

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

_audit_creation_method                   'Jana2006 Version : 20/03/2009'


# 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. & 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 Xshape 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                    'Ag17.76 As3.55 S15 Sb0.45'
_chemical_formula_weight                  2717.49
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   trigonal
_symmetry_space_group_name_H-M           'P -3 m 1'
_symmetry_space_group_name_Hall          '-P 3 2"'
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -y,-x,z
 4   -x+y,-x,z
 5   x,x-y,z
 6   -x+y,y,z
 7   -x,-y,-z
 8   y,-x+y,-z
 9   y,x,-z
 10  x-y,x,-z
 11  -x,-x+y,-z
 12  x-y,-y,-z
_cell_length_a                           7.5984(6)
_cell_length_b                           7.5984(6)
_cell_length_c                           15.557(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             777.86(13)
_cell_formula_units_Z                    1

_cell_measurement_temperature           400(2)
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            5.8010
_exptl_crystal_F_000                     1215.8

_exptl_absorpt_coefficient_mu            16.029
_exptl_crystal_description               block
_exptl_crystal_size_max           0.095
_exptl_crystal_size_mid           0.088
_exptl_crystal_size_min           0.012
_exptl_crystal_colour                    red
_exptl_absorpt_correction_type           'gaussian'
_exptl_absorpt_process_details           'Oxford Diffraction 2006'
_exptl_absorpt_correction_T_min          0.173
_exptl_absorpt_correction_T_max          0.787

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              400(2)
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite

_diffrn_reflns_number                    13836
_diffrn_reflns_theta_min                 3.93
_diffrn_reflns_theta_max                 34.6
_diffrn_reflns_av_R_equivalents          0.0625
_diffrn_reflns_av_sigmaI/netI            0.0409
_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               -24
_diffrn_reflns_limit_l_max               24
_diffrn_reflns_reduction_process         ?

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                     1219
_reflns_number_gt                        1004
_reflns_threshold_expression             'I>2σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0285
_refine_ls_wR_factor_gt                  0.0302
_refine_ls_R_factor_all                  0.0302
_refine_ls_wR_factor_ref                 0.0303
_refine_ls_goodness_of_fit_ref           2.92
_refine_ls_goodness_of_fit_gt            3.24
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 1219
_refine_ls_number_parameters             76
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/σ²(F)'
_refine_ls_hydrogen_treatment           'noref'
_refine_ls_shift/su_max                  0.0240
_refine_ls_shift/su_mean                 0.0032
_refine_diff_density_max                 0.710
_refine_diff_density_min                 -0.581
_refine_ls_extinction_method             'none'

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
 Ag  -0.897   1.102
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.2808 0.6446 16.688499 7.4726 4.8045 24.6605 1.0463 99.815598 5.179
 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
 Hg  -2.389   9.227
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
20.680901 0.545 19.0417 8.4484 21.657499 1.5729 5.9676 38.3246 12.6089
 S    0.125   0.123
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
6.9053 1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669
 Sb  -0.587   1.546
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.6418 5.3034 19.0455 0.4607 5.0371 27.9074 2.6827 75.282501 4.5909

              _computing_data_collection ?
              _computing_cell_refinement ?
               _computing_data_reduction ?
           _computing_structure_solution ?
_computing_structure_refinement
 'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
           _computing_molecular_graphics ?
_computing_publication_material
 'Jana2006 (Petricek, Dusek & Palatinus, 2006)'

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

# 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
  Ag1 Ag 0.46798(4) 0.53202(4) 0.30158(3) Uani 0.04750(15) 6 1 d . . .
  Ag2 Ag 0.29657(9) 0.14829(4) 0.08926(4) Uani 0.0613(2) 6 1 d . . .
  Ag3 Ag 0.5 0 0.5 Uani 0.0768(18) 3 0.854(5) d . . .
  Ag4 Ag 0.2753(16) 0 0.5 Uani 0.040(2) 6 0.204(12) d . . .
  Ag5 Ag 0.2006(18) 0 0.5 Uani 0.080(4) 6 0.329(11) d . . .
  As1 As 0.333333 0.666667 0.07345(4) Uani 0.02827(18) 2 1 d . . .
  As2 As 0 0 0.28096(3) Uani 0.02879(18) 2 0.776(3) d . . .
  Sb2 Sb 0 0 0.28096(3) Uani 0.02879(18) 2 0.224(3) d . . .
  S1 S 0.48403(12) 0.51597(12) 0.14302(10) Uani 0.0587(8) 6 1 d . . .
  S2 S 0.30333(17) 0.15166(8) 0.35386(5) Uani 0.0288(3) 6 1 d . . .
  S3 S 0.333333 0.666667 0.43642(8) Uani 0.0288(4) 2 1 d . . .
  S4 S 0 0 0 Uani 0.090(2) 1 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
  Ag1 S1 . . 2.4756(17) yes
  Ag1 S2 . . 2.6389(9) yes
  Ag1 S2 . 3_665 2.6389(9) yes
  Ag1 S3 . . 2.7460(11) yes
  Ag2 S1 . . 2.5602(11) yes
  Ag2 S1 . 2_655 2.5602(15) yes
  Ag2 S4 . . 2.3951(7) yes
  Ag3 Ag4 . . 1.707(12) yes
  Ag3 Ag4 . 6_655 1.707(12) yes
  Ag3 Ag5 . . 2.275(14) yes
  Ag3 Ag5 . 6_655 2.275(14) yes
  Ag3 S3 . 1_545 2.4062(7) yes
  Ag3 S3 . 7_666 2.4062(7) yes
  Ag4 Ag4 . 3_555 2.092(8) yes
  Ag4 Ag4 . 5_555 2.092(15) yes
  Ag4 Ag5 . . 0.568(18) yes
  Ag4 Ag5 . 3_555 1.874(9) yes
  Ag4 Ag5 . 5_555 1.874(18) yes
  Ag4 S2 . . 2.509(2) yes
  Ag4 S2 . 8_556 2.509(2) yes
  Ag4 S3 . 1_545 2.950(7) yes
  Ag4 S3 . 7_666 2.950(7) yes
  Ag5 Ag5 . 2_555 2.640(17) yes
  Ag5 Ag5 . 3_555 1.524(10) yes
  Ag5 Ag5 . 4_555 2.640(17) yes
  Ag5 Ag5 . 5_555 1.524(17) yes
  Ag5 S2 . . 2.4913(15) yes
  Ag5 S2 . 8_556 2.4913(16) yes
  As1 S1 . . 2.2594(13) yes
  As1 S1 . 2_665 2.2594(13) yes
  As1 S1 . 4_565 2.2594(13) yes
  As2 S2 . . 2.2957(11) yes
  As2 S2 . 2_555 2.2957(13) yes
  As2 S2 . 3_555 2.2957(11) yes
  Sb2 S2 . . 2.2957(11) yes
  Sb2 S2 . 2_555 2.2957(13) yes
  Sb2 S2 . 3_555 2.2957(11) 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


