# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AuAgTe4_HP
_database_code_depnum_ccdc_archive 'CCDC 2215501'
loop_
_audit_author_name
_audit_author_address
'Dongzhou Zhang'
;University of Hawaii
United States of America
;
_audit_update_record             
;
2023-05-27 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            sylvanite
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag0.75 Au1.25 Te4'
_chemical_formula_sum            'Ag0.77 Au1.23 Te4'
_chemical_formula_weight         835.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -1.1588 2.9793 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.3681 3.9413 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -1.7820 0.7359 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_H-M_alt        'P 1 2/m 1'
_space_group_name_Hall           '-P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   4.9261(16)
_cell_length_b                   4.030(4)
_cell_length_c                   6.996(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.06(2)
_cell_angle_gamma                90
_cell_volume                     138.89(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.952
_cell_measurement_theta_min      1.778
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.597
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.3160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.369
_diffrn_reflns_Laue_measured_fraction_max 0.243
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            354
_diffrn_reflns_point_group_measured_fraction_full 0.369
_diffrn_reflns_point_group_measured_fraction_max 0.243
_diffrn_reflns_theta_full        15.094
_diffrn_reflns_theta_max         22.952
_diffrn_reflns_theta_min         1.778
_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         10800000
_diffrn_measured_fraction_theta_full 0.369
_diffrn_measured_fraction_theta_max 0.243
_diffrn_measurement_device_type  'Advanced Photon Source 13-BM-C'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.434
_diffrn_standards_number         1
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                131
_reflns_number_total             228
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.683
_refine_diff_density_min         -4.219
_refine_diff_density_rms         1.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0948
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1853P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.2797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Ag02, Au02}
2. Uiso/Uaniso restraints and constraints
Uanis(Ag02) = Uanis(Au02)
3. Others
 Fixed Sof: Ag02(0.1875) Au02(0.0625)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.000000 0.000000 0.000000 0.0112(18) Uani 1 4 d S T P . .
Ag02 Ag 0.000000 0.500000 0.500000 0.012(3) Uani 0.75 4 d S T P . .
Au02 Au 0.000000 0.500000 0.500000 0.012(3) Uani 0.25 4 d S T P . .
Te03 Te -0.2919(8) 0.500000 -0.1655(4) 0.010(2) Uani 1 2 d S T P . .
Te04 Te -0.2974(8) 0.000000 0.3310(4) 0.014(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 Te03 2.732(3) . ?
Au01 Te03 2.732(3) 1_545 ?
Au01 Te03 2.732(3) 3_565 ?
Au01 Te03 2.732(3) 3 ?
Au01 Te04 2.741(3) . ?
Au01 Te04 2.741(3) 3 ?
Ag02 Te03 2.748(3) 3_565 ?
Ag02 Te03 2.748(3) 1_556 ?
Ag02 Te04 2.757(3) 3_566 ?
Ag02 Te04 2.757(3) 1_565 ?
Ag02 Te04 2.757(3) 3_556 ?
Ag02 Te04 2.757(3) . ?
Te03 Te03 3.095(5) 3_465 ?
Te03 Te04 3.080(6) 3_455 ?
Te03 Te04 3.080(6) 3_465 ?
Te04 Te04 3.096(5) 3_456 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Te03 Au01 Te03 84.96(14) . 3_565 ?
Te03 Au01 Te03 95.04(14) 3_565 3 ?
Te03 Au01 Te03 180.0 . 3 ?
Te03 Au01 Te03 95.04(14) . 1_545 ?
Te03 Au01 Te03 180.00(10) 3_565 1_545 ?
Te03 Au01 Te03 84.96(14) 1_545 3 ?
Te03 Au01 Te04 85.61(9) 1_545 3 ?
Te03 Au01 Te04 85.62(9) . 3 ?
Te03 Au01 Te04 85.61(9) 3 . ?
Te03 Au01 Te04 85.61(9) 3_565 . ?
Te03 Au01 Te04 94.39(9) 3_565 3 ?
Te03 Au01 Te04 94.39(9) 1_545 . ?
Te03 Au01 Te04 94.39(9) 3 3 ?
Te03 Au01 Te04 94.38(9) . . ?
Te04 Au01 Te04 180.0 . 3 ?
Te03 Ag02 Te03 180.0 3_565 1_556 ?
Te03 Ag02 Te04 85.02(9) 1_556 3_556 ?
Te03 Ag02 Te04 85.02(9) 3_565 . ?
Te03 Ag02 Te04 94.98(9) 3_565 3_566 ?
Te03 Ag02 Te04 94.98(9) 1_556 1_565 ?
Te03 Ag02 Te04 85.02(9) 1_556 3_566 ?
Te03 Ag02 Te04 94.98(9) 1_556 . ?
Te03 Ag02 Te04 94.98(9) 3_565 3_556 ?
Te03 Ag02 Te04 85.02(9) 3_565 1_565 ?
Te04 Ag02 Te04 180.0 3_556 1_565 ?
Te04 Ag02 Te04 86.08(14) 3_566 1_565 ?
Te04 Ag02 Te04 180.0 3_566 . ?
Te04 Ag02 Te04 86.08(14) 3_556 . ?
Te04 Ag02 Te04 93.92(14) 3_566 3_556 ?
Te04 Ag02 Te04 93.92(14) 1_565 . ?
Au01 Te03 Au01 95.04(14) 1_565 . ?
Au01 Te03 Ag02 94.89(9) . 1_554 ?
Au01 Te03 Ag02 94.89(9) 1_565 1_554 ?
Au01 Te03 Te03 91.81(10) 1_565 3_465 ?
Au01 Te03 Te03 91.81(10) . 3_465 ?
Au01 Te03 Te04 170.70(16) . 3_465 ?
Au01 Te03 Te04 91.25(7) . 3_455 ?
Au01 Te03 Te04 170.70(16) 1_565 3_455 ?
Au01 Te03 Te04 91.25(7) 1_565 3_465 ?
Ag02 Te03 Te03 170.1(2) 1_554 3_465 ?
Ag02 Te03 Te04 91.38(9) 1_554 3_465 ?
Ag02 Te03 Te04 91.38(9) 1_554 3_455 ?
Te04 Te03 Te03 81.13(16) 3_455 3_465 ?
Te04 Te03 Te03 81.13(16) 3_465 3_465 ?
Te04 Te03 Te04 81.72(19) 3_455 3_465 ?
Au01 Te04 Ag02 94.47(9) . . ?
Au01 Te04 Ag02 94.47(9) . 1_545 ?
Au01 Te04 Te03 91.95(9) . 3_455 ?
Au01 Te04 Te03 91.95(9) . 3_465 ?
Au01 Te04 Te04 172.2(2) . 3_456 ?
Ag02 Te04 Ag02 93.92(14) . 1_545 ?
Ag02 Te04 Te03 171.03(16) . 3_455 ?
Ag02 Te04 Te03 91.80(7) 1_545 3_455 ?
Ag02 Te04 Te03 171.03(16) 1_545 3_465 ?
Ag02 Te04 Te03 91.80(7) . 3_465 ?
Ag02 Te04 Te04 90.87(10) . 3_456 ?
Ag02 Te04 Te04 90.87(10) 1_545 3_456 ?
Te03 Te04 Te03 81.72(19) 3_455 3_465 ?
Te03 Te04 Te04 82.14(16) 3_455 3_456 ?
Te03 Te04 Te04 82.14(16) 3_465 3_456 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_AuAgTe4_HP          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.369 Why?  
RESPONSE: Completeness limited by DAC opening. This is unavoidable for high pressure research.
;
_vrf_PLAT971_AuAgTe4_HP          
;
PROBLEM: Check Calcd Resid. Dens.  1.21Ang From Te03            4.44 eA-3  
RESPONSE: Completeness limited by DAC opening, which creates artifacts in the residual map.
;
_vrf_PLAT972_AuAgTe4_HP          
;
PROBLEM: Check Calcd Resid. Dens.  2.07Ang From Au02           -3.88 eA-3  
RESPONSE: Completeness limited by DAC opening, which creates artifacts in the residual map.
;
_vrf_PLAT911_AuAgTe4_HP          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        160 Report
RESPONSE: Certain part of the reflections is missing due to geometry of high pressure DAC experiment.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crys2_P11
_database_code_depnum_ccdc_archive 'CCDC 2218994'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.757 Au1.243 Te4'
_chemical_formula_weight         836.9

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2

_cell_length_a                   8.94(3)
_cell_length_b                   4.479(13)
_cell_length_c                   14.68(5)
_cell_angle_alpha                90
_cell_angle_beta                 145.6(7)
_cell_angle_gamma                90
_cell_volume                     332(6)

_cell_formula_units_Z            2

_cell_measurement_reflns_used    202
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      10.56
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    8.3623
_exptl_crystal_F_000             684

_exptl_absorpt_coefficient_mu    13.202
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_T_max  1

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_cell_measurement_pressure       100
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            541
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         10.66
_diffrn_reflns_theta_full        10.66
_diffrn_measured_fraction_theta_max 0.44
_diffrn_measured_fraction_theta_full 0.44
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             296
_reflns_number_gt                217
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_gt          0.0794
_refine_ls_R_factor_all          0.0785
_refine_ls_wR_factor_ref         0.0806
_refine_ls_goodness_of_fit_ref   1.90
_refine_ls_goodness_of_fit_gt    2.23
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         296
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0048
_refine_ls_shift/su_mean         0.0013
_refine_diff_density_max         1.83
_refine_diff_density_min         -1.91
_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
Ag 0.0691 1.5677 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0631 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3601 2.2450 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'

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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.032(3) 2 1 d . . .
Ag1 Ag 0 0.5226(16) 0.25 Uani 0.045(6) 2 0.76(3) d . . .
Au2 Au 0 0.5226(16) 0.25 Uani 0.045(6) 2 0.24(3) d . . .
Te1 Te 0.2986(4) 0.0259(11) 0.0009(3) Uani 0.032(3) 4 1 d . . .
Te2 Te 0.2818(4) 0.4058(11) 0.2368(3) Uani 0.032(3) 4 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
Au1 Te1 . . 2.659(16) ?
Au1 Te1 . 3_555 2.659(16) ?
Au1 Te2 . . 2.70(5) ?
Au1 Te2 . 3_555 2.70(5) ?
Ag1 Au2 . . 0 ?
Ag1 Te2 . . 2.730(14) ?
Ag1 Te2 . 2_555 2.730(14) ?
Au2 Te2 . . 2.730(14) ?
Au2 Te2 . 2_555 2.730(14) ?

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
Te1 Au1 Te1 . . 3_555 180.0(5) ?
Te1 Au1 Te2 . . . 95.6(7) ?
Te1 Au1 Te2 . . 3_555 84.4(7) ?
Te1 Au1 Te2 3_555 . . 84.4(7) ?
Te1 Au1 Te2 3_555 . 3_555 95.6(7) ?
Te2 Au1 Te2 . . 3_555 180.0(5) ?
Au2 Ag1 Te2 . . . 0 ?
Au2 Ag1 Te2 . . 2_555 0 ?
Te2 Ag1 Te2 . . 2_555 157.9(3) ?
Ag1 Au2 Te2 . . . 0 ?
Ag1 Au2 Te2 . . 2_555 0 ?
Te2 Au2 Te2 . . 2_555 157.9(3) ?
Au1 Te2 Ag1 . . . 106.5(7) ?
Au1 Te2 Au2 . . . 106.5(7) ?
Ag1 Te2 Au2 . . . 0.0(5) ?


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

# 11. STRUCTURE-FACTOR LIST



# start Validation Reply Form
_vrf_PLAT029_crys2_P11           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.440 Why?  
RESPONSE: Completeness limited by DAC opening
;
_vrf_PLAT149_crys2_P11           
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.70 Degree
RESPONSE: This is a common and expected problem in collections of low 
symmetry crystals performed in the DAC, due to the limited number of 
available reflections
;
# end Validation Reply Form



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 1.889522 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       1  2     0.500000 0.000000 0.000000 0.000000
 0.015906 0.052976 0.010604-0.002239 0.007856-0.001084      0000111111
Ag1       2  2     0.378558 0.000000 0.522578 0.250000
 0.026724 0.082074 0.020004 0.000000 0.017855 0.000000      1010111010
Au2       1  2     0.121442 0.000000 0.522578 0.250000
 0.026724 0.082074 0.020004 0.000000 0.017855 0.000000      0000000000
Te1       3  2     1.000000 0.298605 0.025932 0.000941
 0.015638 0.052784 0.011474 0.000917 0.008068 0.001532      0111111111
Te2       3  2     1.000000 0.281815 0.405824 0.236830
 0.014916 0.054013 0.010175 0.001040 0.006955 0.002159      0111111111
----------------------------   s.u. block   ----------------------------
 0.019887 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.001169 0.004465 0.001252 0.001037 0.001070 0.000936
Ag1                0.013866 0.000000 0.001591 0.000000
 0.002319 0.009045 0.002360 0.000000 0.002047 0.000000
Au2                0.013866 0.000000 0.001591 0.000000
 0.002319 0.009045 0.002360 0.000000 0.002047 0.000000
Te1                0.000000 0.000433 0.001058 0.000271
 0.001293 0.005181 0.001417 0.001244 0.001198 0.001153
Te2                0.000000 0.000431 0.001125 0.000266
 0.001255 0.005547 0.001337 0.001286 0.001138 0.001175
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.990443 0.045179 0.052905      000  0  0  0
     2.19     1.01
max2      1  1     1.000000 0.201362 0.528106 0.294049      000  0  0  0
     2.41     0.98
max3      1  1     1.000000 0.787237 0.495846 0.196724      000  0  0  0
     2.45     0.96
max4      1  1     1.000000 0.206747 0.937928 0.045646      000  0  0  0
     2.52     0.95
max5      1  1     1.000000 0.112326 0.957922 0.136436      000  0  0  0
     2.10     0.84
max6      1  1     1.000000 0.013424 0.467184 0.202200      000  0  0  0
     1.62     0.80
max7      1  1     1.000000 0.699434 0.049146 0.051944      000  0  0  0
     2.21     0.79
max8      1  1     1.000000 0.989666 0.489546 0.298192      000  0  0  0
     1.63     0.79
max9      1  1     1.000000 0.299270 0.480199 0.199891      000  0  0  0
     2.13     0.77
max10     1  1     1.000000 0.088290 0.379167 0.205097      000  0  0  0
     1.60     0.76
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.608694 0.474432 0.161551      000  0  0  0
     2.77     1.06
min2      1  1     1.000000 0.392626-0.008575 0.089318      000  0  0  0
     3.14     0.99
min3      1  1     1.000000 0.315407 0.507132 0.162242      000  0  0  0
     2.38     0.95
min4      1  1     1.000000 0.508165 0.914571 0.006298      000  0  0  0
     2.09     0.89
min5      1  1     1.000000 0.492836 0.331206 0.246400      000  0  0  0
     1.96     0.86
min6      1  1     1.000000 0.696798 0.029057 0.095302      000  0  0  0
     2.36     0.80
min7      1  1     1.000000 0.853321 0.926371 0.054043      000  0  0  0
     1.81     0.73
min8      1  1     1.000000 0.502203 0.645738 0.252603      000  0  0  0
     1.76     0.73
min9      1  1     1.000000 0.125546 0.437902 0.174744      000  0  0  0
     1.93     0.70
min10     1  1     1.000000 0.585140 0.948339 0.202091      000  0  0  0
     1.71     0.68
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title aat_crys2_p11_e1_s_rrp_shelxt_a.res in p2/c
cell 8.9356 4.4791 14.6802 90 145.55 90
esdcell 0.0256 0.0126 0.0454 0 0.6962 0
spgroup P2/c 13 22
lattice P
symmetry x y z
symmetry -x y -z+1/2
symmetry -x -y -z
symmetry x -y z+1/2
unitsnumb 2
chemform Au1.243 Ag0.757 Te4
formtab -62
atom Au atradius 1.44 color 254178056
atom Ag atradius 1.44 color 183187189
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 2.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 skipbad 1 badref 8 uisolim 0
  restric Ag1 1 Au2
end refine
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crys2_P38
_database_code_depnum_ccdc_archive 'CCDC 2218995'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.786 Au1.214 Te4'
_chemical_formula_weight         834.3

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2

_cell_length_a                   8.87(2)
_cell_length_b                   4.446(11)
_cell_length_c                   14.54(4)
_cell_angle_alpha                90
_cell_angle_beta                 145.5(6)
_cell_angle_gamma                90
_cell_volume                     325(5)

_cell_formula_units_Z            2

_cell_measurement_reflns_used    204
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      10.61
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    8.5268
_exptl_crystal_F_000             682

_exptl_absorpt_coefficient_mu    13.486
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
;
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_T_max  0.007

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_cell_measurement_pressure       1400000
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            627
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         10.64
_diffrn_reflns_theta_full        10.64
_diffrn_measured_fraction_theta_max 0.48
_diffrn_measured_fraction_theta_full 0.48
_diffrn_reflns_av_R_equivalents  0.1703
_diffrn_reflns_av_unetI/netI     0.065
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             319
_reflns_number_gt                165
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_gt          0.0710
_refine_ls_R_factor_all          0.0953
_refine_ls_wR_factor_ref         0.0805
_refine_ls_goodness_of_fit_ref   1.50
_refine_ls_goodness_of_fit_gt    1.93
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         319
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0311
_refine_ls_shift/su_mean         0.0109
_refine_diff_density_max         1.89
_refine_diff_density_min         -2.01
_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
Ag 0.0691 1.5677 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0631 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3601 2.2450 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'

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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.051(3) 2 1 d . . .
Ag1 Ag 0 0.523(2) 0.25 Uani 0.057(6) 2 0.79(3) d . . .
Au2 Au 0 0.523(2) 0.25 Uani 0.057(6) 2 0.21(3) d . . .
Te1 Te 0.2995(4) 0.0235(14) -0.0006(3) Uani 0.051(3) 4 1 d . . .
Te2 Te 0.2844(5) 0.4139(14) 0.2364(3) Uani 0.052(3) 4 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
Au1 Te1 . . 2.665(14) ?
Au1 Te1 . 3_555 2.665(14) ?
Au1 Te2 . . 2.70(4) ?
Au1 Te2 . 3_555 2.70(4) ?
Ag1 Au2 . . 0 ?
Ag1 Te2 . . 2.731(13) ?
Ag1 Te2 . 2_555 2.731(13) ?
Au2 Te2 . . 2.731(13) ?
Au2 Te2 . 2_555 2.731(13) ?

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
Te1 Au1 Te1 . . 3_555 180.0(5) ?
Te1 Au1 Te2 . . . 95.1(6) ?
Te1 Au1 Te2 . . 3_555 84.9(6) ?
Te1 Au1 Te2 3_555 . . 84.9(6) ?
Te1 Au1 Te2 3_555 . 3_555 95.1(6) ?
Te2 Au1 Te2 . . 3_555 180.0(5) ?
Au2 Ag1 Te2 . . . 0 ?
Au2 Ag1 Te2 . . 2_555 0 ?
Te2 Ag1 Te2 . . 2_555 159.5(4) ?
Ag1 Au2 Te2 . . . 0 ?
Ag1 Au2 Te2 . . 2_555 0 ?
Te2 Au2 Te2 . . 2_555 159.5(4) ?
Au1 Te2 Ag1 . . . 105.3(6) ?
Au1 Te2 Au2 . . . 105.3(6) ?
Ag1 Te2 Au2 . . . 0.0(5) ?

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

# 11. STRUCTURE-FACTOR LIST



# start Validation Reply Form
_vrf_PLAT029_crys2_P38           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.480 Why?  
RESPONSE: Completeness limited by DAC opening
;
_vrf_PLAT149_crys2_P38           
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.60 Degree
RESPONSE: This is a common and expected problem in collections of low 
symmetry crystals performed in the DAC, due to the limited number of 
available reflections
;
# end Validation Reply Form



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 1.956295 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       1  2     0.500000 0.000000 0.000000 0.000000
 0.024473 0.095515 0.020752-0.002818 0.016286-0.001179      0000111111
Ag1       2  2     0.392792 0.000000 0.523124 0.250000
 0.032273 0.103834 0.030861 0.000000 0.025170 0.000000      1010111010
Au2       1  2     0.107208 0.000000 0.523124 0.250000
 0.032273 0.103834 0.030861 0.000000 0.025170 0.000000      0000000000
Te1       3  2     1.000000 0.299451 0.023476-0.000625
 0.024134 0.095610 0.020949-0.000882 0.016092-0.000792      0111111111
Te2       3  2     1.000000 0.284419 0.413873 0.236393
 0.024833 0.099088 0.019494-0.001109 0.015913-0.002665      0111111111
----------------------------   s.u. block   ----------------------------
 0.019678 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.001131 0.005690 0.001043 0.001314 0.000963 0.001373
Ag1                0.014384 0.000000 0.001981 0.000000
 0.002291 0.010328 0.002136 0.000000 0.001951 0.000000
Au2                0.014384 0.000000 0.001981 0.000000
 0.002291 0.010328 0.002136 0.000000 0.001951 0.000000
Te1                0.000000 0.000447 0.001413 0.000282
 0.001259 0.006736 0.001186 0.001536 0.001086 0.001634
Te2                0.000000 0.000451 0.001397 0.000273
 0.001269 0.006761 0.001180 0.001612 0.001078 0.001602
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.477293 0.513319 0.170629      000  0  0  0
     1.88     0.67
max2      1  1     1.000000 0.282979 0.024357 0.108932      000  0  0  0
     1.48     0.64
max3      1  1     1.000000 0.554093 0.686707 0.231397      000  0  0  0
     1.72     0.62
max4      1  1     1.000000 0.334819 0.736329 0.256145      000  0  0  0
     1.53     0.61
max5      1  1     1.000000 0.305800 0.688374 0.247118      000  0  0  0
     1.55     0.60
max6      1  1     1.000000 0.647630 0.746624 0.241912      000  0  0  0
     1.56     0.60
max7      1  1     1.000000 0.161439 0.678234 0.121955      000  0  0  0
     1.77     0.59
max8      1  1     1.000000 0.513186 0.132684 0.077183      000  0  0  0
     1.19     0.59
max9      1  1     1.000000 0.202737 0.865738 0.042768      000  0  0  0
     1.40     0.58
max10     1  1     1.000000 0.435119 0.356738 0.104158      000  0  0  0
     1.24     0.56
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.414531 0.095339 0.092099      000  0  0  0
     1.96     0.69
min2      1  1     1.000000 0.146545 0.623561 0.186041      000  0  0  0
     1.60     0.65
min3      1  1     1.000000 0.867869 0.002288 0.061306      000  0  0  0
     1.80     0.65
min4      1  1     1.000000 0.598009 0.354184 0.176694      000  0  0  0
     1.58     0.60
min5      1  1     1.000000 0.823924 0.620242 0.164957      000  0  0  0
     1.90     0.59
min6      1  1     1.000000 0.102594 0.408383 0.157665      000  0  0  0
     1.55     0.59
min7      1  1     1.000000 0.350918 0.524595 0.122087      000  0  0  0
     1.61     0.59
min8      1  1     1.000000 0.306349 0.690104 0.197953      000  0  0  0
     2.02     0.56
min9      1  1     1.000000 0.962855 0.602018 0.049999      000  0  0  0
     1.46     0.56
min10     1  1     1.000000-0.001445 0.708941 0.034917      000  0  0  0
     1.67     0.56
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title aat_crys2_p38_e1_s_rrp_shelxt_a.res in p2/c
cell 8.8662 4.4465 14.5362 90 145.456 90
esdcell 0.0218 0.0114 0.0361 0 0.5755 0
spgroup P2/c 13 22
lattice P
symmetry x y z
symmetry -x y -z+1/2
symmetry -x -y -z
symmetry x -y z+1/2
unitsnumb 2
chemform Au1.214 Ag0.786 Te4
formtab -62
atom Au atradius 1.44 color 254178056
atom Ag atradius 1.44 color 183187189
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 2.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 skipbad 1 badref 6 uisolim 0
  restric Ag1 1 Au2
end refine
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_crys2_P55
_database_code_depnum_ccdc_archive 'CCDC 2218996'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.739 Au1.261 Te4'
_chemical_formula_weight         838.5

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2

_cell_length_a                   8.73(2)
_cell_length_b                   4.292(11)
_cell_length_c                   14.26(4)
_cell_angle_alpha                90
_cell_angle_beta                 145.3(6)
_cell_angle_gamma                90
_cell_volume                     304(5)

_cell_formula_units_Z            2

_cell_measurement_reflns_used    198
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      10.66
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    9.1569
_exptl_crystal_F_000             685

_exptl_absorpt_coefficient_mu    14.441
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
;
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_T_max  0.006

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_cell_measurement_pressure       4600000
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            588
_diffrn_reflns_theta_min         1.7021
_diffrn_reflns_theta_max         10.6237
_diffrn_reflns_theta_full        10.6320
_diffrn_measured_fraction_theta_max 0.5337
_diffrn_measured_fraction_theta_full 0.5330
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             303
_reflns_number_gt                158
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_gt          0.0618
_refine_ls_R_factor_all          0.0781
_refine_ls_wR_factor_ref         0.0678
_refine_ls_goodness_of_fit_ref   1.38
_refine_ls_goodness_of_fit_gt    1.83
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         303
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0005
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.76
_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
Ag 0.0691 1.5677 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0631 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3601 2.2450 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'


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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.049(3) 2 1 d . . .
Ag1 Ag 0 0.5145(16) 0.25 Uani 0.048(5) 2 0.74(2) d . . .
Au2 Au 0 0.5145(16) 0.25 Uani 0.048(5) 2 0.26(2) d . . .
Te1 Te 0.2975(4) 0.0157(13) -0.0047(3) Uani 0.052(3) 4 1 d . . .
Te2 Te 0.2892(4) 0.4339(12) 0.2378(3) Uani 0.051(3) 4 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
Au1 Te1 . . 2.653(14) ?
Au1 Te1 . 3_555 2.653(14) ?
Au1 Te2 . . 2.70(4) ?
Au1 Te2 . 3_555 2.70(4) ?
Ag1 Au2 . . 0 ?
Ag1 Te2 . . 2.691(13) ?
Ag1 Te2 . 2_555 2.691(13) ?
Au2 Te2 . . 2.691(13) ?
Au2 Te2 . 2_555 2.691(13) ?

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
Te1 Au1 Te1 . . 3_555 180.0(5) ?
Te1 Au1 Te2 . . . 95.2(6) ?
Te1 Au1 Te2 . . 3_555 84.8(6) ?
Te1 Au1 Te2 3_555 . . 84.8(6) ?
Te1 Au1 Te2 3_555 . 3_555 95.2(6) ?
Te2 Au1 Te2 . . 3_555 180.0(5) ?
Au2 Ag1 Te2 . . . 0 ?
Au2 Ag1 Te2 . . 2_555 0 ?
Te2 Ag1 Te2 . . 2_555 165.2(3) ?
Ag1 Au2 Te2 . . . 0 ?
Ag1 Au2 Te2 . . 2_555 0 ?
Te2 Au2 Te2 . . 2_555 165.2(3) ?
Au1 Te2 Ag1 . . . 102.3(6) ?
Au1 Te2 Au2 . . . 102.3(6) ?
Ag1 Te2 Au2 . . . 0.0(5) ?

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

# 11. STRUCTURE-FACTOR LIST


# start Validation Reply Form
_vrf_PLAT149_crys2_P55           
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.60 Degree
RESPONSE: This is a common and expected problem in collections of low 
symmetry crystals performed in the DAC, due to the limited number of 
available reflections
;
# end Validation Reply Form



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 1.805723 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       1  2     0.500000 0.000000 0.000000 0.000000
 0.028783 0.091897 0.022481-0.002680 0.020096-0.002893      0000111111
Ag1       2  2     0.369379 0.000000 0.514499 0.250000
 0.037024 0.084084 0.031199 0.000000 0.029464 0.000000      1010111010
Au2       1  2     0.130621 0.000000 0.514499 0.250000
 0.037024 0.084084 0.031199 0.000000 0.029464 0.000000      0000000000
Te1       3  2     1.000000 0.297508 0.015660-0.004681
 0.027243 0.098237 0.021959 0.001718 0.018738 0.001786      0111111111
Te2       3  2     1.000000 0.289184 0.433940 0.237811
 0.028529 0.098348 0.021839-0.001290 0.019841-0.000464      0111111111
----------------------------   s.u. block   ----------------------------
 0.015068 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.001048 0.004897 0.000981 0.001246 0.000939 0.001141
Ag1                0.010616 0.000000 0.001607 0.000000
 0.001903 0.007807 0.001793 0.000000 0.001700 0.000000
Au2                0.010616 0.000000 0.001607 0.000000
 0.001903 0.007807 0.001793 0.000000 0.001700 0.000000
Te1                0.000000 0.000419 0.001281 0.000255
 0.001180 0.006009 0.001137 0.001437 0.001064 0.001379
Te2                0.000000 0.000422 0.001212 0.000256
 0.001176 0.005792 0.001086 0.001563 0.001048 0.001424
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.510115 0.005631 0.003671      000  0  0  0
     1.55     0.63
max2      1  1     1.000000 0.735081 0.498774 0.176380      000  0  0  0
     1.45     0.58
max3      1  1     1.000000 0.368710 0.430469 0.125841      000  0  0  0
     1.40     0.56
max4      1  1     1.000000 0.969039 0.966786 0.122962      000  0  0  0
     1.47     0.54
max5      1  1     1.000000 0.067834 0.539905 0.049680      000  0  0  0
     1.38     0.48
max6      1  1     1.000000 0.169902 0.019573 0.133985      000  0  0  0
     1.20     0.46
max7      1  1     1.000000 0.493580 0.397115 0.246292      000  0  0  0
     1.07     0.45
max8      1  1     1.000000 0.988667 0.462215 0.077335      000  0  0  0
     1.27     0.44
max9      1  1     1.000000 0.458888 0.380551 0.113914      000  0  0  0
     1.25     0.44
max10     1  1     1.000000 0.434921 0.066126 0.246615      000  0  0  0
     1.07     0.44
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.923109 0.551697 0.080776      000  0  0  0
     1.61     0.62
min2      1  1     1.000000 0.111337 0.510533 0.121356      000  0  0  0
     1.75     0.56
min3      1  1     1.000000 0.355119 0.386277 0.188608      000  0  0  0
     1.59     0.53
min4      1  1     1.000000 0.090110 0.191200 0.000222      000  0  0  0
     1.06     0.50
min5      1  1     1.000000 0.175585 0.965270 0.087752      000  0  0  0
     1.45     0.47
min6      1  1     1.000000 0.979812 0.927733 0.074565      000  0  0  0
     1.04     0.42
min7      1  1     1.000000 0.721520-0.011508 0.183730      000  0  0  0
     1.00     0.41
min8      1  1     1.000000 0.345582-0.006379 0.068705      000  0  0  0
     0.95     0.40
min9      1  1     1.000000 0.613748 0.906652 0.403731      000  0  0  0
     0.87     0.40
min10     1  1     1.000000 0.209490 0.625593 0.213804      000  0  0  0
     0.99     0.40
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title aat_crys2_p55_e1_s_rrp_shelxt_a.res in p2/c
cell 8.7278 4.2915 14.2609 90 145.296 90
esdcell 0.022 0.0112 0.0369 0 0.5932 0
spgroup P2/c 13 22
lattice P
symmetry x y z
symmetry -x y -z+1/2
symmetry -x -y -z
symmetry x -y z+1/2
unitsnumb 2
chemform Au1.261 Ag0.739 Te4
formtab -62
atom Au atradius 1.44 color 254178056
atom Ag atradius 1.44 color 183187189
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 2.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 uisolim 0
  restric Ag1 1 Au2
end refine
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D0p2
_database_code_depnum_ccdc_archive 'CCDC 2218997'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.773 Au1.227 Te4'
_chemical_formula_weight         835.5

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2

_cell_length_a                   8.8939(15)
_cell_length_b                   4.4919(6)
_cell_length_c                   14.684(2)
_cell_angle_alpha                90
_cell_angle_beta                 145.29(4)
_cell_angle_gamma                90
_cell_volume                     334.0(3)

_cell_formula_units_Z            2

_cell_measurement_reflns_used    571
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      15.02
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    8.3065
_exptl_crystal_F_000             683

_exptl_absorpt_coefficient_mu    13.127
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_T_max  0.01

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_cell_measurement_pressure       200000
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            937
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         15.3
_diffrn_reflns_theta_full        11.37
_diffrn_measured_fraction_theta_max 0.28
_diffrn_measured_fraction_theta_full 0.47
_diffrn_reflns_av_R_equivalents  0.0055
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             548
_reflns_number_gt                534
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_gt          0.0237
_refine_ls_R_factor_all          0.0168
_refine_ls_wR_factor_ref         0.0237
_refine_ls_goodness_of_fit_ref   1.59
_refine_ls_goodness_of_fit_gt    1.61
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         548
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.79
_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
Ag 0.0691 1.5678 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0632 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3602 2.2451 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'

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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.0187(3) 2 1 d . . .
Ag1 Ag 0 0.4770(2) 0.25 Uani 0.0283(6) 2 0.773(4) d . . .
Au2 Au 0 0.4770(2) 0.25 Uani 0.0283(6) 2 0.227(4) d . . .
Te1 Te 0.28137(5) 0.40286(16) 0.04499(3) Uani 0.0188(3) 4 1 d . . .
Te2 Te 0.29906(6) 0.02767(12) 0.29785(3) Uani 0.0194(3) 4 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
Au1 Te1 . . 2.6936(12) ?
Au1 Te1 . 3_555 2.6936(12) ?
Au1 Te2 . . 2.663(4) ?
Au1 Te2 . 3_555 2.663(4) ?
Ag1 Au2 . . 0 ?
Ag1 Te1 . 3_565 2.738(3) ?
Ag1 Te1 . 4_565 2.738(3) ?
Au2 Te1 . 3_565 2.738(3) ?
Au2 Te1 . 4_565 2.738(3) ?

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
Te1 Au1 Te1 . . 3_555 180.0(5) ?
Te1 Au1 Te2 . . . 95.37(5) ?
Te1 Au1 Te2 . . 3_555 84.63(5) ?
Te1 Au1 Te2 3_555 . . 84.63(5) ?
Te1 Au1 Te2 3_555 . 3_555 95.37(5) ?
Te2 Au1 Te2 . . 3_555 180.0(5) ?
Au2 Ag1 Te1 . . 3_565 0 ?
Au2 Ag1 Te1 . . 4_565 0 ?
Te1 Ag1 Te1 3_565 . 4_565 157.26(5) ?
Ag1 Au2 Te1 . . 3_565 0 ?
Ag1 Au2 Te1 . . 4_565 0 ?
Te1 Au2 Te1 3_565 . 4_565 157.26(5) ?
Au1 Te1 Ag1 . . 3_565 106.73(5) ?
Au1 Te1 Au2 . . 3_565 106.73(5) ?
Ag1 Te1 Au2 3_565 . 3_565 0.0(5) ?

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

# 11. STRUCTURE-FACTOR LIST



# start Validation Reply Form
_vrf_PLAT029_D0p2                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.470 Why?  
RESPONSE: Completeness limited by DAC opening
;
_vrf_PLAT731_D0p2                
;
PROBLEM: Bond    Calc   2.6633(6), Rep    2.663(4) ......          7 su-Rat
RESPONSE: No constrains/restrains were applied. The reported unit-cell s.u.'s 
are derived from the best-quality crystal structure data within our hardware 
capability. We assume this alert is raised from the unability of checkCIF/PLATON
to calculate correctly the esds.
;
# end Validation Reply Form


# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 2.015580 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       1  2     0.500000 0.000000 0.000000 0.000000
 0.018474 0.018558 0.018698-0.002645 0.015225-0.001972      0000111111
Ag1       2  2     0.386289 0.000000 0.476964 0.250000
 0.030535 0.032107 0.024075 0.000000 0.022803 0.000000      1010111010
Au2       1  2     0.113711 0.000000 0.476964 0.250000
 0.030535 0.032107 0.024075 0.000000 0.022803 0.000000      0000000000
Te1       3  2     1.000000 0.281371 0.402859 0.044991
 0.018373 0.018024 0.019164-0.000254 0.015253 0.000617      0111111111
Te2       3  2     1.000000 0.299060 0.027669 0.297848
 0.018922 0.019198 0.018748 0.000444 0.015250 0.000071      0111111111
----------------------------   s.u. block   ----------------------------
 0.005109 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.000122 0.000500 0.000121 0.000113 0.000102 0.000110
Ag1                0.001987 0.000000 0.000196 0.000000
 0.000240 0.000925 0.000227 0.000000 0.000200 0.000000
Au2                0.001987 0.000000 0.000196 0.000000
 0.000240 0.000925 0.000227 0.000000 0.000200 0.000000
Te1                0.000000 0.000049 0.000157 0.000030
 0.000132 0.000541 0.000129 0.000144 0.000111 0.000146
Te2                0.000000 0.000055 0.000123 0.000032
 0.000137 0.000573 0.000135 0.000149 0.000115 0.000146
--------------------------   Saved points   ----------------------------
    0
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title aat_d0p2_s_rrp_shelxt_a.res in p2/c
cell 8.8939 4.4919 14.6839 90 145.291 90
esdcell 0.0015 0.0006 0.0023 0 0.0373 0
spgroup P2/c 13 22
lattice P
symmetry x y z
symmetry -x y -z+1/2
symmetry -x -y -z
symmetry x -y z+1/2
unitsnumb 2
chemform Au1.227 Ag0.773 Te4
formtab -62
atom Au atradius 1.44 color 254178056
atom Ag atradius 1.44 color 183187189
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 2.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 uisolim 0
  restric Ag1 1 Au2
end refine
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S1
_database_code_depnum_ccdc_archive 'CCDC 2219002'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.786 Au1.214 Te4'
_chemical_formula_weight         834.3

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_Int_Tables_number      10

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z

_cell_length_a                   4.9430(4)
_cell_length_b                   4.023(2)
_cell_length_c                   7.0159(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.173(9)
_cell_angle_gamma                90
_cell_volume                     139.52(7)

_cell_formula_units_Z            1

_cell_measurement_reflns_used    267
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      14.54
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    9.93
_exptl_crystal_F_000             341

_exptl_absorpt_coefficient_mu    15.706
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  0.003


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_cell_measurement_pressure       9700000
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            458
_diffrn_reflns_theta_min         2.0964
_diffrn_reflns_theta_max         15.0260
_diffrn_reflns_theta_full        10.6323
_diffrn_measured_fraction_theta_max 0.2937
_diffrn_measured_fraction_theta_full 0.4648
_diffrn_reflns_av_R_equivalents  0.0012
_diffrn_reflns_av_unetI/netI     0.0023
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             258
_reflns_number_gt                252
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_gt          0.0369
_refine_ls_R_factor_all          0.0298
_refine_ls_wR_factor_ref         0.0369
_refine_ls_goodness_of_fit_ref   2.99
_refine_ls_goodness_of_fit_gt    3.03
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         258
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_number_constraints    4
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0448
_refine_ls_shift/su_mean         0.0166
_refine_diff_density_max         1.50
_refine_diff_density_min         -2.10
_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
Ag 0.0691 1.5678 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0632 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3602 2.2451 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'


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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.0202(5) 1 1 d . . .
Ag1 Ag 0 0.5 0.5 Uani 0.0203(8) 1 0.787(7) d . . .
Au2 Au 0 0.5 0.5 Uani 0.0203(8) 1 0.213(7) d . . .
Te1 Te 0.29859(14) 0 0.33005(6) Uani 0.0215(6) 2 1 d . . .
Te2 Te -0.29152(13) 0.5 0.16594(6) Uani 0.0218(6) 2 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
Au1 Te1 . . 2.7422(7) ?
Au1 Te1 . 2_555 2.7422(7) ?
Au1 Te2 . 1_545 2.7364(16) ?
Au1 Te2 . . 2.7364(16) ?
Au1 Te2 . 2_545 2.7364(16) ?
Au1 Te2 . 2_555 2.7364(16) ?
Ag1 Au2 . . 0 ?
Ag1 Te1 . . 2.7671(16) ?
Ag1 Te1 . 1_565 2.7671(16) ?
Ag1 Te1 . 2_556 2.7671(16) ?
Ag1 Te1 . 2_566 2.7671(16) ?
Ag1 Te2 . . 2.7476(6) ?
Ag1 Te2 . 2_556 2.7476(6) ?
Au2 Te1 . . 2.7671(16) ?
Au2 Te1 . 1_565 2.7671(16) ?
Au2 Te1 . 2_556 2.7671(16) ?
Au2 Te1 . 2_566 2.7671(16) ?
Au2 Te2 . . 2.7476(6) ?
Au2 Te2 . 2_556 2.7476(6) ?
Te1 Te1 . 2_656 3.1021(9) ?
Te1 Te2 . 1_545 3.7229(14) ?
Te1 Te2 . . 3.7229(14) ?
Te1 Te2 . 1_645 3.0807(15) ?
Te1 Te2 . 1_655 3.0807(15) ?
Te2 Te2 . 2_455 3.1049(9) ?
Te2 Te2 . 2_555 3.7105(10) ?

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
Te1 Au1 Te1 . . 2_555 180.0(5) ?
Te1 Au1 Te2 . . 1_545 85.613(15) ?
Te1 Au1 Te2 . . . 85.613(15) ?
Te1 Au1 Te2 . . 2_545 94.387(15) ?
Te1 Au1 Te2 . . 2_555 94.387(15) ?
Te1 Au1 Te2 2_555 . 1_545 94.387(15) ?
Te1 Au1 Te2 2_555 . . 94.387(15) ?
Te1 Au1 Te2 2_555 . 2_545 85.613(15) ?
Te1 Au1 Te2 2_555 . 2_555 85.613(15) ?
Te2 Au1 Te2 1_545 . . 94.63(3) ?
Te2 Au1 Te2 1_545 . 2_545 85.37(3) ?
Te2 Au1 Te2 1_545 . 2_555 180.0(5) ?
Te2 Au1 Te2 . . 2_545 180.0(5) ?
Te2 Au1 Te2 . . 2_555 85.37(3) ?
Te2 Au1 Te2 2_545 . 2_555 94.63(3) ?
Au2 Ag1 Te1 . . . 0 ?
Au2 Ag1 Te1 . . 1_565 0 ?
Au2 Ag1 Te1 . . 2_556 0 ?
Au2 Ag1 Te1 . . 2_566 0 ?
Au2 Ag1 Te2 . . . 0 ?
Au2 Ag1 Te2 . . 2_556 0 ?
Te1 Ag1 Te1 . . 1_565 93.26(3) ?
Te1 Ag1 Te1 . . 2_556 86.74(3) ?
Te1 Ag1 Te1 . . 2_566 180.0(5) ?
Te1 Ag1 Te2 . . . 84.922(15) ?
Te1 Ag1 Te2 . . 2_556 95.078(15) ?
Te1 Ag1 Te1 1_565 . 2_556 180.0(5) ?
Te1 Ag1 Te1 1_565 . 2_566 86.74(3) ?
Te1 Ag1 Te2 1_565 . . 84.922(15) ?
Te1 Ag1 Te2 1_565 . 2_556 95.078(15) ?
Te1 Ag1 Te1 2_556 . 2_566 93.26(3) ?
Te1 Ag1 Te2 2_556 . . 95.078(15) ?
Te1 Ag1 Te2 2_556 . 2_556 84.922(15) ?
Te1 Ag1 Te2 2_566 . . 95.078(15) ?
Te1 Ag1 Te2 2_566 . 2_556 84.922(15) ?
Te2 Ag1 Te2 . . 2_556 180.0(5) ?
Ag1 Au2 Te1 . . . 0 ?
Ag1 Au2 Te1 . . 1_565 0 ?
Ag1 Au2 Te1 . . 2_556 0 ?
Ag1 Au2 Te1 . . 2_566 0 ?
Ag1 Au2 Te2 . . . 0 ?
Ag1 Au2 Te2 . . 2_556 0 ?
Te1 Au2 Te1 . . 1_565 93.26(3) ?
Te1 Au2 Te1 . . 2_556 86.74(3) ?
Te1 Au2 Te1 . . 2_566 180.0(5) ?
Te1 Au2 Te2 . . . 84.922(15) ?
Te1 Au2 Te2 . . 2_556 95.078(15) ?
Te1 Au2 Te1 1_565 . 2_556 180.0(5) ?
Te1 Au2 Te1 1_565 . 2_566 86.74(3) ?
Te1 Au2 Te2 1_565 . . 84.922(15) ?
Te1 Au2 Te2 1_565 . 2_556 95.078(15) ?
Te1 Au2 Te1 2_556 . 2_566 93.26(3) ?
Te1 Au2 Te2 2_556 . . 95.078(15) ?
Te1 Au2 Te2 2_556 . 2_556 84.922(15) ?
Te1 Au2 Te2 2_566 . . 95.078(15) ?
Te1 Au2 Te2 2_566 . 2_556 84.922(15) ?
Te2 Au2 Te2 . . 2_556 180.0(5) ?
Au1 Te1 Ag1 . . 1_545 94.442(18) ?
Au1 Te1 Ag1 . . . 94.442(18) ?
Au1 Te1 Au2 . . 1_545 94.442(18) ?
Au1 Te1 Au2 . . . 94.442(18) ?
Au1 Te1 Te1 . . 2_656 172.63(3) ?
Au1 Te1 Te2 . . 1_545 47.128(14) ?
Au1 Te1 Te2 . . . 47.128(14) ?
Au1 Te1 Te2 . . 1_645 92.138(16) ?
Au1 Te1 Te2 . . 1_655 92.138(16) ?
Ag1 Te1 Ag1 1_545 . . 93.26(4) ?
Ag1 Te1 Au2 1_545 . 1_545 0.0(5) ?
Ag1 Te1 Au2 1_545 . . 93.26(4) ?
Ag1 Te1 Te1 1_545 . 2_656 90.614(14) ?
Ag1 Te1 Te2 1_545 . 1_545 47.318(15) ?
Ag1 Te1 Te2 1_545 . . 96.18(3) ?
Ag1 Te1 Te2 1_545 . 1_645 92.21(3) ?
Ag1 Te1 Te2 1_545 . 1_655 171.09(2) ?
Ag1 Te1 Au2 . . 1_545 93.26(4) ?
Ag1 Te1 Au2 . . . 0.0(5) ?
Ag1 Te1 Te1 . . 2_656 90.614(14) ?
Ag1 Te1 Te2 . . 1_545 96.18(3) ?
Ag1 Te1 Te2 . . . 47.318(15) ?
Ag1 Te1 Te2 . . 1_645 171.09(2) ?
Ag1 Te1 Te2 . . 1_655 92.21(3) ?
Au2 Te1 Au2 1_545 . . 93.26(4) ?
Au2 Te1 Te1 1_545 . 2_656 90.614(14) ?
Au2 Te1 Te2 1_545 . 1_545 47.318(15) ?
Au2 Te1 Te2 1_545 . . 96.18(3) ?
Au2 Te1 Te2 1_545 . 1_645 92.21(3) ?
Au2 Te1 Te2 1_545 . 1_655 171.09(2) ?
Au2 Te1 Te1 . . 2_656 90.614(14) ?
Au2 Te1 Te2 . . 1_545 96.18(3) ?
Au2 Te1 Te2 . . . 47.318(15) ?
Au2 Te1 Te2 . . 1_645 171.09(2) ?
Au2 Te1 Te2 . . 1_655 92.21(3) ?
Te1 Te1 Te2 2_656 . 1_545 137.583(17) ?
Te1 Te1 Te2 2_656 . . 137.583(17) ?
Te1 Te1 Te2 2_656 . 1_645 82.30(2) ?
Te1 Te1 Te2 2_656 . 1_655 82.30(2) ?
Te2 Te1 Te2 1_545 . . 65.41(3) ?
Te2 Te1 Te2 1_545 . 1_645 92.70(3) ?
Te2 Te1 Te2 1_545 . 1_655 138.83(2) ?
Te2 Te1 Te2 . . 1_645 138.83(2) ?
Te2 Te1 Te2 . . 1_655 92.70(3) ?
Te2 Te1 Te2 1_645 . 1_655 81.53(4) ?
Au1 Te2 Au1 . . 1_565 94.63(3) ?
Au1 Te2 Ag1 . . . 95.016(17) ?
Au1 Te2 Au2 . . . 95.016(17) ?
Au1 Te2 Te1 . . 1_455 91.54(3) ?
Au1 Te2 Te1 . . 1_465 170.65(2) ?
Au1 Te2 Te1 . . . 47.259(14) ?
Au1 Te2 Te1 . . 1_565 96.64(3) ?
Au1 Te2 Te2 . . 2_455 91.728(14) ?
Au1 Te2 Te2 . . 2_555 47.314(17) ?
Au1 Te2 Ag1 1_565 . . 95.016(17) ?
Au1 Te2 Au2 1_565 . . 95.016(17) ?
Au1 Te2 Te1 1_565 . 1_455 170.65(2) ?
Au1 Te2 Te1 1_565 . 1_465 91.54(3) ?
Au1 Te2 Te1 1_565 . . 96.64(3) ?
Au1 Te2 Te1 1_565 . 1_565 47.259(14) ?
Au1 Te2 Te2 1_565 . 2_455 91.728(14) ?
Au1 Te2 Te2 1_565 . 2_555 47.314(17) ?
Ag1 Te2 Au2 . . . 0.0(5) ?
Ag1 Te2 Te1 . . 1_455 91.433(16) ?
Ag1 Te2 Te1 . . 1_465 91.433(16) ?
Ag1 Te2 Te1 . . . 47.761(14) ?
Ag1 Te2 Te1 . . 1_565 47.761(14) ?
Ag1 Te2 Te2 . . 2_455 170.04(3) ?
Ag1 Te2 Te2 . . 2_555 97.41(2) ?
Au2 Te2 Te1 . . 1_455 91.433(16) ?
Au2 Te2 Te1 . . 1_465 91.433(16) ?
Au2 Te2 Te1 . . . 47.761(14) ?
Au2 Te2 Te1 . . 1_565 47.761(14) ?
Au2 Te2 Te2 . . 2_455 170.04(3) ?
Au2 Te2 Te2 . . 2_555 97.41(2) ?
Te1 Te2 Te1 1_455 . 1_465 81.53(3) ?
Te1 Te2 Te1 1_455 . . 92.70(3) ?
Te1 Te2 Te1 1_455 . 1_565 138.83(2) ?
Te1 Te2 Te2 1_455 . 2_455 81.052(19) ?
Te1 Te2 Te2 1_455 . 2_555 138.371(17) ?
Te1 Te2 Te1 1_465 . . 138.83(2) ?
Te1 Te2 Te1 1_465 . 1_565 92.70(3) ?
Te1 Te2 Te2 1_465 . 2_455 81.052(19) ?
Te1 Te2 Te2 1_465 . 2_555 138.371(17) ?
Te1 Te2 Te1 . . 1_565 65.41(3) ?
Te1 Te2 Te2 . . 2_455 138.558(16) ?
Te1 Te2 Te2 . . 2_555 65.466(16) ?
Te1 Te2 Te2 1_565 . 2_455 138.558(16) ?
Te1 Te2 Te2 1_565 . 2_555 65.466(16) ?
Te2 Te2 Te2 2_455 . 2_555 92.549(19) ?

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

# 11. STRUCTURE-FACTOR LIST


# start Validation Reply Form
_vrf_PLAT029_S1                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.465 Why?  
RESPONSE: Completeness limited by DAC opening
;
# end Validation Reply Form



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 3.604306 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       2  2     0.250000 0.000000 0.000000 0.000000
 0.023198 0.014656 0.022737 0.000000 0.000429 0.000000      0000111010
Ag1       1  2     0.196718 0.000000 0.500000 0.500000
 0.024534 0.013530 0.022698 0.000000 0.000164 0.000000      1000111010
Au2       2  2     0.053282 0.000000 0.500000 0.500000
 0.024534 0.013530 0.022698 0.000000 0.000164 0.000000      0000000000
Te1       3  2     0.500000 0.298586 0.000000 0.330052
 0.023605 0.016378 0.024627 0.000000 0.000408 0.000000      0101111010
Te2       3  2     0.500000-0.291520 0.500000 0.165941
 0.023333 0.018209 0.023926 0.000000 0.000035 0.000000      0101111010
----------------------------   s.u. block   ----------------------------
 0.022115 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.000258 0.001370 0.000283 0.000000 0.000206 0.000000
Ag1                0.001640 0.000000 0.000000 0.000000
 0.000406 0.002215 0.000462 0.000000 0.000336 0.000000
Au2                0.001640 0.000000 0.000000 0.000000
 0.000406 0.002215 0.000462 0.000000 0.000336 0.000000
Te1                0.000000 0.000137 0.000000 0.000060
 0.000292 0.001726 0.000321 0.000000 0.000221 0.000000
Te2                0.000000 0.000128 0.000000 0.000062
 0.000308 0.001724 0.000315 0.000000 0.000220 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.000000 0.500000 0.000000      000  0  0  0
   598.88   173.01
max2      1  1     1.000000 0.000000 0.000000 0.500000      000  0  0  0
   444.01   125.49
max3      1  1     1.000000 0.294312 0.500000 0.332633      000  0  0  0
   306.09    94.40
max4      1  1     1.000000 0.712089 0.000000 0.167242      000  0  0  0
   274.42    89.22
max5      1  1     1.000000 0.089187 0.000000 0.190515      000  0  0  0
    61.54    24.47
max6      1  1     1.000000 0.905294 0.500000 0.305719      000  0  0  0
    41.83    20.74
max7      1  1     1.000000 0.851002 0.500000 0.379335      000  0  0  0
    40.72    19.34
max8      1  1     1.000000 0.414524 0.000000 0.499704      000  0  0  0
    37.10    18.61
max9      1  1     1.000000 0.444617 0.500000 0.246947      000  0  0  0
    58.21    13.74
max10     1  1     1.000000 0.402120 0.500000 0.002861      000  0  0  0
    28.05    11.32
max11     1  1     1.000000 0.550710 0.500000 0.072212      000  0  0  0
    24.70     8.98
max12     1  1     1.000000 0.138040 0.500000 0.410394      000  0  0  0
    38.14     8.65
max13     1  1     1.000000 0.370352 0.500000 0.046941      000  0  0  0
    28.79     8.45
max14     1  1     1.000000 0.159445 0.000000 0.409218      000  0  0  0
    42.65     8.37
max15     1  1     1.000000 0.867775 0.000000 0.087557      000  0  0  0
    46.11     8.17
max16     1  1     1.000000 0.128893 0.265082 0.305734      000  0  0  0
    22.14     7.24
max17     1  1     1.000000 0.869243 0.238818 0.194093      000  0  0  0
    17.84     5.97
max18     1  1     1.000000 0.845553 0.500000 0.081441      000  0  0  0
    43.33     5.50
max19     1  1     1.000000 0.423327 0.256811 0.137542      000  0  0  0
    19.92     4.45
max20     1  1     1.000000 0.577963 0.224254 0.364383      000  0  0  0
    16.74     4.38
max21     1  1     1.000000 0.001363 0.253281 0.249826      000  0  0  0
    16.08     4.34
max22     1  1     1.000000 0.575466 0.500000 0.272807      000  0  0  0
    16.99     4.23
max23     1  1     1.000000 0.441156 0.000000 0.329349      000  0  0  0
    13.36     4.04
max24     1  1     1.000000 0.355517 0.000000 0.061082      000  0  0  0
    29.61     3.82
max25     1  1     1.000000 0.698606 0.000000 0.331201      000  0  0  0
    20.50     3.76
max26     1  1     1.000000 0.261349 0.500000 0.470692      000  0  0  0
    15.08     3.69
max27     1  1     1.000000 0.419043 0.000000 0.226234      000  0  0  0
    21.65     3.65
max28     1  1     1.000000 0.753783 0.229668 0.433508      000  0  0  0
    19.45     3.62
max29     1  1     1.000000 0.582141 0.500000 0.195820      000  0  0  0
    14.79     3.42
max30     1  1     1.000000 0.265007 0.234523 0.084863      000  0  0  0
    17.80     3.39
max31     1  1     1.000000 0.635259 0.500000 0.444226      000  0  0  0
    21.47     2.82
max32     1  1     1.000000 0.040010 0.000000 0.360003      000  0  0  0
    11.66     2.57
max33     1  1     1.000000 0.063013 0.500000 0.230890      000  0  0  0
    20.46     2.40
max34     1  1     1.000000 0.728874 0.500000 0.164713      000  0  0  0
    22.28     2.39
max35     1  1     1.000000 0.241065 0.500000 0.105862      000  0  0  0
     9.25     2.07
max36     1  1     1.000000 0.291602 0.000000 0.463129      000  0  0  0
    11.26     2.06
max37     1  1     1.000000 0.236449 0.147149-0.008670      000  0  0  0
     8.47     2.01
max38     1  1     1.000000 0.303848 0.500000 0.197507      000  0  0  0
    14.39     1.92
max39     1  1     1.000000 0.974271 0.000000 0.298601      000  0  0  0
    14.08     1.20
max40     1  1     1.000000 0.706012 0.500000 0.037624      000  0  0  0
     8.25     1.09
max41     1  1     1.000000 0.000000 0.500000 0.500000      000  0  0  0
     8.79     0.99
max42     1  1     1.000000 0.000000 0.000000 0.000000      000  0  0  0
     7.09     0.70
max43     1  1     1.000000 0.275896 0.000000 0.337050      000  0  0  0
     7.48     0.36
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title
cell 4.943 4.023 7.0159 90 90.1726 90
esdcell 0.0004 0.0021 0.0005 0 0.0088 0
spgroup P2/m 10 22
lattice P
symmetry x y z
symmetry -x y -z
symmetry -x -y -z
symmetry x -y z
unitsnumb 1
chemform Ag0.786 Au1.214 Te4
formtab -62
atom Ag atradius 1.44 color 183187189
atom Au atradius 1.44 color 254178056
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 3.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 uisolim 0
  restric Ag1 1 Au2
end refine
;





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D2p1
_database_code_depnum_ccdc_archive 'CCDC 2218998'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.771 Au1.229 Te4'
_chemical_formula_weight         835.6

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2

_cell_length_a                   8.8061(16)
_cell_length_b                   4.4049(8)
_cell_length_c                   14.526(3)
_cell_angle_alpha                90
_cell_angle_beta                 145.17(4)
_cell_angle_gamma                90
_cell_volume                     321.9(3)

_cell_formula_units_Z            2

_cell_measurement_reflns_used    492
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      14.17
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    8.6227
_exptl_crystal_F_000             683

_exptl_absorpt_coefficient_mu    13.625
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_T_max  0.042

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_cell_measurement_pressure       2100000
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            889
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         14.96
_diffrn_reflns_theta_full        11.33
_diffrn_measured_fraction_theta_max 0.28
_diffrn_measured_fraction_theta_full 0.45
_diffrn_reflns_av_R_equivalents  0.0041
_diffrn_reflns_av_unetI/netI     0.0059
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             511
_reflns_number_gt                495
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_gt          0.0260
_refine_ls_R_factor_all          0.0190
_refine_ls_wR_factor_ref         0.0261
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_goodness_of_fit_gt    1.84
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         511
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0141
_refine_ls_shift/su_mean         0.0020
_refine_diff_density_max         0.77
_refine_diff_density_min         -1.00
_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
Ag 0.0691 1.5678 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0632 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3602 2.2451 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'

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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.0132(3) 2 1 d . . .
Ag1 Ag 0 0.4781(2) 0.25 Uani 0.0199(6) 2 0.771(4) d . . .
Au2 Au 0 0.4781(2) 0.25 Uani 0.0199(6) 2 0.229(4) d . . .
Te1 Te 0.28445(5) 0.41255(18) 0.04730(3) Uani 0.0129(4) 4 1 d . . .
Te2 Te 0.29909(6) 0.02213(13) 0.29939(3) Uani 0.0137(4) 4 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
Au1 Te1 . . 2.6877(12) ?
Au1 Te1 . 3_555 2.6877(12) ?
Au1 Te2 . . 2.656(4) ?
Au1 Te2 . 3_555 2.656(4) ?
Ag1 Au2 . . 0 ?
Ag1 Te1 . 3_565 2.720(4) ?
Ag1 Te1 . 4_565 2.720(4) ?
Au2 Te1 . 3_565 2.720(4) ?
Au2 Te1 . 4_565 2.720(4) ?

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
Te1 Au1 Te1 . . 3_555 180.0(5) ?
Te1 Au1 Te2 . . . 95.34(5) ?
Te1 Au1 Te2 . . 3_555 84.66(5) ?
Te1 Au1 Te2 3_555 . . 84.66(5) ?
Te1 Au1 Te2 3_555 . 3_555 95.34(5) ?
Te2 Au1 Te2 . . 3_555 180.0(5) ?
Au2 Ag1 Te1 . . 3_565 0 ?
Au2 Ag1 Te1 . . 4_565 0 ?
Te1 Ag1 Te1 3_565 . 4_565 159.60(5) ?
Ag1 Au2 Te1 . . 3_565 0 ?
Ag1 Au2 Te1 . . 4_565 0 ?
Te1 Au2 Te1 3_565 . 4_565 159.60(5) ?
Au1 Te1 Ag1 . . 3_565 105.27(6) ?
Au1 Te1 Au2 . . 3_565 105.27(6) ?
Ag1 Te1 Au2 3_565 . 3_565 0.0(5) ?

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

# 11. STRUCTURE-FACTOR LIST



# start Validation Reply Form
_vrf_PLAT029_D2p1                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.450 Why?  
RESPONSE: Completeness limited by DAC opening
;
_vrf_PLAT731_D2p1                
;
PROBLEM: Bond    Calc   2.6562(6), Rep    2.656(4) ......          7 su-Rat
RESPONSE: No constrains/restrains were applied. The reported unit-cell s.u.'s 
are derived from the best-quality crystal structure data within our hardware 
capability. We assume this alert is raised from the unability of checkCIF/PLATON
to calculate correctly the esds.
;
# end Validation Reply Form


# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 2.130792 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       2  2     0.500000 0.000000 0.000000 0.000000
 0.014671 0.010215 0.014898-0.002574 0.012168-0.001992      0000111111
Ag1       1  2     0.385289 0.000000 0.478105 0.250000
 0.023828 0.019205 0.019091 0.000000 0.018078 0.000000      1010111010
Au2       2  2     0.114711 0.000000 0.478105 0.250000
 0.023828 0.019205 0.019091 0.000000 0.018078 0.000000      0000000000
Te1       3  2     1.000000 0.284451 0.412546 0.047295
 0.014207 0.008600 0.015108-0.000510 0.011898 0.000294      0111111111
Te2       3  2     1.000000 0.299091 0.022129 0.299388
 0.014875 0.010328 0.014907 0.000417 0.012032 0.000094      0111111111
----------------------------   s.u. block   ----------------------------
 0.006267 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.000133 0.000585 0.000133 0.000121 0.000112 0.000118
Ag1                0.001991 0.000000 0.000209 0.000000
 0.000241 0.001012 0.000232 0.000000 0.000201 0.000000
Au2                0.001991 0.000000 0.000209 0.000000
 0.000241 0.001012 0.000232 0.000000 0.000201 0.000000
Te1                0.000000 0.000052 0.000178 0.000032
 0.000143 0.000657 0.000144 0.000150 0.000122 0.000150
Te2                0.000000 0.000057 0.000134 0.000033
 0.000150 0.000666 0.000150 0.000157 0.000127 0.000153
--------------------------   Saved points   ----------------------------
    0
#------------------------------------------------------------------------
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.058338 0.166181 0.095544      000  0  0  0
     0.62     0.25
max2      1  1     1.000000 0.782683 0.001637 0.186803      000  0  0  0
     0.58     0.24
max3      1  1     1.000000 0.237595 0.036194 0.220738      000  0  0  0
     0.67     0.23
max4      1  1     1.000000 0.055442 0.286597 0.118258      000  0  0  0
     0.62     0.23
max5      1  1     1.000000 0.417381 0.797413 0.078468      000  0  0  0
     0.52     0.23
max6      1  1     1.000000 0.087858-0.004324 0.083899      000  0  0  0
     0.59     0.23
max7      1  1     1.000000 0.772962 0.449020 0.040614      000  0  0  0
     0.77     0.21
max8      1  1     1.000000 0.854340 0.551791 0.266785      000  0  0  0
     0.54     0.21
max9      1  1     1.000000 0.931243 0.769377 0.256168      000  0  0  0
     0.51     0.21
max10     1  1     1.000000 0.843074 0.548937 0.255060      000  0  0  0
     0.53     0.21
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.110966 0.007893 0.042693      000  0  0  0
     0.98     0.29
min2      1  1     1.000000 0.181249 0.015228 0.249275      000  0  0  0
     1.00     0.27
min3      1  1     1.000000 0.892148 0.483030 0.210199      000  0  0  0
     0.86     0.26
min4      1  1     1.000000 0.626262 0.038807 0.048025      000  0  0  0
     0.53     0.25
min5      1  1     1.000000 0.614825 0.057614 0.033762      000  0  0  0
     0.52     0.25
min6      1  1     1.000000 0.636460 0.018123 0.061713      000  0  0  0
     0.55     0.24
min7      1  1     1.000000 0.601281 0.068464 0.022361      000  0  0  0
     0.51     0.24
min8      1  1     1.000000 0.374386 0.520409 0.200439      000  0  0  0
     0.49     0.22
min9      1  1     1.000000 0.390606 0.404947 0.086774      000  0  0  0
     0.78     0.22
min10     1  1     1.000000 0.832311 0.575833 0.004709      000  0  0  0
     0.71     0.21
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title
cell 8.8061 4.4049 14.5261 90 145.166 90
esdcell 0.0016 0.0008 0.0025 0 0.0412 0
spgroup P2/c 13 22
lattice P
symmetry x y z
symmetry -x y -z+1/2
symmetry -x -y -z
symmetry x -y z+1/2
unitsnumb 2
chemform Ag0.771 Au1.229 Te4
formtab -62
atom Ag atradius 1.44 color 183187189
atom Au atradius 1.44 color 254178056
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 2.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 uisolim 0
  restric Ag1 1 Au2
end refine
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D7p2
_database_code_depnum_ccdc_archive 'CCDC 2219001'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.785 Au1.215 Te4'
_chemical_formula_weight         834.4

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_Int_Tables_number      10

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z

_cell_length_a                   4.9732(3)
_cell_length_b                   4.0560(14)
_cell_length_c                   7.0565(4)
_cell_angle_alpha                90
_cell_angle_beta                 89.872(6)
_cell_angle_gamma                90
_cell_volume                     142.34(5)

_cell_formula_units_Z            1

_cell_measurement_reflns_used    247
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      14.12
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    9.7341
_exptl_crystal_F_000             341

_exptl_absorpt_coefficient_mu    15.395
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_T_max  0.008

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_cell_measurement_pressure       7200000
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'


_diffrn_reflns_number            456
_diffrn_reflns_theta_min         2.0831
_diffrn_reflns_theta_max         14.9399
_diffrn_reflns_theta_full        10.6323
_diffrn_measured_fraction_theta_max 0.2986
_diffrn_measured_fraction_theta_full 0.4636
_diffrn_reflns_av_R_equivalents  0.0071
_diffrn_reflns_av_unetI/netI     0.0054
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             263
_reflns_number_gt                253
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_gt          0.0368
_refine_ls_R_factor_all          0.0273
_refine_ls_wR_factor_ref         0.0369
_refine_ls_goodness_of_fit_ref   2.48
_refine_ls_goodness_of_fit_gt    2.53
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         263
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_number_constraints    4
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0045
_refine_ls_shift/su_mean         0.0027
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.17
_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
Ag 0.0691 1.5678 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0632 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3602 2.2451 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'

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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.0174(4) 1 1 d . . .
Ag1 Ag 0 -0.5 -0.5 Uani 0.0182(7) 1 0.785(7) d . . .
Au2 Au 0 -0.5 -0.5 Uani 0.0182(7) 1 0.215(7) d . . .
Te1 Te 0.29771(13) 0 -0.32918(7) Uani 0.0194(6) 2 1 d . . .
Te2 Te -0.29000(13) -0.5 -0.16607(7) Uani 0.0191(6) 2 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
Au1 Te1 . . 2.7518(6) ?
Au1 Te1 . 2_555 2.7518(6) ?
Au1 Te2 . . 2.7520(11) ?
Au1 Te2 . 1_565 2.7520(11) ?
Au1 Te2 . 2_555 2.7520(11) ?
Au1 Te2 . 2_565 2.7520(11) ?
Ag1 Au2 . . 0 ?
Ag1 Te1 . 1_545 2.7867(11) ?
Ag1 Te1 . . 2.7867(11) ?
Ag1 Te1 . 2_544 2.7867(11) ?
Ag1 Te1 . 2_554 2.7867(11) ?
Ag1 Te2 . . 2.7599(6) ?
Ag1 Te2 . 2_554 2.7599(6) ?
Au2 Te1 . 1_545 2.7867(11) ?
Au2 Te1 . . 2.7867(11) ?
Au2 Te1 . 2_544 2.7867(11) ?
Au2 Te1 . 2_554 2.7867(11) ?
Au2 Te2 . . 2.7599(6) ?
Au2 Te2 . 2_554 2.7599(6) ?
Te1 Te1 . 2_654 3.1366(9) ?
Te1 Te2 . . 3.7370(11) ?
Te1 Te2 . 1_565 3.7370(11) ?
Te1 Te2 . 1_655 3.1068(11) ?
Te1 Te2 . 1_665 3.1068(11) ?
Te2 Te2 . 2_455 3.1360(9) ?
Te2 Te2 . 2_555 3.7207(9) ?

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
Te1 Au1 Te1 . . 2_555 180.0(5) ?
Te1 Au1 Te2 . . . 85.528(15) ?
Te1 Au1 Te2 . . 1_565 85.528(15) ?
Te1 Au1 Te2 . . 2_555 94.472(15) ?
Te1 Au1 Te2 . . 2_565 94.472(15) ?
Te1 Au1 Te2 2_555 . . 94.472(15) ?
Te1 Au1 Te2 2_555 . 1_565 94.472(15) ?
Te1 Au1 Te2 2_555 . 2_555 85.528(15) ?
Te1 Au1 Te2 2_555 . 2_565 85.528(15) ?
Te2 Au1 Te2 . . 1_565 94.94(2) ?
Te2 Au1 Te2 . . 2_555 85.06(2) ?
Te2 Au1 Te2 . . 2_565 180.0(5) ?
Te2 Au1 Te2 1_565 . 2_555 180.0(5) ?
Te2 Au1 Te2 1_565 . 2_565 85.06(2) ?
Te2 Au1 Te2 2_555 . 2_565 94.94(2) ?
Au2 Ag1 Te1 . . 1_545 0 ?
Au2 Ag1 Te1 . . . 0 ?
Au2 Ag1 Te1 . . 2_544 0 ?
Au2 Ag1 Te1 . . 2_554 0 ?
Au2 Ag1 Te2 . . . 0 ?
Au2 Ag1 Te2 . . 2_554 0 ?
Te1 Ag1 Te1 1_545 . . 93.39(2) ?
Te1 Ag1 Te1 1_545 . 2_544 86.61(2) ?
Te1 Ag1 Te1 1_545 . 2_554 180.0(5) ?
Te1 Ag1 Te2 1_545 . . 84.711(15) ?
Te1 Ag1 Te2 1_545 . 2_554 95.289(15) ?
Te1 Ag1 Te1 . . 2_544 180.0(5) ?
Te1 Ag1 Te1 . . 2_554 86.61(2) ?
Te1 Ag1 Te2 . . . 84.711(15) ?
Te1 Ag1 Te2 . . 2_554 95.289(15) ?
Te1 Ag1 Te1 2_544 . 2_554 93.39(2) ?
Te1 Ag1 Te2 2_544 . . 95.289(15) ?
Te1 Ag1 Te2 2_544 . 2_554 84.711(15) ?
Te1 Ag1 Te2 2_554 . . 95.289(15) ?
Te1 Ag1 Te2 2_554 . 2_554 84.711(15) ?
Te2 Ag1 Te2 . . 2_554 180.0(5) ?
Ag1 Au2 Te1 . . 1_545 0 ?
Ag1 Au2 Te1 . . . 0 ?
Ag1 Au2 Te1 . . 2_544 0 ?
Ag1 Au2 Te1 . . 2_554 0 ?
Ag1 Au2 Te2 . . . 0 ?
Ag1 Au2 Te2 . . 2_554 0 ?
Te1 Au2 Te1 1_545 . . 93.39(2) ?
Te1 Au2 Te1 1_545 . 2_544 86.61(2) ?
Te1 Au2 Te1 1_545 . 2_554 180.0(5) ?
Te1 Au2 Te2 1_545 . . 84.711(15) ?
Te1 Au2 Te2 1_545 . 2_554 95.289(15) ?
Te1 Au2 Te1 . . 2_544 180.0(5) ?
Te1 Au2 Te1 . . 2_554 86.61(2) ?
Te1 Au2 Te2 . . . 84.711(15) ?
Te1 Au2 Te2 . . 2_554 95.289(15) ?
Te1 Au2 Te1 2_544 . 2_554 93.39(2) ?
Te1 Au2 Te2 2_544 . . 95.289(15) ?
Te1 Au2 Te2 2_544 . 2_554 84.711(15) ?
Te1 Au2 Te2 2_554 . . 95.289(15) ?
Te1 Au2 Te2 2_554 . 2_554 84.711(15) ?
Te2 Au2 Te2 . . 2_554 180.0(5) ?
Au1 Te1 Ag1 . . . 94.574(17) ?
Au1 Te1 Ag1 . . 1_565 94.574(17) ?
Au1 Te1 Au2 . . . 94.574(17) ?
Au1 Te1 Au2 . . 1_565 94.574(17) ?
Au1 Te1 Te1 . . 2_654 172.65(3) ?
Au1 Te1 Te2 . . . 47.238(13) ?
Au1 Te1 Te2 . . 1_565 47.238(13) ?
Au1 Te1 Te2 . . 1_655 92.382(17) ?
Au1 Te1 Te2 . . 1_665 92.382(17) ?
Ag1 Te1 Ag1 . . 1_565 93.39(3) ?
Ag1 Te1 Au2 . . . 0.0(5) ?
Ag1 Te1 Au2 . . 1_565 93.39(3) ?
Ag1 Te1 Te1 . . 2_654 90.462(15) ?
Ag1 Te1 Te2 . . . 47.341(13) ?
Ag1 Te1 Te2 . . 1_565 96.44(2) ?
Ag1 Te1 Te2 . . 1_655 92.12(2) ?
Ag1 Te1 Te2 . . 1_665 170.75(2) ?
Ag1 Te1 Au2 1_565 . . 93.39(3) ?
Ag1 Te1 Au2 1_565 . 1_565 0.0(5) ?
Ag1 Te1 Te1 1_565 . 2_654 90.462(15) ?
Ag1 Te1 Te2 1_565 . . 96.44(2) ?
Ag1 Te1 Te2 1_565 . 1_565 47.341(13) ?
Ag1 Te1 Te2 1_565 . 1_655 170.75(2) ?
Ag1 Te1 Te2 1_565 . 1_665 92.12(2) ?
Au2 Te1 Au2 . . 1_565 93.39(3) ?
Au2 Te1 Te1 . . 2_654 90.462(15) ?
Au2 Te1 Te2 . . . 47.341(13) ?
Au2 Te1 Te2 . . 1_565 96.44(2) ?
Au2 Te1 Te2 . . 1_655 92.12(2) ?
Au2 Te1 Te2 . . 1_665 170.75(2) ?
Au2 Te1 Te1 1_565 . 2_654 90.462(15) ?
Au2 Te1 Te2 1_565 . . 96.44(2) ?
Au2 Te1 Te2 1_565 . 1_565 47.341(13) ?
Au2 Te1 Te2 1_565 . 1_655 170.75(2) ?
Au2 Te1 Te2 1_565 . 1_665 92.12(2) ?
Te1 Te1 Te2 2_654 . . 137.446(16) ?
Te1 Te1 Te2 2_654 . 1_565 137.446(16) ?
Te1 Te1 Te2 2_654 . 1_655 82.07(2) ?
Te1 Te1 Te2 2_654 . 1_665 82.07(2) ?
Te2 Te1 Te2 . . 1_565 65.73(2) ?
Te2 Te1 Te2 . . 1_655 92.75(2) ?
Te2 Te1 Te2 . . 1_665 139.16(2) ?
Te2 Te1 Te2 1_565 . 1_655 139.16(2) ?
Te2 Te1 Te2 1_565 . 1_665 92.75(2) ?
Te2 Te1 Te2 1_655 . 1_665 81.50(3) ?
Au1 Te2 Au1 1_545 . . 94.94(3) ?
Au1 Te2 Ag1 1_545 . . 95.176(17) ?
Au1 Te2 Au2 1_545 . . 95.176(17) ?
Au1 Te2 Te1 1_545 . 1_445 91.36(2) ?
Au1 Te2 Te1 1_545 . 1_455 170.30(2) ?
Au1 Te2 Te1 1_545 . 1_545 47.233(13) ?
Au1 Te2 Te1 1_545 . . 96.94(2) ?
Au1 Te2 Te2 1_545 . 2_455 91.751(15) ?
Au1 Te2 Te2 1_545 . 2_555 47.469(14) ?
Au1 Te2 Ag1 . . . 95.176(17) ?
Au1 Te2 Au2 . . . 95.176(17) ?
Au1 Te2 Te1 . . 1_445 170.30(2) ?
Au1 Te2 Te1 . . 1_455 91.36(2) ?
Au1 Te2 Te1 . . 1_545 96.94(2) ?
Au1 Te2 Te1 . . . 47.233(13) ?
Au1 Te2 Te2 . . 2_455 91.751(15) ?
Au1 Te2 Te2 . . 2_555 47.469(14) ?
Ag1 Te2 Au2 . . . 0.0(5) ?
Ag1 Te2 Te1 . . 1_445 91.590(17) ?
Ag1 Te2 Te1 . . 1_455 91.590(17) ?
Ag1 Te2 Te1 . . 1_545 47.948(13) ?
Ag1 Te2 Te1 . . . 47.948(13) ?
Ag1 Te2 Te2 . . 2_455 169.74(3) ?
Ag1 Te2 Te2 . . 2_555 97.67(2) ?
Au2 Te2 Te1 . . 1_445 91.590(17) ?
Au2 Te2 Te1 . . 1_455 91.590(17) ?
Au2 Te2 Te1 . . 1_545 47.948(13) ?
Au2 Te2 Te1 . . . 47.948(13) ?
Au2 Te2 Te2 . . 2_455 169.74(3) ?
Au2 Te2 Te2 . . 2_555 97.67(2) ?
Te1 Te2 Te1 1_445 . 1_455 81.50(3) ?
Te1 Te2 Te1 1_445 . 1_545 92.75(2) ?
Te1 Te2 Te1 1_445 . . 139.16(2) ?
Te1 Te2 Te2 1_445 . 2_455 80.67(2) ?
Te1 Te2 Te2 1_445 . 2_555 138.295(14) ?
Te1 Te2 Te1 1_455 . 1_545 139.16(2) ?
Te1 Te2 Te1 1_455 . . 92.75(2) ?
Te1 Te2 Te2 1_455 . 2_455 80.67(2) ?
Te1 Te2 Te2 1_455 . 2_555 138.295(14) ?
Te1 Te2 Te1 1_545 . . 65.73(2) ?
Te1 Te2 Te2 1_545 . 2_455 138.536(15) ?
Te1 Te2 Te2 1_545 . 2_555 65.614(16) ?
Te1 Te2 Te2 . . 2_455 138.536(15) ?
Te1 Te2 Te2 . . 2_555 65.614(16) ?
Te2 Te2 Te2 2_455 . 2_555 92.59(2) ?

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

# 11. STRUCTURE-FACTOR LIST


# start Validation Reply Form
_vrf_PLAT029_D7p2                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.480 Why?  
RESPONSE: Completeness limited by DAC opening
;
# end Validation Reply Form



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 3.785035 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       2  2     0.250000 0.000000 0.000000 0.000000
 0.018128 0.015887 0.018133 0.000000-0.000508 0.000000      0000111010
Ag1       1  2     0.196266 0.000000-0.500000-0.500000
 0.019654 0.016956 0.017874 0.000000-0.000165 0.000000      1000111010
Au2       2  2     0.053734 0.000000-0.500000-0.500000
 0.019654 0.016956 0.017874 0.000000-0.000165 0.000000      0000000000
Te1       3  2     0.500000 0.297711 0.000000-0.329181
 0.018628 0.018875 0.020732 0.000000-0.000582 0.000000      0101111010
Te2       3  2     0.500000-0.289998-0.500000-0.166072
 0.018241 0.019023 0.019897 0.000000-0.000245 0.000000      0101111010
----------------------------   s.u. block   ----------------------------
 0.020826 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.000245 0.001292 0.000281 0.000000 0.000196 0.000000
Ag1                0.001693 0.000000 0.000000 0.000000
 0.000391 0.002108 0.000459 0.000000 0.000320 0.000000
Au2                0.001693 0.000000 0.000000 0.000000
 0.000391 0.002108 0.000459 0.000000 0.000320 0.000000
Te1                0.000000 0.000134 0.000000 0.000072
 0.000283 0.001683 0.000326 0.000000 0.000224 0.000000
Te2                0.000000 0.000129 0.000000 0.000073
 0.000295 0.001663 0.000318 0.000000 0.000222 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.358239 0.000000 0.164041      000  0  0  0
   579.56   157.98
max2      1  1     1.000000 0.643575 0.500000 0.331557      000  0  0  0
   461.80   122.98
max3      1  1     1.000000 0.046918 0.500000-0.001711      000  0  0  0
   181.13    72.56
max4      1  1     1.000000 0.060684 0.000000 0.500334      000  0  0  0
   168.36    62.60
max5      1  1     1.000000 0.274449 0.500000 0.346553      000  0  0  0
    61.32    24.71
max6      1  1     1.000000 0.562473 0.500000 0.024413      000  0  0  0
    47.69    19.53
max7      1  1     1.000000 0.436378 0.000000 0.482580      000  0  0  0
    48.40    19.34
max8      1  1     1.000000 0.729789 0.000000 0.129316      000  0  0  0
    47.99    16.47
max9      1  1     1.000000 0.135511 0.500000 0.333708      000  0  0  0
    31.42    12.66
max10     1  1     1.000000 0.767903 0.000000 0.436293      000  0  0  0
    48.49    11.35
max11     1  1     1.000000 0.806402 0.500000 0.405514      000  0  0  0
    51.76    11.17
max12     1  1     1.000000 0.888307 0.000000 0.172862      000  0  0  0
    29.28    10.99
max13     1  1     1.000000 0.199009 0.000000 0.081999      000  0  0  0
    50.58    10.81
max14     1  1     1.000000 0.487078 0.500000 0.253125      000  0  0  0
    50.47     8.89
max15     1  1     1.000000 0.222759 0.191863 0.483631      000  0  0  0
    27.22     8.24
max16     1  1     1.000000 0.760802 0.266614 0.022293      000  0  0  0
    26.40     8.17
max17     1  1     1.000000 0.237273 0.500000 0.068592      000  0  0  0
    36.46     7.56
max18     1  1     1.000000 0.845480 0.346954 0.306431      000  0  0  0
    25.63     7.10
max19     1  1     1.000000 0.516693 0.000000 0.244106      000  0  0  0
    45.76     6.64
max20     1  1     1.000000 0.126276 0.266758 0.173469      000  0  0  0
    15.56     5.64
max21     1  1     1.000000 0.588191 0.000000 0.057879      000  0  0  0
    28.89     5.63
max22     1  1     1.000000 0.084067 0.500000 0.171723      000  0  0  0
    19.40     5.53
max23     1  1     1.000000 0.885557 0.198797 0.259693      000  0  0  0
    20.96     5.46
max24     1  1     1.000000 0.254502 0.000000 0.440001      000  0  0  0
    19.11     5.34
max25     1  1     1.000000 0.083676 0.000000-0.008030      000  0  0  0
    35.09     5.11
max26     1  1     1.000000 0.757595 0.149450 0.365717      000  0  0  0
    20.95     5.07
max27     1  1     1.000000 0.402122 0.226565 0.391736      000  0  0  0
    19.97     5.02
max28     1  1     1.000000 0.592488 0.281839 0.106024      000  0  0  0
    19.01     4.96
max29     1  1     1.000000 0.111114 0.310547 0.245986      000  0  0  0
    16.87     4.88
max30     1  1     1.000000 0.902268 0.170243 0.088590      000  0  0  0
    16.44     4.68
max31     1  1     1.000000 0.793620 0.000000 0.324223      000  0  0  0
    18.85     4.38
max32     1  1     1.000000 0.714420 0.500000 0.102700      000  0  0  0
    32.40     4.37
max33     1  1     1.000000 0.408560 0.064863 0.285564      000  0  0  0
    16.90     4.32
max34     1  1     1.000000 0.644901 0.106391 0.189791      000  0  0  0
    15.70     4.29
max35     1  1     1.000000 0.126105 0.323691 0.410352      000  0  0  0
    14.85     3.95
max36     1  1     1.000000 0.316710 0.000000 0.025527      000  0  0  0
    20.44     3.88
max37     1  1     1.000000 0.390092 0.500000 0.480933      000  0  0  0
    26.74     3.85
max38     1  1     1.000000 0.388619 0.000000 0.296472      000  0  0  0
    17.92     3.80
max39     1  1     1.000000 0.516126 0.000000 0.343032      000  0  0  0
    13.44     3.73
max40     1  1     1.000000 0.080770 0.500000 0.470879      000  0  0  0
    23.94     3.18
max41     1  1     1.000000 0.967260 0.000000 0.308592      000  0  0  0
     9.34     2.82
max42     1  1     1.000000 0.481734 0.353977 0.356914      000  0  0  0
    15.65     2.81
max43     1  1     1.000000 0.081601 0.000000 0.113870      000  0  0  0
    15.33     2.74
max44     1  1     1.000000 0.034293 0.000000 0.359964      000  0  0  0
    19.52     2.71
max45     1  1     1.000000 0.630885 0.000000 0.332156      000  0  0  0
    16.18     2.58
max46     1  1     1.000000 0.044394 0.110103 0.138402      000  0  0  0
    10.37     2.38
max47     1  1     1.000000-0.000897 0.000000 0.238415      000  0  0  0
     8.57     2.08
max48     1  1     1.000000 0.363847 0.500000 0.164883      000  0  0  0
    19.38     1.93
max49     1  1     1.000000 0.908998 0.500000 0.396225      000  0  0  0
    14.54     1.92
max50     1  1     1.000000 0.011100 0.500000 0.267631      000  0  0  0
     9.79     1.88
max51     1  1     1.000000 0.946399 0.500000 0.137993      000  0  0  0
    14.82     1.27
max52     1  1     1.000000 0.919813 0.363815 0.201208      000  0  0  0
     8.03     0.98
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title
cell 4.9732 4.056 7.0565 90 89.8719 90
esdcell 0.0003 0.0014 0.0004 0 0.0059 0
spgroup P2/m 10 22
lattice P
symmetry x y z
symmetry -x y -z
symmetry -x -y -z
symmetry x -y z
unitsnumb 1
chemform Ag0.785 Au1.215 Te4
formtab -62
atom Ag atradius 1.44 color 183187189
atom Au atradius 1.44 color 254178056
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 3.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 uisolim 0
  restric Ag1 1 Au2
end refine
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D3p4
_database_code_depnum_ccdc_archive 'CCDC 2218999'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.764 Au1.236 Te4'
_chemical_formula_weight         836.3

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2

_cell_length_a                   8.7375(17)
_cell_length_b                   4.3371(8)
_cell_length_c                   14.403(3)
_cell_angle_alpha                90
_cell_angle_beta                 145.07(4)
_cell_angle_gamma                90
_cell_volume                     312.5(3)

_cell_formula_units_Z            2

_cell_measurement_reflns_used    448
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      14.97
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    8.8872
_exptl_crystal_F_000             683

_exptl_absorpt_coefficient_mu    14.037
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_T_max  0.039

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_cell_measurement_pressure       3400000
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            857
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         14.97
_diffrn_reflns_theta_full        11.09
_diffrn_measured_fraction_theta_max 0.28
_diffrn_measured_fraction_theta_full 0.45
_diffrn_reflns_av_R_equivalents  0.0052
_diffrn_reflns_av_unetI/netI     0.006
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             499
_reflns_number_gt                486
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_gt          0.0237
_refine_ls_R_factor_all          0.0170
_refine_ls_wR_factor_ref         0.0238
_refine_ls_goodness_of_fit_ref   1.62
_refine_ls_goodness_of_fit_gt    1.64
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         499
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0009
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.82
_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
Ag 0.0691 1.5678 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0632 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3602 2.2451 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'

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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.0141(3) 2 1 d . . .
Ag1 Ag 0 0.48050(18) 0.25 Uani 0.0190(5) 2 0.762(4) d . . .
Au2 Au 0 0.48050(18) 0.25 Uani 0.0190(5) 2 0.238(4) d . . .
Te1 Te 0.28685(5) 0.42064(16) 0.04927(3) Uani 0.0138(3) 4 1 d . . .
Te2 Te 0.29888(5) 0.01846(12) 0.30069(3) Uani 0.0147(3) 4 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
Au1 Te1 . . 2.6827(13) ?
Au1 Te1 . 3_555 2.6827(13) ?
Au1 Te2 . . 2.653(4) ?
Au1 Te2 . 3_555 2.653(4) ?
Ag1 Au2 . . 0 ?
Ag1 Te1 . 3_565 2.707(4) ?
Ag1 Te1 . 4_565 2.707(4) ?
Au2 Te1 . 3_565 2.707(4) ?
Au2 Te1 . 4_565 2.707(4) ?

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
Te1 Au1 Te1 . . 3_555 180.0(5) ?
Te1 Au1 Te2 . . . 95.27(5) ?
Te1 Au1 Te2 . . 3_555 84.73(5) ?
Te1 Au1 Te2 3_555 . . 84.73(5) ?
Te1 Au1 Te2 3_555 . 3_555 95.27(5) ?
Te2 Au1 Te2 . . 3_555 180.0(5) ?
Au2 Ag1 Te1 . . 3_565 0 ?
Au2 Ag1 Te1 . . 4_565 0 ?
Te1 Ag1 Te1 3_565 . 4_565 161.78(4) ?
Ag1 Au2 Te1 . . 3_565 0 ?
Ag1 Au2 Te1 . . 4_565 0 ?
Te1 Au2 Te1 3_565 . 4_565 161.78(4) ?
Au1 Te1 Ag1 . . 3_565 104.00(6) ?
Au1 Te1 Au2 . . 3_565 104.00(6) ?
Ag1 Te1 Au2 3_565 . 3_565 0.0(5) ?


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

# 11. STRUCTURE-FACTOR LIST




# start Validation Reply Form
_vrf_PLAT029_D3p4                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.450 Why?  
RESPONSE: Completeness limited by DAC opening
;
_vrf_PLAT731_D3p4                
;
PROBLEM: Bond    Calc   2.6528(6), Rep    2.653(4) ......          7 su-Rat
RESPONSE: No constrains/restrains were applied. The reported unit-cell s.u.'s 
are derived from the best-quality crystal structure data within our hardware 
capability. We assume this alert is raised from the unability of checkCIF/PLATON
to calculate correctly the esds.
;
_vrf_PLAT910_D3p4                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Certain part of the reflections may be missing due to restricted 
geometry of the experiment in the diamond anvil cell. 
;
# end Validation Reply Form


# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 2.051023 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       2  2     0.500000 0.000000 0.000000 0.000000
 0.014570 0.014051 0.014292-0.002311 0.011940-0.001809      0000111111
Ag1       1  2     0.381006 0.000000 0.480504 0.250000
 0.021898 0.019482 0.017891 0.000000 0.016776 0.000000      1010111010
Au2       2  2     0.118994 0.000000 0.480504 0.250000
 0.021898 0.019482 0.017891 0.000000 0.016776 0.000000      0000000000
Te1       3  2     1.000000 0.286848 0.420638 0.049272
 0.014072 0.012717 0.014423-0.000272 0.011638 0.000330      0111111111
Te2       3  2     1.000000 0.298882 0.018465 0.300693
 0.014566 0.014496 0.014266 0.000553 0.011690 0.000166      0111111111
----------------------------   s.u. block   ----------------------------
 0.005590 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.000128 0.000518 0.000123 0.000106 0.000105 0.000103
Ag1                0.001933 0.000000 0.000177 0.000000
 0.000225 0.000865 0.000211 0.000000 0.000184 0.000000
Au2                0.001933 0.000000 0.000177 0.000000
 0.000225 0.000865 0.000211 0.000000 0.000184 0.000000
Te1                0.000000 0.000049 0.000158 0.000030
 0.000135 0.000568 0.000136 0.000134 0.000115 0.000133
Te2                0.000000 0.000053 0.000116 0.000032
 0.000140 0.000575 0.000140 0.000138 0.000118 0.000136
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.887929 0.537740 0.145469      000  0  0  0
     0.59     0.30
max2      1  1     1.000000 0.105124-0.005482 0.096085      000  0  0  0
     0.64     0.29
max3      1  1     1.000000 0.806267 0.980179 0.186158      000  0  0  0
     0.62     0.29
max4      1  1     1.000000 0.874665 0.019483 0.040469      000  0  0  0
     0.58     0.27
max5      1  1     1.000000 0.176675 0.555556 0.067414      000  0  0  0
     0.49     0.27
max6      1  1     1.000000 0.206122 0.473216 0.067987      000  0  0  0
     0.49     0.27
max7      1  1     1.000000 0.399799 0.503191 0.153781      000  0  0  0
     0.58     0.25
max8      1  1     1.000000 0.619854 0.488419 0.020670      000  0  0  0
     0.48     0.25
max9      1  1     1.000000 0.135753 0.511585 0.217081      000  0  0  0
     0.57     0.24
max10     1  1     1.000000 0.591303 0.974877 0.094011      000  0  0  0
     0.63     0.23
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.138065 0.010300 0.054712      000  0  0  0
     0.82     0.35
min2      1  1     1.000000 0.157663 0.020506 0.231265      000  0  0  0
     0.78     0.34
min3      1  1     1.000000 0.841573 0.530932 0.019213      000  0  0  0
     0.59     0.32
min4      1  1     1.000000 0.897829 0.498069 0.207024      000  0  0  0
     0.51     0.28
min5      1  1     1.000000 0.448099 0.973724 0.021734      000  0  0  0
     0.56     0.24
min6      1  1     1.000000 0.403339 0.416181 0.091011      000  0  0  0
     0.62     0.24
min7      1  1     1.000000 0.576589 0.016972 0.151663      000  0  0  0
     0.62     0.24
min8      1  1     1.000000 0.562744 0.499036 0.237265      000  0  0  0
     0.52     0.24
min9      1  1     1.000000 0.082018 0.646703 0.102176      000  0  0  0
     0.45     0.20
min10     1  1     1.000000 0.800712 0.022598 0.107252      000  0  0  0
     0.34     0.19
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title
cell 8.7375 4.3371 14.4028 90 145.071 90
esdcell 0.0017 0.0008 0.0026 0 0.0429 0
spgroup P2/c 13 22
lattice P
symmetry x y z
symmetry -x y -z+1/2
symmetry -x -y -z
symmetry x -y z+1/2
unitsnumb 2
chemform Ag0.764 Au1.236 Te4
formtab -62
atom Ag atradius 1.44 color 183187189
atom Au atradius 1.44 color 254178056
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 2.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 uisolim 0
  restric Ag1 1 Au2
end refine
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_D4p4
_database_code_depnum_ccdc_archive 'CCDC 2219000'
loop_
_audit_author_name
_audit_author_address
'Eran Greenberg'
;Soreq NRC
Israel
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_common            Sylvanite
_chemical_formula_systematic     'Gold Silver Telluride'
_chemical_formula_structural     'Au (Au0.25 Ag0.75) Te4'
_chemical_formula_sum            'Ag0.78 Au1.22 Te4'
_chemical_formula_weight         834.8

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2

_cell_length_a                   8.6955(16)
_cell_length_b                   4.3025(7)
_cell_length_c                   14.329(3)
_cell_angle_alpha                90
_cell_angle_beta                 145.01(4)
_cell_angle_gamma                90
_cell_volume                     307.4(3)

_cell_formula_units_Z            2

_cell_measurement_reflns_used    440
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      15.01
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    9.019
_exptl_crystal_F_000             682

_exptl_absorpt_coefficient_mu    14.259
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.02
_exptl_crystal_colour            'metallic silver'
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_T_max  0.009

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?
_cell_measurement_pressure       4400000
_diffrn_ambient_temperature      293
_diffrn_source                   synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         X-ray
_diffrn_radiation_wavelength     0.2952
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device_type  'Advanced Photon Source 13-ID-D'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            838
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         15.05
_diffrn_reflns_theta_full        11.16
_diffrn_measured_fraction_theta_max 0.28
_diffrn_measured_fraction_theta_full 0.45
_diffrn_reflns_av_R_equivalents  0.004
_diffrn_reflns_av_unetI/netI     0.0052
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             488
_reflns_number_gt                474
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_gt          0.0240
_refine_ls_R_factor_all          0.0178
_refine_ls_wR_factor_ref         0.0242
_refine_ls_goodness_of_fit_ref   1.69
_refine_ls_goodness_of_fit_gt    1.70
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         488
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    undef
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0021
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.88
_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
Ag 0.0691 1.5678 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Au -0.8798 2.0632 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.3602 2.2451 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'Jana2006 (Petricek et al. 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al. 2014)'
_computing_molecular_graphics    'Jana2006 (Petricek et al. 2014)'
_computing_publication_material  'Jana2006 (Petricek et al. 2014)'


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

# 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_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0 0 0 Uani 0.0184(3) 2 1 d . . .
Ag1 Ag 0 0.48217(18) 0.25 Uani 0.0218(5) 2 0.780(4) d . . .
Au2 Au 0 0.48217(18) 0.25 Uani 0.0218(5) 2 0.220(4) d . . .
Te1 Te 0.28815(5) 0.42574(16) 0.05046(3) Uani 0.0181(3) 4 1 d . . .
Te2 Te 0.29865(5) 0.01672(12) 0.30149(3) Uani 0.0188(3) 4 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
Au1 Te1 . . 2.6810(12) ?
Au1 Te1 . 3_555 2.6810(12) ?
Au1 Te2 . . 2.651(4) ?
Au1 Te2 . 3_555 2.651(4) ?
Ag1 Au2 . . 0 ?
Ag1 Te1 . 3_565 2.701(4) ?
Ag1 Te1 . 4_565 2.701(4) ?
Au2 Te1 . 3_565 2.701(4) ?
Au2 Te1 . 4_565 2.701(4) ?

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
Te1 Au1 Te1 . . 3_555 180.0(5) ?
Te1 Au1 Te2 . . . 95.20(5) ?
Te1 Au1 Te2 . . 3_555 84.80(5) ?
Te1 Au1 Te2 3_555 . . 84.80(5) ?
Te1 Au1 Te2 3_555 . 3_555 95.20(5) ?
Te2 Au1 Te2 . . 3_555 180.0(5) ?
Au2 Ag1 Te1 . . 3_565 0 ?
Au2 Ag1 Te1 . . 4_565 0 ?
Te1 Ag1 Te1 3_565 . 4_565 163.13(4) ?
Ag1 Au2 Te1 . . 3_565 0 ?
Ag1 Au2 Te1 . . 4_565 0 ?
Te1 Au2 Te1 3_565 . 4_565 163.13(4) ?
Au1 Te1 Ag1 . . 3_565 103.22(6) ?
Au1 Te1 Au2 . . 3_565 103.22(6) ?
Ag1 Te1 Au2 3_565 . 3_565 0.0(5) ?


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

# 11. STRUCTURE-FACTOR LIST



# start Validation Reply Form
_vrf_PLAT029_D4p4                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.450 Why?  
RESPONSE: Completeness limited by DAC opening
;
_vrf_PLAT731_D4p4                
;
PROBLEM: Bond    Calc   2.6514(6), Rep    2.651(4) ......          7 su-Rat
RESPONSE: No constrains/restrains were applied. The reported unit-cell s.u.'s 
are derived from the best-quality crystal structure data within our hardware 
capability. We assume this alert is raised from the unability of checkCIF/PLATON
to calculate correctly the esds.
;
# end Validation Reply Form



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
    5    0    0    1
 2.023242 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Au1       1  2     0.500000 0.000000 0.000000 0.000000
 0.018091 0.019617 0.017607-0.002211 0.014662-0.001635      0000111111
Ag1       2  2     0.390058 0.000000 0.482175 0.250000
 0.023844 0.023359 0.020176 0.000000 0.018399 0.000000      1010111010
Au2       1  2     0.109942 0.000000 0.482175 0.250000
 0.023844 0.023359 0.020176 0.000000 0.018399 0.000000      0000000000
Te1       3  2     1.000000 0.288147 0.425740 0.050456
 0.017355 0.018646 0.017564-0.000238 0.014146 0.000248      0111111111
Te2       3  2     1.000000 0.298650 0.016719 0.301490
 0.017930 0.019785 0.017465 0.000664 0.014260 0.000036      0111111111
----------------------------   s.u. block   ----------------------------
 0.005637 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Au1                0.000000 0.000000 0.000000 0.000000
 0.000131 0.000525 0.000124 0.000105 0.000106 0.000102
Ag1                0.001806 0.000000 0.000175 0.000000
 0.000222 0.000865 0.000208 0.000000 0.000181 0.000000
Au2                0.001806 0.000000 0.000175 0.000000
 0.000222 0.000865 0.000208 0.000000 0.000181 0.000000
Te1                0.000000 0.000049 0.000159 0.000030
 0.000139 0.000578 0.000139 0.000132 0.000118 0.000132
Te2                0.000000 0.000052 0.000116 0.000032
 0.000144 0.000576 0.000143 0.000137 0.000121 0.000134
--------------------------   Saved points   ----------------------------
    0
#------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2006
title aat_d4p4_s_rrp_shelxt_a.res in p2/c
cell 8.6955 4.3025 14.3286 90 145.008 90
esdcell 0.0016 0.0007 0.0025 0 0.0409 0
spgroup P2/c 13 22
lattice P
symmetry x y z
symmetry -x y -z+1/2
symmetry -x -y -z
symmetry x -y z+1/2
unitsnumb 2
chemform Au1.22 Ag0.78 Te4
formtab -62
atom Au atradius 1.44 color 254178056
atom Ag atradius 1.44 color 183187189
atom Te atradius 1.37 color 173162081
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 dmax 2.8
end dist
fourier
  addbord 0 maptype 6
end fourier
refine
  cycles 100 uisolim 0
  restric Ag1 1 Au2
end refine
;




