 
data_fettel
 
_audit_creation_method            JANA2000
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ag16 As4 Hg S15 Sb0'
_chemical_formula_weight          2707.09
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ag'  'Ag'  -0.8971   1.1015
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Hg'  'Hg'  -2.3894   9.2266
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'C2'
_symmetry_space_group_name_Hall   'C 2y' 
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 
_cell_length_a                    26.0388(10)
_cell_length_b                    15.0651(8)
_cell_length_c                    15.5361(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.480(10)
_cell_angle_gamma                 90.00
_cell_volume                      6094.2(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        block
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.095
_exptl_crystal_size_mid           0.088
_exptl_crystal_size_min           0.012
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     5.901
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              9632
_exptl_absorpt_coefficient_mu     20.376
_exptl_absorpt_correction_type    'gaussian'
_exptl_absorpt_correction_T_min   0.100
_exptl_absorpt_correction_T_max   0.150
_exptl_absorpt_process_details    'Oxford Diffraction 2006'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             73858
_diffrn_reflns_av_R_equivalents   0.0673
_diffrn_reflns_av_sigmaI/netI     0.0612
_diffrn_reflns_limit_h_min        -41
_diffrn_reflns_limit_h_max        41
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          3.77
_diffrn_reflns_theta_max          34.76
_reflns_number_total              17447
_reflns_number_gt                 7143
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'JANA2000 (Petricek et al. 2000)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0654P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    'noref'
_refine_ls_hydrogen_treatment     'noref'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.04(18)
_refine_ls_number_reflns          17447
_refine_ls_number_parameters      657
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0759
_refine_ls_R_factor_gt            0.0656
_refine_ls_wR_factor_ref          0.0574
_refine_ls_wR_factor_gt           0.0552
_refine_ls_goodness_of_fit_ref    0.888
_refine_ls_restrained_S_all       0.882
_refine_ls_shift/su_max           0.025
_refine_ls_shift/su_mean          0.011
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Hg1 Hg 0.12317(6) 0.10984(8) 0.50144(9) 0.0360(2) Uani 1 1 d . . .
Hg2 Hg 0.13061(5) 0.61547(9) 0.50050(9) 0.0378(3) Uani 1 1 d . . .
Ag1 Ag 0.27957(9) 0.84121(12) 0.91489(13) 0.0306(5) Uani 1 1 d . . .
Ag2 Ag 0.07789(10) 0.47081(13) 0.08659(16) 0.0352(6) Uani 1 1 d . . .
Ag3 Ag 0.04811(9) 0.62501(13) -0.09571(14) 0.0313(5) Uani 1 1 d . . .
Ag4 Ag -0.02874(9) 0.38912(11) 0.08977(13) 0.0285(5) Uani 1 1 d . . .
Ag5 Ag -0.03271(9) -0.11261(12) 0.09023(14) 0.0336(6) Uani 1 1 d . . .
Ag6 Ag 0.07739(10) -0.01992(13) 0.08676(17) 0.0354(6) Uani 1 1 d . . .
Ag7 Ag 0.04708(9) 0.12341(13) 0.90505(14) 0.0327(5) Uani 1 1 d . . .
Ag8 Ag 0.16697(10) 0.25031(13) 0.91090(15) 0.0342(6) Uani 1 1 d . . .
Ag9 Ag 0.20506(8) 0.10171(12) 0.09802(13) 0.0289(5) Uani 1 1 d . . .
Ag10 Ag 0.28168(9) 0.32952(13) 0.91173(14) 0.0346(6) Uani 1 1 d . . .
Ag11 Ag 0.17853(10) 0.75101(14) 0.91244(16) 0.0365(6) Uani 1 1 d . . .
Ag12 Ag 0.20053(9) 0.61583(13) 0.09373(14) 0.0331(5) Uani 1 1 d . . .
Ag13 Ag 0.12915(9) -0.12341(13) 0.71149(14) 0.0332(5) Uani 1 1 d . . .
Ag14 Ag 0.11719(8) 0.63141(12) 0.30245(14) 0.0314(5) Uani 1 1 d . . .
Ag15 Ag 0.01752(9) 0.73310(12) 0.30821(14) 0.0316(5) Uani 1 1 d . . .
Ag16 Ag 0.01463(9) 0.23241(12) 0.29599(14) 0.0315(5) Uani 1 1 d . . .
Ag17 Ag 0.13129(10) 0.37921(14) 0.70700(15) 0.0341(6) Uani 1 1 d . . .
Ag18 Ag 0.23559(10) 0.48812(12) 0.69786(16) 0.0347(6) Uani 1 1 d . . .
Ag19 Ag 0.11999(9) 0.13511(12) 0.30838(14) 0.0334(5) Uani 1 1 d . . .
Ag20 Ag 0.0000 0.75531(12) 0.5000 0.0359(9) Uani 1 2 d S . .
Ag21 Ag 0.13654(8) 0.07920(12) 0.69004(13) 0.0254(5) Uani 1 1 d . . .
Ag22 Ag 0.18308(8) 0.29891(12) 0.50059(13) 0.0275(5) Uani 1 1 d . . .
Ag23 Ag 0.13807(10) 0.58101(14) 0.69459(15) 0.0377(6) Uani 1 1 d . . .
Ag24 Ag 0.11439(9) 0.33152(13) 0.29904(15) 0.0344(5) Uani 1 1 d . . .
Ag25 Ag 0.17871(9) 0.80621(13) 0.49757(14) 0.0354(6) Uani 1 1 d . . .
Ag26 Ag 0.23446(10) -0.01131(12) 0.69513(16) 0.0355(6) Uani 1 1 d . . .
Ag27 Ag 0.06950(9) -0.08011(13) 0.50210(14) 0.0324(5) Uani 1 1 d . . .
Ag28 Ag 0.11639(9) 0.83861(13) 0.29385(13) 0.0288(5) Uani 1 1 d . . .
Ag29 Ag 0.24814(8) 0.14561(12) 0.50095(13) 0.0336(5) Uani 1 1 d . . .
Ag30 Ag 0.0000 0.29311(12) 0.5000 0.0361(8) Uani 1 2 d S . .
Ag31 Ag 0.24920(10) 0.45410(16) 0.50182(16) 0.0342(6) Uani 1 1 d . . .
Ag32 Ag 0.0000 0.10021(19) 0.5000 0.0378(8) Uani 1 2 d S . .
Ag33 Ag 0.07287(9) 0.42451(14) 0.50113(14) 0.0338(6) Uani 1 1 d . . .
Ag34 Ag 0.0000 0.56041(12) 0.5000 0.0327(9) Uani 1 2 d S . .
As1 As 0.08507(11) 0.23071(14) 0.07279(16) 0.0215(6) Uani 1 1 d . . .
As2 As 0.08052(12) 0.73071(16) 0.07368(17) 0.0252(7) Uani 1 1 d . . .
As3 As 0.16685(10) 0.49132(12) 0.92887(17) 0.0246(9) Uani 0.725(2) 1 d P . .
Sb3 Sb 0.16685(10) 0.49132(12) 0.92887(17) 0.0246(9) Uani 0.275(2) 1 d P . .
As4 As 0.16915(11) -0.00671(13) 0.92679(17) 0.0227(9) Uani 0.841(3) 1 d P . .
Sb4 Sb 0.16915(11) -0.00671(13) 0.92679(17) 0.0227(9) Uani 0.159(3) 1 d P . .
As5 As 0.24870(11) 0.73812(14) 0.28492(16) 0.0209(6) Uani 1 1 d . . .
As6 As 0.00017(10) 0.47742(13) 0.28575(16) 0.0221(8) Uani 0.789(3) 1 d P . .
Sb6 Sb 0.00017(10) 0.47742(13) 0.28575(16) 0.0221(8) Uani 0.211(3) 1 d P . .
As7 As 0.00117(10) -0.01881(13) 0.71472(17) 0.0222(9) Uani 0.838(2) 1 d P . .
Sb7 Sb 0.00117(10) -0.01881(13) 0.71472(17) 0.0222(9) Uani 0.162(2) 1 d P . .
As8 As 0.25063(11) 0.23852(15) 0.28472(18) 0.0251(7) Uani 1 1 d . . .
S1 S 0.0064(3) 0.7478(4) 0.1518(5) 0.0279(17) Uani 1 1 d . . .
S2 S 0.1173(2) 0.1155(4) 0.1524(4) 0.0243(15) Uani 1 1 d . . .
S3 S 0.2429(3) 0.4715(4) 0.8579(4) 0.0247(16) Uani 1 1 d . . .
S4 S 0.1350(2) 0.6087(3) 0.8548(4) 0.0181(12) Uani 1 1 d . . .
S5 S 0.0105(3) 0.2481(3) 0.1395(4) 0.0228(16) Uani 1 1 d . . .
S6 S 0.1257(3) -0.1116(3) 0.8734(4) 0.0231(14) Uani 1 1 d . . .
S7 S 0.1204(3) 0.3828(4) 0.8622(4) 0.0239(14) Uani 1 1 d . . .
S8 S 0.1226(3) 0.8454(3) 0.1288(4) 0.0218(15) Uani 1 1 d . . .
S9 S 0.1128(3) 0.6157(4) 0.1467(4) 0.0278(17) Uani 1 1 d . . .
S10 S 0.1259(3) 0.3399(4) 0.1333(4) 0.0263(16) Uani 1 1 d . . .
S11 S 0.2412(3) -0.0222(4) 0.8568(5) 0.0251(16) Uani 1 1 d . . .
S12 S 0.2541(2) 0.7060(4) -0.0035(4) 0.0268(17) Uani 1 1 d . . .
S13 S 0.1316(3) 0.1011(3) 0.8502(4) 0.0226(15) Uani 1 1 d . . .
S14 S 0.0000 0.5194(5) 0.0000 0.026(2) Uani 1 2 d S . .
S15 S 0.0000 0.0196(5) 0.0000 0.0225(19) Uani 1 2 d S . .
S16 S 0.2131(3) 0.8538(4) 0.3592(4) 0.0234(15) Uani 1 1 d . . .
S17 S 0.0752(3) -0.0205(3) 0.3541(4) 0.0254(17) Uani 1 1 d . . .
S18 S 0.0859(3) 0.7411(3) 0.4349(4) 0.0206(15) Uani 1 1 d . . .
S19 S 0.0829(2) 0.2334(3) 0.4367(4) 0.0185(13) Uani 1 1 d . . .
S20 S 0.1664(3) -0.0215(3) 0.5604(4) 0.0221(15) Uani 1 1 d . . .
S21 S 0.2128(2) 0.6207(4) 0.3507(4) 0.0190(12) Uani 1 1 d . . .
S22 S 0.0739(3) 0.4778(4) 0.3517(4) 0.0240(16) Uani 1 1 d . . .
S23 S 0.0438(3) -0.1278(4) 0.6518(4) 0.0272(16) Uani 1 1 d . . .
S24 S -0.0379(3) 0.3667(3) 0.3496(4) 0.0219(15) Uani 1 1 d . . .
S25 S -0.0367(3) 0.5928(3) 0.3544(4) 0.0255(15) Uani 1 1 d . . .
S26 S 0.1744(3) 0.2443(3) 0.6455(4) 0.0220(14) Uani 1 1 d . . .
S27 S 0.2113(3) 0.3538(4) 0.3565(4) 0.0239(16) Uani 1 1 d . . .
S28 S 0.2859(2) 0.6229(4) 0.6494(4) 0.0203(14) Uani 1 1 d . . .
S29 S -0.0342(3) 0.0945(3) 0.3608(4) 0.0293(17) Uani 1 1 d . . .
S30 S 0.1696(2) 0.7348(3) 0.6456(4) 0.0175(13) Uani 1 1 d . . .
S31 S 0.1612(3) 0.4833(3) 0.5620(4) 0.0232(16) Uani 1 1 d . . .
 
 
 
_diffrn_measured_fraction_theta_max    0.753
_diffrn_reflns_theta_full              34.76
_diffrn_measured_fraction_theta_full   0.653
_refine_diff_density_max    1.730
_refine_diff_density_min   -1.770
_refine_diff_density_rms    0.348
