
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2000 Version : 25/06/2004'


# 1. PROCESSING SUMMARY (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_paper_category                  ?
_journal_techeditor_notes               
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address            
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter                    
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title                     
; ?
;
_publ_section_title_footnote            
; ?
;
loop_
 _publ_author_name                                           
 _publ_author_footnote                                       
 _publ_author_address                                        
 ?       # name 
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis                  
; ?
;
_publ_section_abstract                  
; ?
;
_publ_section_comment                   
; ?
;
_publ_section_introduction              
; ?
;
_publ_section_experimental              
; ?
;
_publ_section_exptl_prep                
; ?
;
_publ_section_exptl_refinement          
; ?
;
_publ_section_exptl_solution            
; ?
;
_publ_section_discussion                
; ?
;
_publ_section_acknowledgements          
; ?
;
_publ_section_references                
;
Petricek, V. & Dusek, M. (2000). Jana2000. Structure Determination
Software Programs. Institute of Physics, Praha, Czech Republic.
 
# use this reference if Diamond ver. 2 was used for visualization
Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
Crystal Impact GbR, Bonn, Germany.

# use this reference if Diamond ver. 3 was used for visualization
in preparation

# use this reference if SIR97 was used for solving of the structure
Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
SIR97. A Package for Crystal Structure Solution by Direct Methods
and Refinement, Bari, Rome, Italy.

# use this reference if bond valences were calculated
Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# use this reference if Xshape wase used for crystal shape refinement
Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.
;
_publ_section_figure_captions           
; ?
;
_publ_section_table_legends             
; ?
;

#=======================================================================
data_(I)
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic               
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ce1 Si2'
_chemical_formula_weight                 196.3          
_chemical_melting_point                  ?
_chemical_compound_source                ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_space_group_ssg_name                    'I2/b(\a\b0)00'
loop_
 _space_group_symop_ssg_id                                   
 _space_group_symop_ssg_operation_algebraic                  
 1   x1,x2,x3,x4
 2   -x1,1/2-x2,x3,-x4
 3   -x1,-x2,-x3,-x4
 4   x1,1/2+x2,-x3,x4
 5   1/2+x1,1/2+x2,1/2+x3,x4
 6   1/2-x1,-x2,1/2+x3,-x4
 7   1/2-x1,1/2-x2,1/2-x3,-x4
 8   1/2+x1,x2,1/2-x3,x4
_cell_length_a                           4.1802(5)      
_cell_length_b                           4.1859(4)      
_cell_length_c                           13.8501(14)    
_cell_angle_alpha                        90             
_cell_angle_beta                         90             
_cell_angle_gamma                        90             
_cell_volume                             242.35(4)      
_cell_modulation_dimension               1              
loop_
 _cell_wave_vector_seq_id                                    
 _cell_wave_vector_x                                         
 _cell_wave_vector_y                                         
 _cell_wave_vector_z                                         
 1   0.20100   0.61000   0.00000
_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            ?
_cell_special_details                   
; ?
;

_exptl_crystal_density_diffrn            5.3781(10)     
_exptl_crystal_density_meas              ?              
_exptl_crystal_density_method            ?              
_exptl_crystal_F_000                     ?              

_exptl_absorpt_coefficient_mu            19.344         
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           None
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          1.000          
_exptl_absorpt_correction_T_max          1.000          

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                  
; ?
;

_diffrn_ambient_temperature              ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_source                 ?
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device_type          ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?

_diffrn_reflns_number                    ?              
_diffrn_reflns_theta_min                 ?              
_diffrn_reflns_theta_max                 ?              
_diffrn_reflns_theta_full                ?              
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     ?              
_diffrn_reflns_av_R_equivalents          ?              
_diffrn_reflns_av_sigmaI/netI            ?              
_diffrn_reflns_limit_h_min               ?              
_diffrn_reflns_limit_h_max               ?              
_diffrn_reflns_limit_k_min               ?              
_diffrn_reflns_limit_k_max               ?              
_diffrn_reflns_limit_l_min               ?              
_diffrn_reflns_limit_l_max               ?              
_diffrn_reflns_limit_index_m_1_min       ?              
_diffrn_reflns_limit_index_m_1_max       ?              
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?              
_diffrn_standards_interval_count         ?              
_diffrn_standards_interval_time          ?              
_diffrn_standards_decay_%                ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details                 
; ?
;

_reflns_number_total                     ?              
_reflns_number_gt                        ?              
_reflns_threshold_expression             ?              

_refine_ls_structure_factor_coef         ?              
_refine_ls_R_factor_gt                   ?              
_refine_ls_wR_factor_gt                  ?              
_refine_ls_R_factor_all                  ?              
_refine_ls_wR_factor_ref                 ?              
_refine_ls_goodness_of_fit_ref           ?              
_refine_ls_goodness_of_fit_gt            ?              
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 ?              
_refine_ls_number_parameters             ?              
_refine_ls_number_restraints             ?
_refine_ls_number_constraints            ?
_refine_ls_weighting_scheme              ?              
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  ?              
_refine_ls_shift/su_mean                 ?              
_refine_diff_density_max                 ?              
_refine_diff_density_min                 ?              
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?

loop_
 _atom_type_symbol                                           
 _atom_type_scat_dispersion_real                             
 _atom_type_scat_dispersion_imag                             
 _atom_type_scat_source                                      
 _atom_type_scat_Cromer_Mann_a1                              
 _atom_type_scat_Cromer_Mann_b1                              
 _atom_type_scat_Cromer_Mann_a2                              
 _atom_type_scat_Cromer_Mann_b2                              
 _atom_type_scat_Cromer_Mann_a3                              
 _atom_type_scat_Cromer_Mann_b3                              
 _atom_type_scat_Cromer_Mann_a4                              
 _atom_type_scat_Cromer_Mann_b4                              
 _atom_type_scat_Cromer_Mann_c                               
 Ce  -0.249   2.633
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
21.167101 2.81219 19.769501 0.226836 11.8513 17.608299 3.33049 127.112999 1.8626
 Si   0.082   0.070
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
6.2915 2.4386 3.0353 32.333698 1.9891 0.6785 1.541 81.693703 1.1407             

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement         
 '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics            ?
_computing_publication_material         
 '(Jana2000; Petricek and Dusek, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label                                            
 _atom_site_type_symbol                                      
 _atom_site_fract_x                                          
 _atom_site_fract_y                                          
 _atom_site_fract_z                                          
 _atom_site_adp_type                                         
 _atom_site_U_iso_or_equiv                                   
 _atom_site_symmetry_multiplicity                            
 _atom_site_occupancy                                        
 _atom_site_calc_flag                                        
 _atom_site_refinement_flags                                 
 _atom_site_disorder_assembly                                
 _atom_site_disorder_group                                   
  Ce1 Ce 0 0.25 0.12556(4) Uani 0.0028(2) 4 1 d . . .
  Si1 Si 0 0.25 0.5387(6) Uani 0.0099(9) 4 1 d . . .
  Si2 Si 0 0.25 0.7060(3) Uani 0.0107(7) 4 1 d . . .

loop_
 _atom_site_aniso_label                                      
 _atom_site_aniso_type_symbol                                
 _atom_site_aniso_U_11                                       
 _atom_site_aniso_U_22                                       
 _atom_site_aniso_U_33                                       
 _atom_site_aniso_U_12                                       
 _atom_site_aniso_U_13                                       
 _atom_site_aniso_U_23                                       
 Ce1 Ce 0.0027(3) 0.0027(3) 0.0031(3) -0.00020(16) 0 0
 Si1 Si 0.0155(18) 0.0048(13) 0.0094(18) -0.0051(10) 0 0
 Si2 Si 0.0102(11) 0.0079(11) 0.0139(13) -0.0009(8) 0 0


loop_
 _atom_site_Fourier_wave_vector_seq_id                       
 _atom_site_Fourier_wave_vector_x                            
 _atom_site_Fourier_wave_vector_y                            
 _atom_site_Fourier_wave_vector_z                            
 1   0.20100   0.61000   0.00000
 2   0.40200   1.22000   0.00000


loop_
 _atom_site_occ_Fourier_atom_site_label                      
 _atom_site_occ_Fourier_wave_vector_seq_id                   
 _atom_site_occ_Fourier_param_cos                            
 _atom_site_occ_Fourier_param_sin                            
 Si1    1   1                   0


loop_
 _atom_site_occ_special_func_atom_site_label                 
 _atom_site_occ_special_func_crenel_c                        
 _atom_site_occ_special_func_crenel_w                        
 Si1  0  1.438(3)


loop_
 _atom_site_displace_Fourier_atom_site_label                 
 _atom_site_displace_Fourier_axis                            
 _atom_site_displace_Fourier_wave_vector_seq_id              
 _atom_site_displace_Fourier_param_cos                       
 _atom_site_displace_Fourier_param_sin                       
 Ce1  x  1     0                0.00395(16)
 Ce1  y  1     0               -0.0010(2)
 Ce1  z  1     0.00005(7)       0
 Si1  x  1     0               -0.0051(7)
 Si1  y  1     0               -0.0260(7)
 Si1  z  1     0.0004(7)        0
 Si1  x  2     0               -0.0006(11)
 Si1  y  2     0                0.0116(11)
 Si1  z  2     0.0004(9)        0
 Si2  x  1     0               -0.0083(10)
 Si2  y  1     0                0.0021(12)
 Si2  z  1     0.0034(4)        0


loop_
 _atom_site_U_Fourier_atom_site_label                        
 _atom_site_U_Fourier_tens_elem                              
 _atom_site_U_Fourier_wave_vector_seq_id                     
 _atom_site_U_Fourier_param_cos                              
 _atom_site_U_Fourier_param_sin                              
 Ce1  U11  1     0.0003(2)      0
 Ce1  U22  1    -0.0002(3)      0
 Ce1  U33  1    -0.0006(4)      0
 Ce1  U12  1     0.00227(19)    0
 Ce1  U13  1     0              0.0006(3)
 Ce1  U23  1     0             -0.0003(3)
 Ce1  U11  2     0.0000(4)      0
 Ce1  U22  2     0.0006(3)      0
 Ce1  U33  2    -0.0002(5)      0
 Ce1  U12  2     0.0001(3)      0
 Ce1  U13  2     0             -0.0004(3)
 Ce1  U23  2     0             -0.0005(3)
 Si1  U11  1     0.0367(19)     0
 Si1  U22  1     0.0232(17)     0
 Si1  U33  1     0.043(3)       0
 Si1  U12  1    -0.0010(14)     0
 Si1  U13  1     0             -0.0013(12)
 Si1  U23  1     0             -0.0003(12)
 Si2  U11  1    -0.0035(15)     0
 Si2  U22  1     0.0046(18)     0
 Si2  U33  1    -0.005(3)       0
 Si2  U12  1    -0.0012(12)     0
 Si2  U13  1     0             -0.0042(15)
 Si2  U23  1     0             -0.0090(16)
 Si2  U11  2    -0.001(3)       0
 Si2  U22  2     0.001(2)       0
 Si2  U33  2    -0.005(3)       0
 Si2  U12  2    -0.0002(18)     0
 Si2  U13  2     0              0.003(2)
 Si2  U23  2     0             -0.001(2)

#=======================================================================
