 
data_tbal03
 
_audit_creation_date               97-12-22
_audit_creation_method             from_xtal_archive_file_using_CIFIO
_audit_update_record               ?

loop_
_atom_site_aniso_label                                                  #ActaC
_atom_site_aniso_U_11                                                   #ActaC
_atom_site_aniso_U_22                                                   #ActaC
_atom_site_aniso_U_33                                                   #ActaC
_atom_site_aniso_U_12                                                   #ActaC
_atom_site_aniso_U_13                                                   #ActaC
_atom_site_aniso_U_23                                                   #ActaC
  Tb  .00351(7)  .00339(7)  .00457(8)  .00000  -.00056(7)  .00000
  Al  .0027(4)  .0027(5)  .0033(5)  -.0001(4)  -.0004(4)  -.0001(5)
  O1  .0064(13)  .0026(10)  .0066(12)  .00000  -.0005(9)  .00000
  O2  .0034(8)  .0046(8)  .0060(8)  -.0009(6)  -.0012(7)  .0010(6)
 
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
_atom_sites_solution_hydrogens     ?
 
_refine_special_details            sfls:_F____sigma_weight_atomblock_matrix
 
_refine_ls_structure_factor_coef   F                                    #ActaC
_refine_ls_matrix_type             atomblock                            #ActaC
_refine_ls_weighting_scheme        sigma                                #ActaC
_refine_ls_hydrogen_treatment      ?                                    #ActaC
_refine_ls_extinction_method         
;
Becker-Coppens_Gaussian        
;
_refine_ls_extinction_coef         1.30822(2087)e+5                     #ActaC
_refine_ls_extinction_expression   ?
_refine_ls_abs_structure_details   none                                 #ActaC
_refine_ls_abs_structure_Flack     0                                    #ActaC
_refine_ls_number_reflns           1614                                 #ActaC
_refine_ls_number_parameters       30                                   #ActaC
_refine_ls_number_restraints       0                                    #ActaC
_refine_ls_number_constraints      0                                    #ActaC
_refine_ls_R_factor_all               .054                              #ActaC
_refine_ls_R_factor_obs               .049                              #ActaC
_refine_ls_wR_factor_all              .036                              #ActaC
_refine_ls_wR_factor_obs              .036                              #ActaC
_refine_ls_goodness_of_fit_all       2.102                              #ActaC
_refine_ls_goodness_of_fit_obs       2.154                              #ActaC
_refine_ls_shift/esd_max              .016                              #ActaC
_refine_ls_shift/esd_mean             .003                              #ActaC
_refine_diff_density_min           ?                                    #ActaC
_refine_diff_density_max           ?                                    #ActaC
 
 
_geom_special_details              ?                                    #ActaC
 
loop_
_geom_bond_atom_site_label_1                                            #ActaC
_geom_bond_atom_site_label_2                                            #ActaC
_geom_bond_distance                                                     #ActaC
_geom_bond_site_symmetry_1                                              #ActaC
_geom_bond_site_symmetry_2                                              #ActaC
_geom_bond_publ_flag                                                    #ActaC
                                   ?  ?  ?  ?  ?  ?
 
loop_
_geom_contact_atom_site_label_1                                         #ActaC
_geom_contact_atom_site_label_2                                         #ActaC
_geom_contact_distance                                                  #ActaC
_geom_contact_site_symmetry_1                                           #ActaC
_geom_contact_site_symmetry_2                                           #ActaC
_geom_contact_publ_flag                                                 #ActaC
                                   ?  ?  ?  ?  ?  ?
 
loop_
_geom_angle_atom_site_label_1                                           #ActaC
_geom_angle_atom_site_label_2                                           #ActaC
_geom_angle_atom_site_label_3                                           #ActaC
_geom_angle                                                             #ActaC
_geom_angle_site_symmetry_1                                             #ActaC
_geom_angle_site_symmetry_2                                             #ActaC
_geom_angle_site_symmetry_3                                             #ActaC
_geom_angle_publ_flag                                                   #ActaC
                                   ?  ?  ?  ?  ?  ?  ?  ?
 
loop_
_geom_torsion_atom_site_label_1                                         #ActaC
_geom_torsion_atom_site_label_2                                         #ActaC
_geom_torsion_atom_site_label_3                                         #ActaC
_geom_torsion_atom_site_label_4                                         #ActaC
_geom_torsion                                                           #ActaC
_geom_torsion_site_symmetry_1                                           #ActaC
_geom_torsion_site_symmetry_2                                           #ActaC
_geom_torsion_site_symmetry_3                                           #ActaC
_geom_torsion_site_symmetry_4                                           #ActaC
_geom_torsion_publ_flag                                                 #ActaC
                                   ?  ?  ?  ?  ?  ?  ?  ?  ?  ?
 
 
_reflns_limit_h_min                0
_reflns_limit_h_max                13
_reflns_limit_k_min                0
_reflns_limit_k_max                18
_reflns_limit_l_min                0
_reflns_limit_l_max                12
_reflns_number_total               1701                                 #ActaC
_reflns_number_observed            1614                                 #ActaC
_reflns_observed_criterion         refl_observed_if_F____>_.000_sigma(F___)
_reflns_d_resolution_high             .403
_reflns_d_resolution_low             4.273
 
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
  ?   1.6029
 
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
_refln_scale_group_code
                                   ?  ?  ?  ?  ?  ?  ?  ?
 
 
_publ_requested_journal            ?                                   #ActaC
_publ_requested_coeditor_name      ?                                   #ActaC
 
_publ_contact_author                                                   #ActaC
;
     ? name
     ? institute
     ? department
     ? address
     ? city
     ? country
;
_publ_contact_letter                                                   #ActaC
;
     ? letter to co-editor
;
 
_publ_contact_author_phone          ?                                  #ActaC
_publ_contact_author_fax            ?                                  #ActaC
_publ_contact_author_email          ?                                  #ActaC
 
loop_
_publ_author_name                                                      #ActaC
_publ_author_address                                                   #ActaC
 
  '? surname, initials'
;    
     ? institute
     ? department
     ? address
     ? city
     ? country
;
 
_publ_section_title                                                    #ActaC
;
 ?
;
_publ_section_abstract                                                 #ActaC
;
 ?
;
_publ_section_comment                                                  #ActaC
;
 ?
;
_publ_section_experimental                                             #ActaC
;
 ?
;
_publ_section_references                                               #ActaC
;
 ?
;
_publ_section_figure_captions                                          #ActaC
;
 ?
;
_publ_section_acknowledgements                                         #ActaC
;
 ?
;
 #==============================================================================
 
 #      (IUCr Office Use Only)
 
_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_suppl_publ_number        ?
_journal_suppl_publ_pages         ?
 
