 O2 . . 6_545 75.2(4) ?
  Bi1 O5 O3 . . 5_666 52.5(5) ?
  Bi1 O5 O3 . . 6_546 109.1(6) ?
  Bi1 O5 O4 . . 3_646 49.5(5) ?
  Bi1 O5 O4 . . 4_556 110.3(6) ?
  Bi1 O5 O5 . . 5_756 52.8(4) ?
  Bi1 O5 Sc1 5_756 . 1_545 100.5(6) ?
  Bi1 O5 Sc2 5_756 . 7_555 109.1(7) ?
  Bi1 O5 O1 5_756 . 5_666 71.9(5) ?
  Bi1 O5 O2 5_756 . 2_665 76.9(5) ?
  Bi1 O5 O2 5_756 . 6_545 63.8(5) ?
  Bi1 O5 O3 5_756 . 5_666 137.5(6) ?
  Bi1 O5 O3 5_756 . 6_546 129.9(6) ?
  Bi1 O5 O4 5_756 . 3_646 127.1(6) ?
  Bi1 O5 O4 5_756 . 4_556 138.3(6) ?
  Bi1 O5 O5 5_756 . 5_756 50.2(4) ?
  Sc1 O5 Sc2 1_545 . 7_555 148.1(8) ?
  Sc1 O5 O1 1_545 . 5_666 140.1(5) ?
  Sc1 O5 O2 1_545 . 2_665 155.6(5) ?
  Sc1 O5 O2 1_545 . 6_545 44.9(4) ?
  Sc1 O5 O3 1_545 . 5_666 112.1(6) ?
  Sc1 O5 O3 1_545 . 6_546 43.6(4) ?
  Sc1 O5 O4 1_545 . 3_646 47.6(4) ?
  Sc1 O5 O4 1_545 . 4_556 103.8(6) ?
  Sc1 O5 O5 1_545 . 5_756 98.7(5) ?
  Sc2 O5 O1 7_555 . 5_666 46.6(4) ?
  Sc2 O5 O2 7_555 . 2_665 48.5(4) ?
  Sc2 O5 O2 7_555 . 6_545 164.8(6) ?
  Sc2 O5 O3 7_555 . 5_666 50.4(4) ?
  Sc2 O5 O3 7_555 . 6_546 105.7(6) ?
  Sc2 O5 O4 7_555 . 3_646 116.2(7) ?
  Sc2 O5 O4 7_555 . 4_556 45.3(4) ?
  Sc2 O5 O5 7_555 . 5_756 109.1(6) ?
  O1 O5 O2 5_666 . 2_665 62.8(4) ?
  O1 O5 O2 5_666 . 6_545 133.6(6) ?
  O1 O5 O3 5_666 . 5_666 96.9(5) ?
  O1 O5 O3 5_666 . 6_546 111.3(5) ?
  O1 O5 O4 5_666 . 3_646 160.8(7) ?
  O1 O5 O4 5_666 . 4_556 67.6(5) ?
  O1 O5 O5 5_666 . 5_756 104.5(5) ?
  O2 O5 O2 2_665 . 6_545 116.5(5) ?
  O2 O5 O3 2_665 . 5_666 62.1(5) ?
  O2 O5 O3 2_665 . 6_546 151.4(6) ?
  O2 O5 O4 2_665 . 3_646 114.7(5) ?
  O2 O5 O4 2_665 . 4_556 93.2(5) ?
  O2 O5 O5 2_665 . 5_756 60.7(4) ?
  O2 O5 O3 6_545 . 5_666 124.8(5) ?
  O2 O5 O3 6_545 . 6_546 88.3(5) ?
  O2 O5 O4 6_545 . 3_646 65.4(5) ?
  O2 O5 O4 6_545 . 4_556 148.7(6) ?
  O2 O5 O5 6_545 . 5_756 55.8(4) ?
  O3 O5 O3 5_666 . 6_546 92.6(6) ?
  O3 O5 O4 5_666 . 3_646 67.4(4) ?
  O3 O5 O4 5_666 . 4_556 59.1(5) ?
  O3 O5 O5 5_666 . 5_756 97.1(5) ?
  O3 O5 O4 6_546 . 3_646 60.8(5) ?
  O3 O5 O4 6_546 . 4_556 60.5(4) ?
  O3 O5 O5 6_546 . 5_756 141.5(6) ?
  O4 O5 O4 3_646 . 4_556 94.1(6) ?
  O4 O5 O5 3_646 . 5_756 88.9(5) ?
  O4 O5 O5 4_556 . 5_756 152.0(6) ?
  Bi2 O6 Bi3 . . . 107.3(9) ?
  Bi2 O6 Sc2 . . . 96.5(6) ?
  Bi2 O6 Sc2 . . 7_555 96.5(6) ?
  Bi2 O6 O2 . . 2_665 51.2(5) ?
  Bi2 O6 O2 . . 8_645 51.2(5) ?
  Bi2 O6 O3 . . 3_646 74.2(5) ?
  Bi2 O6 O3 . . 5_666 74.2(5) ?
  Bi2 O6 O7 . . . 54.5(7) ?
  Bi3 O6 Sc2 . . . 104.9(7) ?
  Bi3 O6 Sc2 . . 7_555 104.9(7) ?
  Bi3 O6 O2 . . 2_665 133.0(6) ?
  Bi3 O6 O2 . . 8_645 133.0(6) ?
  Bi3 O6 O3 . . 3_646 72.7(5) ?
  Bi3 O6 O3 . . 5_666 72.7(5) ?
  Bi3 O6 O7 . . . 52.8(6) ?
  Sc2 O6 Sc2 . . 7_555 142.2(11) ?
  Sc2 O6 O2 . . 2_665 117.5(9) ?
  Sc2 O6 O2 . . 8_645 50.5(4) ?
  Sc2 O6 O3 . . 3_646 47.3(4) ?
  Sc2 O6 O3 . . 5_666 168.7(9) ?
  Sc2 O6 O7 . . . 108.2(5) ?
  Sc2 O6 O2 7_555 . 2_665 50.5(4) ?
  Sc2 O6 O2 7_555 . 8_645 117.5(9) ?
  Sc2 O6 O3 7_555 . 3_646 168.7(9) ?
  Sc2 O6 O3 7_555 . 5_666 47.3(4) ?
  Sc2 O6 O7 7_555 . . 108.2(5) ?
  O2 O6 O2 2_665 . 8_645 71.0(6) ?
  O2 O6 O3 2_665 . 3_646 122.9(7) ?
  O2 O6 O3 2_665 . 5_666 61.7(5) ?
  O2 O6 O7 2_665 . . 93.3(6) ?
  O2 O6 O3 8_645 . 3_646 61.7(5) ?
  O2 O6 O3 8_645 . 5_666 122.9(7) ?
  O2 O6 O7 8_645 . . 93.3(6) ?
  O3 O6 O3 3_646 . 5_666 122.6(8) ?
  O3 O6 O7 3_646 . . 61.3(4) ?
  O3 O6 O7 5_666 . . 61.3(4) ?
  Bi2 O7 Bi3 . . . 104.6(8) ?
  Bi2 O7 Sc1 . . 2_664 106.9(7) ?
  Bi2 O7 Sc1 . . 8_644 106.9(7) ?
  Bi2 O7 O1 . . 2_565 129.3(5) ?
  Bi2 O7 O1 . . 8_545 129.3(5) ?
  Bi2 O7 O3 . . 3_646 71.4(5) ?
  Bi2 O7 O3 . . 5_666 71.4(5) ?
  Bi2 O7 O6 . . . 47.6(6) ?
  Bi3 O7 Sc1 . . 2_664 92.9(5) ?
  Bi3 O7 Sc1 . . 8_644 92.9(5) ?
  Bi3 O7 O1 . . 2_565 50.1(4) ?
  Bi3 O7 O1 . . 8_545 50.1(4) ?
  Bi3 O7 O3 . . 3_646 74.4(4) ?
  Bi3 O7 O3 . . 5_666 74.4(4) ?
  Bi3 O7 O6 . . . 57.0(6) ?
  Sc1 O7 Sc1 2_664 . 8_644 142.9(11) ?
  Sc1 O7 O1 2_664 . 2_565 47.0(4) ?
  Sc1 O7 O1 2_664 . 8_545 116.2(9) ?
  Sc1 O7 O3 2_664 . 3_646 166.0(6) ?
  Sc1 O7 O3 2_664 . 5_666 46.2(4) ?
  Sc1 O7 O6 2_664 . . 106.9(4) ?
  Sc1 O7 O1 8_644 . 2_565 116.2(9) ?
  Sc1 O7 O1 8_644 . 8_545 47.0(4) ?
  Sc1 O7 O3 8_644 . 3_646 46.2(4) ?
  Sc1 O7 O3 8_644 . 5_666 166.0(6) ?
  Sc1 O7 O6 8_644 . . 106.9(4) ?
  O1 O7 O1 2_565 . 8_545 72.7(6) ?
  O1 O7 O3 2_565 . 3_646 122.8(6) ?
  O1 O7 O3 2_565 . 5_666 60.2(4) ?
  O1 O7 O6 2_565 . . 93.4(5) ?
  O1 O7 O3 8_545 . 3_646 60.2(4) ?
  O1 O7 O3 8_545 . 5_666 122.8(6) ?
  O1 O7 O6 8_545 . . 93.4(5) ?
  O3 O7 O3 3_646 . 5_666 122.6(7) ?
  O3 O7 O6 3_646 . . 61.3(4) ?
  O3 O7 O6 5_666 . . 61.3(4) ?

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.        
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# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
