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

_audit_update_record
;
2011-09-17 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 22/10/2010'


# 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
;
Title (type here to add)
;

_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
;
(type here to add abstract)
;

_publ_section_comment
;
(type here to add)
;

_publ_section_introduction
?
_publ_section_experimental
?
_publ_section_exptl_prep
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
(type here to add refinement details)
;

_publ_section_exptl_solution
?
_publ_section_discussion
?
_publ_section_acknowledgements
;
?
;

_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable 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 SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst,
(2003). 36, 1103.

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

# enable this reference if X-SHAPE wase used for crystal shape
refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
Acta Cryst. A39, 876--881.
;
_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                    'As3 Cl1 O12 Pb5 Si0'
_chemical_formula_weight                 1488.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   hexagonal
_symmetry_space_group_name_H-M           'P 63/m'
_symmetry_space_group_name_Hall          '-P 6c'
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   -x,-y,z+1/2
 5   y,-x+y,z+1/2
 6   x-y,x,z+1/2
 7   -x,-y,-z
 8   y,-x+y,-z
 9   x-y,x,-z
 10  x,y,-z+1/2
 11  -y,x-y,-z+1/2
 12  -x+y,-x,-z+1/2
_cell_length_a                           10.237
_cell_length_b                           10.237
_cell_length_c                           7.426
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120.0001
_cell_volume                             673.9545
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_special_details
?

_exptl_crystal_density_diffrn            7.3309
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1244

_exptl_absorpt_coefficient_mu            69.805
_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           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    13490
_diffrn_reflns_theta_min                 3.58
_diffrn_reflns_theta_max                 24.04
_diffrn_reflns_theta_full                24.04
_diffrn_measured_fraction_theta_max      0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_av_R_equivalents          0.2248
_diffrn_reflns_av_sigmaI/netI            0.0285
_diffrn_reflns_limit_h_min               -11
_diffrn_reflns_limit_h_max               11
_diffrn_reflns_limit_k_min               -11
_diffrn_reflns_limit_k_max               11
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               8
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

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

# 8. REFINEMENT DATA

_refine_special_details
?

_reflns_number_total                     390
_reflns_number_gt                        292
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0381
_refine_ls_wR_factor_gt                  0.0866
_refine_ls_R_factor_all                  0.0646
_refine_ls_wR_factor_ref                 0.0916
_refine_ls_goodness_of_fit_ref           2.25
_refine_ls_goodness_of_fit_gt            2.50
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 390
_refine_ls_number_parameters             35
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0364
_refine_ls_shift/su_mean                 0.0105
_refine_diff_density_max                 2.93
_refine_diff_density_min                 -3.09
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

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
 Pb  -3.394  10.111
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
31.061701 0.6902 13.0637 2.3576 18.441999 8.618 5.9696 47.2579 13.4118
 As   0.050   2.006
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779 47.797199 2.531
 O    0.011   0.006
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508
 Cl   0.148   0.159
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574
 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
 'unknown'
_computing_cell_refinement
 'unknown'
_computing_data_reduction
 'unknown'
_computing_structure_solution
 'unknown'
_computing_structure_refinement          ?
_computing_molecular_graphics
 'unknown'
_computing_publication_material          ?

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

# 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
  Pb1 Pb 0.74911(15) 0.75184(15) 0.25 Uani 0.0307(6) 6 1 d . . .
  Pb2 Pb 0.666667 0.333333 0.0068(2) Uani 0.0292(5) 4 1 d . . .
  As3 As 0.3836(4) 0.4079(4) 0.25 Uiso 0.0204(7) 6 1 d . . .
  Cl4 Cl 0 0 0 Uani 0.041(5) 2 1 d . . .
  O6 O 0.489(2) 0.328(2) 0.25 Uani 0.029(12) 6 1 d . . .
  O8 O 0.488(3) 0.597(3) 0.25 Uiso 0.045(7) 6 1 d . . .
  O9 O 0.273(2) 0.359(3) 0.072(2) Uani 0.067(12) 12 1 d . . .



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

# 10. MOLECULAR GEOMETRY


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
  Pb1 Cl4 . 1_665 3.1579(9) yes
  Pb1 Cl4 . 4_665 3.1579(9) yes
  Pb1 O6 . 3_665 3.03(4) yes
  Pb1 O8 . . 2.32(2) yes
  Pb1 O9 . 2_665 2.75(4) yes
  Pb1 O9 . 4_665 2.60(2) yes
  Pb1 O9 . 7_665 2.60(2) yes
  Pb1 O9 . 11_665 2.75(4) yes
  Pb2 O6 . . 2.55(2) yes
  Pb2 O6 . 2_655 2.55(3) yes
  Pb2 O6 . 3_665 2.547(15) yes
  Pb2 O8 . 4_664 2.79(3) yes
  Pb2 O8 . 5_554 2.79(3) yes
  Pb2 O8 . 6_654 2.79(2) yes
  Pb2 O9 . 7_665 2.95(3) yes
  Pb2 O9 . 8_555 2.95(2) yes
  Pb2 O9 . 9_655 2.95(4) yes
  As3 O6 . . 1.64(3) yes
  As3 O8 . . 1.68(2) yes
  As3 O9 . . 1.65(2) yes
  As3 O9 . 10_555 1.65(2) yes
  O6 O6 . 2_655 3.11(5) yes
  O6 O6 . 3_665 3.11(4) yes
  O6 O8 . . 2.75(4) yes
  O6 O9 . . 2.72(4) yes
  O6 O9 . 10_555 2.72(4) yes
  O8 O9 . . 2.68(3) yes
  O8 O9 . 2_665 3.11(4) yes
  O8 O9 . 10_555 2.68(3) yes
  O8 O9 . 11_665 3.11(4) yes
  O9 O9 . 10_555 2.65(3) yes

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
 ? ? ? ? ? ? ? ?

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
 ? ? ? ? ? ? ? ? ? ? ?


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

# 11. STRUCTURE-FACTOR LIST

