 
data_exampl
 
_audit_creation_date               94-12-16
_audit_creation_method             from_xtal_archive_file_using_CIFIO
_audit_update_record               ?
 
_chemical_compound_source          ?                                     #ActaC
_chemical_name_systematic          ?                                     #ActaC
_chemical_name_common              ?                                     #ActaC
_chemical_formula_analytical       ?                                     #ActaC
_chemical_formula_moiety           ?                                     #ActaC
_chemical_formula_structural       ?                                     #ActaC
_chemical_formula_sum              ?                                     #ActaC
_chemical_formula_weight           ?                                     #ActaC
_chemical_melting_point            ?                                     #ActaC
 
_computing_data_collection         ?                                     #ActaC
_computing_cell_refinement         ?                                     #ActaC
_computing_data_reduction          xtal_ADDREF                           #ActaC
_computing_structure_solution      xtal                                  #ActaC
_computing_structure_refinement    xtal                                  #ActaC
_computing_molecular_graphics      xtal                                  #ActaC
_computing_publication_material    xtal_CIFIO                            #ActaC
 
_cell_length_a                     8.53(1)                               #ActaC
_cell_length_b                     8.53(1)                               #ActaC
_cell_length_c                     20.37(1)                              #ActaC
_cell_angle_alpha                  90.00(1)                              #ActaC
_cell_angle_beta                   90.00(1)                              #ActaC
_cell_angle_gamma                  120.00(1)                             #ActaC
_cell_volume                       1284(3)                               #ActaC
_cell_formula_units_Z              ?                                     #ActaC
_cell_measurement_temperature      293                                   #ActaC
_cell_measurement_reflns_used      ?                                     #ActaC
_cell_measurement_theta_min        ?                                     #ActaC
_cell_measurement_theta_max        ?                                     #ActaC
_cell_special_details                                                    #ActaC
;
 ?
;
 
_symmetry_cell_setting             hexagonal                             #ActaC
_symmetry_space_group_name_H-M     ?                                     #ActaC
_symmetry_space_group_name_Hall    P_61_2___(0_0_-1)                     #ActaC
loop_
_symmetry_equiv_pos_as_xyz                                               #ActaC
  +x,+y,+z  -x,-y,1/2+z  -y,-x,5/6-z  +y,+x,1/3-z  +x-y,-y,-z  -x+y,+y,1/2-z
  +x,+x-y,1/6-z  -x,-x+y,2/3-z  -y,+x-y,1/3+z  +y,-x+y,5/6+z  +x-y,+x,1/6+z
  -x+y,-x,2/3+z
 
_exptl_crystal_description         ?                                     #ActaC
_exptl_crystal_preparation         ?
_exptl_crystal_colour              ?                                     #ActaC
_exptl_crystal_size_max            ?                                     #ActaC
_exptl_crystal_size_mid            ?                                     #ActaC
_exptl_crystal_size_min            ?                                     #ActaC
_exptl_crystal_density_diffrn         .56                                #ActaC
_exptl_crystal_density_meas        ?                                     #ActaC
_exptl_crystal_density_method      ?                                     #ActaC
_exptl_crystal_F_000               ?                                     #ActaC
 
_exptl_absorpt_process_details     ?
_exptl_absorpt_coefficient_mu      ?                                     #ActaC
_exptl_absorpt_correction_type     ?                                     #ActaC
_exptl_absorpt_correction_T_min    ?                                     #ActaC
_exptl_absorpt_correction_T_max    ?                                     #ActaC
_exptl_special_details                                                   #ActaC
;
 ?
;
 
_diffrn_special_details
;
 ?
;
_diffrn_ambient_temperature        293                                  #ActaC
_diffrn_radiation_wavelength       ?                                    #ActaC
_diffrn_radiation_type             xray_tube                            #ActaC
_diffrn_radiation_source           ?                                    #ActaC
 
_diffrn_radiation_monochromator    ?                                    #ActaC
_diffrn_radiation_detector         ?                                    #ActaC
_diffrn_measurement_device         ?                                    #ActaC
_diffrn_measurement_method         ?                                    #ActaC
 
_diffrn_standards_number           ?                                    #ActaC
_diffrn_standards_interval_count   ?                                    #ActaC
_diffrn_standards_interval_time    ?                                    #ActaC
_diffrn_standards_decay_%          ?                                    #ActaC
 
loop_
_diffrn_standard_refln_index_h                                          #ActaC
_diffrn_standard_refln_index_k                                          #ActaC
_diffrn_standard_refln_index_l                                          #ActaC
  ?  ?  ?
 
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
  ?  ?
 
_diffrn_reflns_number              ?                                    #ActaC
_diffrn_reflns_av_R_equivalents    ?                                    #ActaC
_diffrn_reflns_av_sigmaI/netI      ?                                    #ActaC
_diffrn_reflns_limit_h_min         ?                                    #ActaC
_diffrn_reflns_limit_h_max         ?                                    #ActaC
_diffrn_reflns_limit_k_min         ?                                    #ActaC
_diffrn_reflns_limit_k_max         ?                                    #ActaC
_diffrn_reflns_limit_l_min         ?                                    #ActaC
_diffrn_reflns_limit_l_max         ?                                    #ActaC
_diffrn_reflns_theta_min              5.99                              #ActaC
_diffrn_reflns_theta_max             28.65                              #ActaC
_diffrn_reflns_reduction_process   ?                                    #ActaC
 
loop_
_atom_type_symbol                                                       #ActaC
_atom_type_description                                                  #ActaC
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real                                         #ActaC
_atom_type_scat_dispersion_imag                                         #ActaC
_atom_type_scat_source                                                  #ActaC
  s  ?  0  6  .319  .557  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
  o  ?  0  6  .047  .032  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
  c  ?  0  12  .017  .009  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
 
loop_
_atom_site_label                                                        #ActaC
_atom_site_fract_x                                                      #ActaC
_atom_site_fract_y                                                      #ActaC
_atom_site_fract_z                                                      #ActaC
_atom_site_U_iso_or_equiv                                               #ActaC
_atom_site_thermal_displace_type                                        #ActaC
_atom_site_calc_flag                                                    #ActaC
_atom_site_calc_attached_atom                                           #ActaC
  s  .20200  .79800  .91667  .02528  Uani  ?  ?
  o  .49800  .49800  .66667  .02520  Uiso  ?  ?
  c1  .48800  .09600  .03800  .03170  Uiso  ?  ?
 
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
  s  .02530  .02530  .02530  .01270  .00000  .00000
 
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
_atom_sites_solution_hydrogens     ?
 
_refine_special_details            ?
 
_refine_ls_structure_factor_coef   ?                                    #ActaC
_refine_ls_matrix_type             ?                                    #ActaC
_refine_ls_weighting_scheme        ?                                    #ActaC
_refine_ls_hydrogen_treatment      ?                                    #ActaC
_refine_ls_extinction_method       ?                                    #ActaC
_refine_ls_extinction_coef         ?                                    #ActaC
_refine_ls_extinction_expression   ?
_refine_ls_abs_structure_details   ?                                    #ActaC
_refine_ls_abs_structure_Flack     ?                                    #ActaC
_refine_ls_number_reflns           ?                                    #ActaC
_refine_ls_number_parameters       ?                                    #ActaC
_refine_ls_number_restraints       ?                                    #ActaC
_refine_ls_number_constraints      ?                                    #ActaC
_refine_ls_R_factor_all            ?                                    #ActaC
_refine_ls_R_factor_obs            ?                                    #ActaC
_refine_ls_wR_factor_all           ?                                    #ActaC
_refine_ls_wR_factor_obs           ?                                    #ActaC
_refine_ls_goodness_of_fit_all     ?                                    #ActaC
_refine_ls_goodness_of_fit_obs     ?                                    #ActaC
_refine_ls_shift/esd_max           ?                                    #ActaC
_refine_ls_shift/esd_mean          ?                                    #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                2
_reflns_limit_k_min                0
_reflns_limit_k_max                3
_reflns_limit_l_min                0
_reflns_limit_l_max                12
_reflns_number_total               32                                   #ActaC
_reflns_number_observed            26                                   #ActaC
_reflns_observed_criterion         refl_observed_if_F____>_***__sigma(F___)
_reflns_d_resolution_high            1.608
_reflns_d_resolution_low             7.387
 
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
  ?  1
 
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_meas
_refln_F_calc
_refln_F_sigma
_refln_observed_status
_refln_scale_group_code
    0   0   6  39.400  28.981   3.510  o  1
    0   0  12  48.440  43.071   2.380  o  1
    0   1   0  43.200  43.481   5.270  o  1
    0   1   1  57.360  58.234   5.270  o  1
    0   1   2  76.960  96.309   4.830  o  1
    0   1   3  53.040  51.959   4.300  o  1
    1   1   2   6.400   2.849    .000  <  1
    1   1   3  17.600  14.009   3.530  o  1
    1   1   4  81.440  84.101   3.370  o  1
    1   1   6   6.520    .521    .000  <  1
    1   1   7   7.360   6.429    .000  <  1
    1   1   8  42.200  42.680   2.700  o  1
    1   1   9   8.440   6.475    .000  <  1
    1   1  10  28.280  19.156   2.110  o  1
    1   1  11  11.920   7.978   2.020  o  1
    1   2   0  27.840  22.056   3.150  o  1
    1   2   1  29.280  26.814   2.880  o  1
    1   2   2  39.360  37.167   3.040  o  1
    1   2   3  19.480  16.844   2.750  o  1
    1   2   4  24.320  25.106   2.550  o  1
    2   2   2   7.680   5.984    .000  <  1
    2   2   3  12.640  10.488   2.360  o  1
    2   2   4   7.720   5.251   2.320  o  1
    2   2   5  47.480  41.707   2.360  o  1
    2   2   6  10.400   1.545   2.510  o  1
    2   2   7  15.600  14.648   2.140  o  1
    2   2   8  16.640  19.397   1.690  o  1
    2   3   0  27.080  26.957   2.120  o  1
    2   3   1   8.080   4.994    .000  <  1
    2   3   2  22.920  23.055   2.310  o  1
    2   3   3  40.360  36.356   2.190  o  1
    2   3   4  16.920  13.788   1.910  o  1
 
 
_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         ?
 
