# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_RbxWTe2
_database_code_depnum_ccdc_archive 'CCDC 2390030'
loop_
_audit_author_name
_audit_author_address
'Patrick Schmidt'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2024-10-10 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Te8 W4, 2(Rb)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Rb2 Te8 W4'
_chemical_formula_weight         1927.10
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
w 29.08180 1.72029 15.43000 9.22590 14.43270 0.32170 5.11982 57.05600 9.88750
-6.04800 5.57700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
te 19.96440 4.81742 19.01380 0.42088 6.14487 28.52840 2.52390 70.84030 4.35200
-0.41800 6.35200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
rb 17.17840 1.78880 9.64350 17.31510 5.13990 0.27480 1.52920 164.93399 3.48730
-0.57400 1.60800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y+1/2,z

_cell_length_a                   7.29929(6)
_cell_length_b                   17.8359(2)
_cell_length_c                   7.24461(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.9979(4)
_cell_angle_gamma                90.0000
_cell_volume                     824.933(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.01
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_exptl_crystal_description       powder
_pd_char_particle_morphology     plate-like
_pd_char_colour                  black

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    166.510
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    7.758

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  'NIST silicon standard (640f)'

_diffrn_ambient_temperature      298
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.54060

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  'STOE StadIP'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        6934
_pd_meas_2theta_range_min        8.00000
_pd_meas_2theta_range_max        111.99500
_pd_meas_2theta_range_inc        0.015000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'Modified Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     
'Modified March-Dollase (020), Pref1 = 1.26647, Pref2 = 0.29255'

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.9227
_pd_proc_ls_prof_wR_factor       3.8199
_pd_proc_ls_prof_wR_expected     3.8176

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       7.1998
_pd_proc_ls_prof_cwR_factor      7.6240
_pd_proc_ls_prof_cwR_expected    7.6194

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.0012
_pd_proc_ls_prof_echi2           1.0199

#  Items related to LS refinement

_refine_ls_R_I_factor            1.5274
_refine_ls_number_reflns         1179
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   1.0001
_refine_ls_shift/su_max          0.0000

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        8.0000
_pd_proc_2theta_range_max        111.9950
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     none

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    Expo2014
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
W1 0.8033(3) 0.4963(3) 0.9879(3) 0.0254(3) 1.00000 Uiso W
W2 0.7395(3) 0.5056(2) 0.5680(3) 0.0254(3) 1.00000 Uiso W
Te1 0.9213(5) 0.5832(2) 0.3514(6) 0.0269(3) 1.00000 Uiso Te
Te2 0.5876(6) 0.42594(18) 0.1810(6) 0.0269(3) 1.00000 Uiso Te
Te3 0.9216(6) 0.61750(16) 0.8506(6) 0.0269(3) 1.00000 Uiso Te
Te4 0.5689(5) 0.39179(20) 0.6800(6) 0.0269(3) 1.00000 Uiso Te
Rb1 0.36435(9) 0.25000 0.89691(9) 0.036740(13) 1.00000 Uiso Rb
Rb2 0.76637(10) 0.25000 0.47853(9) 0.036740(13) 1.00000 Uiso Rb

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

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
W1 W1 2.794(3) 3_767 ?
W1 W2 2.850(3) 1_555 ?
W1 W2 3.329(2) 3_767 ?
W1 Te1 2.807(5) 1_556 ?
W1 Te2 2.854(6) 1_556 ?
W1 Te2 2.860(5) 3_666 ?
W1 Te3 2.691(6) 1_555 ?
W1 Te3 2.691(5) 3_767 ?
W1 Te4 2.771(5) 1_555 ?
W2 W1 2.850(3) 1_555 ?
W2 W1 3.329(2) 3_767 ?
W2 W2 3.146(3) 3_666 ?
W2 Te1 2.856(5) 1_555 ?
W2 Te1 2.753(5) 3_766 ?
W2 Te2 2.845(5) 1_555 ?
W2 Te2 3.835(6) 3_666 ?
W2 Te3 2.702(4) 1_555 ?
W2 Te4 2.704(5) 1_555 ?
W2 Te4 2.779(4) 3_666 ?
Te1 W1 2.807(5) 1_554 ?
Te1 W2 2.856(5) 1_555 ?
Te1 W2 2.753(5) 3_766 ?
Te1 Te1 3.517(5) 3_766 ?
Te1 Te2 3.523(5) 1_555 ?
Te1 Te2 3.848(4) 3_665 ?
Te1 Te2 3.547(4) 3_766 ?
Te1 Te3 3.680(7) 1_554 ?
Te1 Te3 3.667(7) 1_555 ?
Te1 Te4 3.502(6) 3_666 ?
Te1 Te4 3.862(6) 3_766 ?
Te1 Rb1 3.577(3) 2_656 ?
Te1 Rb2 3.584(3) 2_756 ?
Te2 W1 2.854(6) 1_554 ?
Te2 W1 2.860(5) 3_666 ?
Te2 W2 2.845(5) 1_555 ?
Te2 W2 3.835(6) 3_666 ?
Te2 Te1 3.523(5) 1_555 ?
Te2 Te1 3.848(4) 3_665 ?
Te2 Te1 3.547(4) 3_766 ?
Te2 Te2 3.499(5) 3_665 ?
Te2 Te3 3.694(7) 3_666 ?
Te2 Te3 3.779(7) 3_766 ?
Te2 Te4 3.617(7) 1_554 ?
Te2 Te4 3.733(7) 1_555 ?
Te2 Te4 3.742(5) 3_666 ?
Te2 Rb1 3.672(3) 1_554 ?
Te2 Rb2 3.670(3) 1_555 ?
Te3 W1 2.691(6) 1_555 ?
Te3 W1 2.691(5) 3_767 ?
Te3 W2 2.702(4) 1_555 ?
Te3 Te1 3.667(7) 1_555 ?
Te3 Te1 3.680(7) 1_556 ?
Te3 Te2 3.694(7) 3_666 ?
Te3 Te2 3.779(7) 3_766 ?
Te3 Te4 3.779(4) 3_666 ?
Te3 Te4 3.628(4) 3_767 ?
Te4 W1 2.771(5) 1_555 ?
Te4 W2 2.704(5) 1_555 ?
Te4 W2 2.779(4) 3_666 ?
Te4 Te1 3.502(6) 3_666 ?
Te4 Te1 3.862(6) 3_766 ?
Te4 Te2 3.733(7) 1_555 ?
Te4 Te2 3.617(7) 1_556 ?
Te4 Te2 3.742(5) 3_666 ?
Te4 Te3 3.779(4) 3_666 ?
Te4 Te3 3.628(4) 3_767 ?
Te4 Rb1 3.656(4) 1_555 ?
Te4 Rb2 3.556(4) 1_555 ?
Rb1 Te1 3.577(3) 2_646 ?
Rb1 Te1 3.577(3) 3_666 ?
Rb1 Te2 3.672(3) 1_556 ?
Rb1 Te2 3.672(3) 4_556 ?
Rb1 Te4 3.656(4) 1_555 ?
Rb1 Te4 3.656(4) 4_555 ?
Rb1 Rb2 3.9258(8) 1_455 ?
Rb1 Rb2 3.7917(7) 1_556 ?
Rb2 Te1 3.584(3) 2_746 ?
Rb2 Te1 3.584(3) 3_766 ?
Rb2 Te2 3.670(3) 1_555 ?
Rb2 Te2 3.670(3) 4_555 ?
Rb2 Te4 3.556(4) 1_555 ?
Rb2 Te4 3.556(4) 4_555 ?
Rb2 Rb1 3.7917(7) 1_554 ?
Rb2 Rb1 3.9258(8) 1_655 ?

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
W1 W1 W2 72.27(11) 3_767 1_555 ?
W1 W1 W2 54.65(10) 3_767 3_767 ?
W1 W1 Te1 94.4(2) 3_767 1_556 ?
W1 W1 Te2 141.7(3) 3_767 1_556 ?
W1 W1 Te2 141.8(2) 3_767 3_666 ?
W1 W1 Te3 58.74(18) 3_767 1_555 ?
W1 W1 Te3 58.72(18) 3_767 3_767 ?
W1 W1 Te4 107.28(19) 3_767 1_555 ?
W2 W1 W2 126.92(11) 1_555 3_767 ?
W2 W1 Te1 141.8(2) 1_555 1_556 ?
W2 W1 Te2 134.8(3) 1_555 1_556 ?
W2 W1 Te2 84.39(20) 1_555 3_666 ?
W2 W1 Te3 58.29(17) 1_555 1_555 ?
W2 W1 Te3 102.08(19) 1_555 3_767 ?
W2 W1 Te4 57.47(16) 1_555 1_555 ?
W2 W1 Te1 52.48(14) 3_767 1_556 ?
W2 W1 Te2 93.13(18) 3_767 1_556 ?
W2 W1 Te2 138.02(17) 3_767 3_666 ?
W2 W1 Te3 90.83(18) 3_767 1_555 ?
W2 W1 Te3 52.05(14) 3_767 3_767 ?
W2 W1 Te4 135.22(17) 3_767 1_555 ?
Te1 W1 Te2 77.0(2) 1_556 1_556 ?
Te1 W1 Te2 85.55(19) 1_556 3_666 ?
Te1 W1 Te3 84.0(3) 1_556 1_555 ?
Te1 W1 Te3 100.6(2) 1_556 3_767 ?
Te1 W1 Te4 156.3(3) 1_556 1_555 ?
Te2 W1 Te2 75.52(20) 1_556 3_666 ?
Te2 W1 Te3 152.4(3) 1_556 1_555 ?
Te2 W1 Te3 85.9(3) 1_556 3_767 ?
Te2 W1 Te4 80.0(2) 1_556 1_555 ?
Te2 W1 Te3 83.4(2) 3_666 1_555 ?
Te2 W1 Te3 158.6(3) 3_666 3_767 ?
Te2 W1 Te4 83.3(2) 3_666 1_555 ?
Te3 W1 Te3 117.5(2) 1_555 3_767 ?
Te3 W1 Te4 115.2(2) 1_555 1_555 ?
Te3 W1 Te4 83.22(19) 3_767 1_555 ?
W1 W2 W1 53.08(9) 1_555 3_767 ?
W1 W2 W2 84.97(10) 1_555 3_666 ?
W1 W2 Te1 137.3(2) 1_555 1_555 ?
W1 W2 Te1 94.3(2) 1_555 3_766 ?
W1 W2 Te2 143.8(2) 1_555 1_555 ?
W1 W2 Te2 47.91(13) 1_555 3_666 ?
W1 W2 Te3 57.90(16) 1_555 1_555 ?
W1 W2 Te4 59.78(17) 1_555 1_555 ?
W1 W2 Te4 112.98(19) 1_555 3_666 ?
W1 W2 W2 138.02(11) 3_767 3_666 ?
W1 W2 Te1 91.19(17) 3_767 1_555 ?
W1 W2 Te1 53.98(14) 3_767 3_766 ?
W1 W2 Te2 132.58(17) 3_767 1_555 ?
W1 W2 Te2 96.19(15) 3_767 3_666 ?
W1 W2 Te3 51.74(13) 3_767 1_555 ?
W1 W2 Te4 95.40(17) 3_767 1_555 ?
W1 W2 Te4 138.58(16) 3_767 3_666 ?
W2 W2 Te1 126.9(2) 3_666 1_555 ?
W2 W2 Te1 141.14(19) 3_666 3_766 ?
W2 W2 Te2 79.43(18) 3_666 1_555 ?
W2 W2 Te2 46.83(12) 3_666 3_666 ?
W2 W2 Te3 110.36(17) 3_666 1_555 ?
W2 W2 Te4 56.12(15) 3_666 1_555 ?
W2 W2 Te4 53.87(14) 3_666 3_666 ?
Te1 W2 Te1 77.63(20) 1_555 3_766 ?
Te1 W2 Te2 76.32(19) 1_555 1_555 ?
Te1 W2 Te2 131.9(3) 1_555 3_666 ?
Te1 W2 Te3 82.5(2) 1_555 1_555 ?
Te1 W2 Te4 158.9(3) 1_555 1_555 ?
Te1 W2 Te4 76.8(2) 1_555 3_666 ?
Te1 W2 Te2 78.61(17) 3_766 1_555 ?
Te1 W2 Te2 141.7(3) 3_766 3_666 ?
Te1 W2 Te3 101.7(2) 3_766 1_555 ?
Te1 W2 Te4 90.1(2) 3_766 1_555 ?
Te1 W2 Te4 151.6(2) 3_766 3_666 ?
Te2 W2 Te2 126.3(2) 1_555 3_666 ?
Te2 W2 Te3 158.3(2) 1_555 1_555 ?
Te2 W2 Te4 84.5(2) 1_555 1_555 ?
Te2 W2 Te4 83.41(19) 1_555 3_666 ?
Te2 W2 Te3 66.19(18) 3_666 1_555 ?
Te2 W2 Te4 67.27(18) 3_666 1_555 ?
Te2 W2 Te4 66.52(18) 3_666 3_666 ?
Te3 W2 Te4 117.1(2) 1_555 1_555 ?
Te3 W2 Te4 87.15(18) 1_555 3_666 ?
Te4 W2 Te4 110.0(2) 1_555 3_666 ?
W1 Te1 W2 103.58(19) 1_554 1_555 ?
W1 Te1 W2 73.54(15) 1_554 3_766 ?
W1 Te1 Te1 88.22(18) 1_554 3_766 ?
W1 Te1 Te2 52.12(17) 1_554 1_555 ?
W1 Te1 Te2 47.80(15) 1_554 3_665 ?
W1 Te1 Te2 125.38(18) 1_554 3_766 ?
W1 Te1 Te3 46.65(17) 1_554 1_554 ?
W1 Te1 Te3 150.5(2) 1_554 1_555 ?
W1 Te1 Te4 99.8(2) 1_554 3_666 ?
W1 Te1 Te4 82.80(17) 1_554 3_766 ?
W1 Te1 Rb1 98.54(19) 1_554 2_656 ?
W1 Te1 Rb2 129.47(19) 1_554 2_756 ?
W2 Te1 W2 102.37(19) 1_555 3_766 ?
W2 Te1 Te1 49.87(16) 1_555 3_766 ?
W2 Te1 Te2 51.70(15) 1_555 1_555 ?
W2 Te1 Te2 92.88(17) 1_555 3_665 ?
W2 Te1 Te2 88.66(17) 1_555 3_766 ?
W2 Te1 Te3 147.6(2) 1_555 1_554 ?
W2 Te1 Te3 46.94(16) 1_555 1_555 ?
W2 Te1 Te4 50.60(16) 1_555 3_666 ?
W2 Te1 Te4 143.7(2) 1_555 3_766 ?
W2 Te1 Rb1 111.50(16) 1_555 2_656 ?
W2 Te1 Rb2 126.94(16) 1_555 2_756 ?
W2 Te1 Te1 52.50(16) 3_766 3_766 ?
W2 Te1 Te2 90.82(17) 3_766 1_555 ?
W2 Te1 Te2 121.34(17) 3_766 3_665 ?
W2 Te1 Te2 51.85(14) 3_766 3_766 ?
W2 Te1 Te3 82.79(17) 3_766 1_554 ?
W2 Te1 Te3 108.4(2) 3_766 1_555 ?
W2 Te1 Te4 150.8(2) 3_766 3_666 ?
W2 Te1 Rb1 146.12(15) 3_766 2_656 ?
W2 Te1 Rb2 92.74(15) 3_766 2_756 ?
Te1 Te1 Te2 60.51(13) 3_766 1_555 ?
Te1 Te1 Te2 116.62(16) 3_766 3_665 ?
Te1 Te1 Te2 59.83(13) 3_766 3_766 ?
Te1 Te1 Te3 126.0(2) 3_766 1_554 ?
Te1 Te1 Te3 72.13(17) 3_766 1_555 ?
Te1 Te1 Te4 99.64(17) 3_766 3_666 ?
Te1 Te1 Te4 95.47(19) 3_766 3_766 ?
Te1 Te1 Rb1 161.36(15) 3_766 2_656 ?
Te1 Te1 Rb2 121.71(14) 3_766 2_756 ?
Te2 Te1 Te2 56.47(12) 1_555 3_665 ?
Te2 Te1 Te2 120.34(17) 1_555 3_766 ?
Te2 Te1 Te3 96.8(2) 1_555 1_554 ?
Te2 Te1 Te3 98.52(18) 1_555 1_555 ?
Te2 Te1 Te4 64.38(16) 1_555 3_666 ?
Te2 Te1 Te4 126.41(20) 1_555 3_766 ?
Te2 Te1 Rb1 110.52(13) 1_555 2_656 ?
Te2 Te1 Rb2 176.42(15) 1_555 2_756 ?
Te2 Te1 Te2 173.18(17) 3_665 3_766 ?
Te2 Te1 Te3 58.71(16) 3_665 1_554 ?
Te2 Te1 Te3 122.30(19) 3_665 1_555 ?
Te2 Te1 Te4 58.73(15) 3_665 3_666 ?
Te2 Te1 Te4 115.80(17) 3_665 3_766 ?
Te2 Te1 Rb1 59.15(10) 3_665 2_656 ?
Te2 Te1 Rb2 121.59(12) 3_665 2_756 ?
Te2 Te1 Te3 117.77(19) 3_766 1_554 ?
Te2 Te1 Te3 63.16(17) 3_766 1_555 ?
Te2 Te1 Te4 126.56(18) 3_766 3_666 ?
Te2 Te1 Te4 60.33(15) 3_766 3_766 ?
Te2 Te1 Rb1 126.25(13) 3_766 2_656 ?
Te2 Te1 Rb2 61.95(10) 3_766 2_756 ?
Te3 Te1 Te3 160.8(3) 1_554 1_555 ?
Te3 Te1 Te4 113.8(2) 1_554 3_666 ?
Te3 Te1 Te4 57.43(15) 1_554 3_766 ?
Te3 Te1 Rb1 69.19(14) 1_554 2_656 ?
Te3 Te1 Rb2 84.07(14) 1_554 2_756 ?
Te3 Te1 Te4 63.57(16) 1_555 3_666 ?
Te3 Te1 Te4 119.9(2) 1_555 3_766 ?
Te3 Te1 Rb1 94.52(15) 1_555 2_656 ?
Te3 Te1 Rb2 80.00(15) 1_555 2_756 ?
Te4 Te1 Te4 164.7(2) 3_666 3_766 ?
Te4 Te1 Rb1 62.18(13) 3_666 2_656 ?
Te4 Te1 Rb2 112.10(15) 3_666 2_756 ?
Te4 Te1 Rb1 102.57(14) 3_766 2_656 ?
Te4 Te1 Rb2 56.90(12) 3_766 2_756 ?
Rb1 Te1 Rb2 66.49(8) 2_656 2_756 ?
W1 Te2 W1 104.48(19) 1_554 3_666 ?
W1 Te2 W2 102.67(19) 1_554 1_555 ?
W1 Te2 W2 135.28(19) 1_554 3_666 ?
W1 Te2 Te1 50.92(17) 1_554 1_555 ?
W1 Te2 Te1 91.21(17) 1_554 3_665 ?
W1 Te2 Te1 86.91(18) 1_554 3_766 ?
W1 Te2 Te2 52.31(17) 1_554 3_665 ?
W1 Te2 Te3 147.1(3) 1_554 3_666 ?
W1 Te2 Te3 45.26(18) 1_554 3_766 ?
W1 Te2 Te4 48.98(18) 1_554 1_554 ?
W1 Te2 Te4 146.5(2) 1_554 1_555 ?
W1 Te2 Te4 93.6(2) 1_554 3_666 ?
W1 Te2 Rb1 107.54(19) 1_554 1_554 ?
W1 Te2 Rb2 122.70(19) 1_554 1_555 ?
W1 Te2 W2 90.62(15) 3_666 1_555 ?
W1 Te2 W2 47.70(14) 3_666 3_666 ?
W1 Te2 Te1 98.09(17) 3_666 1_555 ?
W1 Te2 Te1 46.65(14) 3_666 3_665 ?
W1 Te2 Te1 140.16(17) 3_666 3_766 ?
W1 Te2 Te2 52.17(16) 3_666 3_665 ?
W1 Te2 Te3 46.36(17) 3_666 3_666 ?
W1 Te2 Te3 148.4(2) 3_666 3_766 ?
W1 Te2 Te4 96.2(2) 3_666 1_554 ?
W1 Te2 Te4 89.78(18) 3_666 1_555 ?
W1 Te2 Te4 47.34(15) 3_666 3_666 ?
W1 Te2 Rb1 95.45(17) 3_666 1_554 ?
W1 Te2 Rb2 131.53(18) 3_666 1_555 ?
W2 Te2 W2 53.74(14) 1_555 3_666 ?
W2 Te2 Te1 51.98(15) 1_555 1_555 ?
W2 Te2 Te1 137.26(17) 1_555 3_665 ?
W2 Te2 Te1 49.54(14) 1_555 3_766 ?
W2 Te2 Te2 100.82(17) 1_555 3_665 ?
W2 Te2 Te3 93.76(17) 1_555 3_666 ?
W2 Te2 Te3 103.5(2) 1_555 3_766 ?
W2 Te2 Te4 151.6(2) 1_555 1_554 ?
W2 Te2 Te4 46.13(16) 1_555 1_555 ?
W2 Te2 Te4 47.54(14) 1_555 3_666 ?
W2 Te2 Rb1 146.52(14) 1_555 1_554 ?
W2 Te2 Rb2 89.45(14) 1_555 1_555 ?
W2 Te2 Te1 93.67(16) 3_666 1_555 ?
W2 Te2 Te1 88.19(15) 3_666 3_665 ?
W2 Te2 Te1 97.76(15) 3_666 3_766 ?
W2 Te2 Te2 91.70(17) 3_666 3_665 ?
W2 Te2 Te3 157.0(2) 3_666 3_766 ?
W2 Te2 Te4 143.1(2) 3_666 1_554 ?
W2 Te2 Rb1 109.19(13) 3_666 1_554 ?
W2 Te2 Rb2 96.87(12) 3_666 1_555 ?
Te1 Te2 Te1 123.53(15) 1_555 3_665 ?
Te1 Te2 Te1 59.66(13) 1_555 3_766 ?
Te1 Te2 Te2 66.47(14) 1_555 3_665 ?
Te1 Te2 Te3 133.9(2) 1_555 3_666 ?
Te1 Te2 Te3 70.71(16) 1_555 3_766 ?
Te1 Te2 Te4 99.73(18) 1_555 1_554 ?
Te1 Te2 Te4 97.71(20) 1_555 1_555 ?
Te1 Te2 Te4 57.55(15) 1_555 3_666 ?
Te1 Te2 Rb1 156.98(14) 1_555 1_554 ?
Te1 Te2 Rb2 119.11(14) 1_555 1_555 ?
Te1 Te2 Te1 173.18(16) 3_665 3_766 ?
Te1 Te2 Te2 57.06(13) 3_665 3_665 ?
Te1 Te2 Te3 58.37(16) 3_665 3_666 ?
Te1 Te2 Te3 114.42(17) 3_665 3_766 ?
Te1 Te2 Te4 55.85(15) 3_665 1_554 ?
Te1 Te2 Te4 119.54(19) 3_665 1_555 ?
Te1 Te2 Te4 91.96(15) 3_665 3_666 ?
Te1 Te2 Rb1 56.75(9) 3_665 1_554 ?
Te1 Te2 Rb2 116.62(12) 3_665 1_555 ?
Te1 Te2 Te2 125.70(17) 3_766 3_665 ?
Te1 Te2 Te3 124.77(19) 3_766 3_666 ?
Te1 Te2 Te3 59.97(16) 3_766 3_766 ?
Te1 Te2 Te4 118.67(19) 3_766 1_554 ?
Te1 Te2 Te4 64.03(16) 3_766 1_555 ?
Te1 Te2 Te4 94.70(15) 3_766 3_666 ?
Te1 Te2 Rb1 117.67(12) 3_766 1_554 ?
Te1 Te2 Rb2 59.52(10) 3_766 1_555 ?
Te2 Te2 Te3 96.9(2) 3_665 3_666 ?
Te2 Te2 Te3 97.02(18) 3_665 3_766 ?
Te2 Te2 Te4 63.43(16) 3_665 1_554 ?
Te2 Te2 Te4 132.6(2) 3_665 1_555 ?
Te2 Te2 Te4 59.83(16) 3_665 3_666 ?
Te2 Te2 Rb1 108.87(13) 3_665 1_554 ?
Te2 Te2 Rb2 169.29(14) 3_665 1_555 ?
Te3 Te2 Te3 155.3(3) 3_666 3_766 ?
Te3 Te2 Te4 110.8(2) 3_666 1_554 ?
Te3 Te2 Te4 61.16(16) 3_666 1_555 ?
Te3 Te2 Te4 76.68(16) 3_666 3_666 ?
Te3 Te2 Rb1 68.05(14) 3_666 1_554 ?
Te3 Te2 Rb2 85.28(14) 3_666 1_555 ?
Te3 Te2 Te4 58.70(16) 3_766 1_554 ?
Te3 Te2 Te4 120.4(2) 3_766 1_555 ?
Te3 Te2 Te4 128.1(2) 3_766 3_666 ?
Te3 Te2 Rb1 88.11(14) 3_766 1_554 ?
Te3 Te2 Rb2 77.45(15) 3_766 1_555 ?
Te4 Te2 Te4 160.5(3) 1_554 1_555 ?
Te4 Te2 Te4 123.3(2) 1_554 3_666 ?
Te4 Te2 Rb1 60.21(14) 1_554 1_554 ?
Te4 Te2 Rb2 105.97(16) 1_554 1_555 ?
Te4 Te2 Te4 73.85(16) 1_555 3_666 ?
Te4 Te2 Rb1 100.88(15) 1_555 1_554 ?
Te4 Te2 Rb2 57.40(13) 1_555 1_555 ?
Te4 Te2 Rb1 141.51(15) 3_666 1_554 ?
Te4 Te2 Rb2 130.75(14) 3_666 1_555 ?
Rb1 Te2 Rb2 62.18(7) 1_554 1_555 ?
W1 Te3 W1 62.54(19) 1_555 3_767 ?
W1 Te3 W2 63.81(17) 1_555 1_555 ?
W1 Te3 Te1 112.6(2) 1_555 1_555 ?
W1 Te3 Te1 49.34(19) 1_555 1_556 ?
W1 Te3 Te2 50.27(18) 1_555 3_666 ?
W1 Te3 Te2 109.9(2) 1_555 3_766 ?
W1 Te3 Te4 91.45(19) 1_555 3_666 ?
W1 Te3 Te4 89.06(18) 1_555 3_767 ?
W1 Te3 W2 76.21(16) 3_767 1_555 ?
W1 Te3 Te1 86.93(19) 3_767 1_555 ?
W1 Te3 Te1 78.6(2) 3_767 1_556 ?
W1 Te3 Te2 112.6(2) 3_767 3_666 ?
W1 Te3 Te2 48.87(18) 3_767 3_766 ?
W1 Te3 Te4 123.26(18) 3_767 3_666 ?
W1 Te3 Te4 49.33(15) 3_767 3_767 ?
W2 Te3 Te1 50.56(16) 1_555 1_555 ?
W2 Te3 Te1 112.9(2) 1_555 1_556 ?
W2 Te3 Te2 71.79(19) 1_555 3_666 ?
W2 Te3 Te2 86.29(18) 1_555 3_766 ?
W2 Te3 Te4 47.27(13) 1_555 3_666 ?
W2 Te3 Te4 125.49(16) 1_555 3_767 ?
Te1 Te3 Te1 160.8(3) 1_555 1_556 ?
Te1 Te3 Te2 112.6(2) 1_555 3_666 ?
Te1 Te3 Te2 56.87(16) 1_555 3_766 ?
Te1 Te3 Te4 56.09(15) 1_555 3_666 ?
Te1 Te3 Te4 115.28(19) 1_555 3_767 ?
Te1 Te3 Te2 62.92(16) 1_556 3_666 ?
Te1 Te3 Te2 118.6(2) 1_556 3_766 ?
Te1 Te3 Te4 122.85(19) 1_556 3_666 ?
Te1 Te3 Te4 63.81(16) 1_556 3_767 ?
Te2 Te3 Te2 155.3(3) 3_666 3_766 ?
Te2 Te3 Te4 59.94(16) 3_666 3_666 ?
Te2 Te3 Te4 126.30(19) 3_666 3_767 ?
Te2 Te3 Te4 112.82(18) 3_766 3_666 ?
Te2 Te3 Te4 58.42(16) 3_766 3_767 ?
Te4 Te3 Te4 170.67(16) 3_666 3_767 ?
W1 Te4 W2 62.74(17) 1_555 1_555 ?
W1 Te4 W2 93.90(15) 1_555 3_666 ?
W1 Te4 Te1 100.33(18) 1_555 3_666 ?
W1 Te4 Te1 74.52(19) 1_555 3_766 ?
W1 Te4 Te2 111.8(2) 1_555 1_555 ?
W1 Te4 Te2 51.00(18) 1_555 1_556 ?
W1 Te4 Te2 49.37(16) 1_555 3_666 ?
W1 Te4 Te3 139.40(18) 1_555 3_666 ?
W1 Te4 Te3 47.45(15) 1_555 3_767 ?
W1 Te4 Rb1 109.92(19) 1_555 1_555 ?
W1 Te4 Rb2 126.44(19) 1_555 1_555 ?
W2 Te4 W2 70.01(16) 1_555 3_666 ?
W2 Te4 Te1 119.3(2) 1_555 3_666 ?
W2 Te4 Te1 45.46(16) 1_555 3_766 ?
W2 Te4 Te2 49.34(17) 1_555 1_555 ?
W2 Te4 Te2 112.1(2) 1_555 1_556 ?
W2 Te4 Te2 70.95(19) 1_555 3_666 ?
W2 Te4 Te3 94.29(17) 1_555 3_666 ?
W2 Te4 Te3 84.47(17) 1_555 3_767 ?
W2 Te4 Rb1 172.64(18) 1_555 1_555 ?
W2 Te4 Rb2 94.21(16) 1_555 1_555 ?
W2 Te4 Te1 52.57(16) 3_666 3_666 ?
W2 Te4 Te1 112.79(18) 3_666 3_766 ?
W2 Te4 Te2 70.42(18) 3_666 1_555 ?
W2 Te4 Te2 99.35(18) 3_666 1_556 ?
W2 Te4 Te2 49.05(14) 3_666 3_666 ?
W2 Te4 Te3 45.59(12) 3_666 3_666 ?
W2 Te4 Te3 140.99(17) 3_666 3_767 ?
W2 Te4 Rb1 111.21(15) 3_666 1_555 ?
W2 Te4 Rb2 124.44(15) 3_666 1_555 ?
Te1 Te4 Te1 164.7(2) 3_666 3_766 ?
Te1 Te4 Te2 115.6(2) 3_666 1_555 ?
Te1 Te4 Te2 65.42(16) 3_666 1_556 ?
Te1 Te4 Te2 58.08(15) 3_666 3_666 ?
Te1 Te4 Te3 60.34(16) 3_666 3_666 ?
Te1 Te4 Te3 128.14(18) 3_666 3_767 ?
Te1 Te4 Rb1 59.92(13) 3_666 1_555 ?
Te1 Te4 Rb2 131.96(18) 3_666 1_555 ?
Te1 Te4 Te2 55.64(15) 3_766 1_555 ?
Te1 Te4 Te2 118.1(2) 3_766 1_556 ?
Te1 Te4 Te2 110.1(2) 3_766 3_666 ?
Te1 Te4 Te3 114.20(17) 3_766 3_666 ?
Te1 Te4 Te3 58.76(15) 3_766 3_767 ?
Te1 Te4 Rb1 135.32(17) 3_766 1_555 ?
Te1 Te4 Rb2 57.60(12) 3_766 1_555 ?
Te2 Te4 Te2 160.5(3) 1_555 1_556 ?
Te2 Te4 Te2 106.1(2) 1_555 3_666 ?
Te2 Te4 Te3 58.90(16) 1_555 3_666 ?
Te2 Te4 Te3 114.40(19) 1_555 3_767 ?
Te2 Te4 Rb1 138.01(19) 1_555 1_555 ?
Te2 Te4 Rb2 60.41(14) 1_555 1_555 ?
Te2 Te4 Te2 56.74(15) 1_556 3_666 ?
Te2 Te4 Te3 125.76(19) 1_556 3_666 ?
Te2 Te4 Te3 62.88(17) 1_556 3_767 ?
Te2 Te4 Rb1 60.65(14) 1_556 1_555 ?
Te2 Te4 Rb2 134.92(19) 1_556 1_555 ?
Te2 Te4 Te3 92.84(15) 3_666 3_666 ?
Te2 Te4 Te3 95.47(16) 3_666 3_767 ?
Te2 Te4 Rb1 104.10(13) 3_666 1_555 ?
Te2 Te4 Rb2 164.96(17) 3_666 1_555 ?
Te3 Te4 Te3 170.67(17) 3_666 3_767 ?
Te3 Te4 Rb1 91.37(13) 3_666 1_555 ?
Te3 Te4 Rb2 85.64(12) 3_666 1_555 ?
Te3 Te4 Rb1 90.70(13) 3_767 1_555 ?
Te3 Te4 Rb2 85.24(12) 3_767 1_555 ?
Rb1 Te4 Rb2 90.90(10) 1_555 1_555 ?
Te1 Rb1 Te1 112.53(15) 2_646 3_666 ?
Te1 Rb1 Te2 169.91(16) 2_646 1_556 ?
Te1 Rb1 Te2 64.11(10) 2_646 4_556 ?
Te1 Rb1 Te4 128.24(17) 2_646 1_555 ?
Te1 Rb1 Te4 57.90(12) 2_646 4_555 ?
Te1 Rb1 Rb2 56.83(7) 2_646 1_455 ?
Te1 Rb1 Rb2 120.48(10) 2_646 1_556 ?
Te1 Rb1 Te2 64.11(10) 3_666 1_556 ?
Te1 Rb1 Te2 169.91(16) 3_666 4_556 ?
Te1 Rb1 Te4 57.90(12) 3_666 1_555 ?
Te1 Rb1 Te4 128.24(17) 3_666 4_555 ?
Te1 Rb1 Rb2 56.83(7) 3_666 1_455 ?
Te1 Rb1 Rb2 120.48(10) 3_666 1_556 ?
Te2 Rb1 Te2 117.40(14) 1_556 4_556 ?
Te2 Rb1 Te4 59.15(13) 1_556 1_555 ?
Te2 Rb1 Te4 132.00(18) 1_556 4_555 ?
Te2 Rb1 Rb2 117.25(10) 1_556 1_455 ?
Te2 Rb1 Rb2 58.88(7) 1_556 1_556 ?
Te2 Rb1 Te4 132.00(18) 4_556 1_555 ?
Te2 Rb1 Te4 59.15(13) 4_556 4_555 ?
Te2 Rb1 Rb2 117.25(10) 4_556 1_455 ?
Te2 Rb1 Rb2 58.88(7) 4_556 1_556 ?
Te4 Rb1 Te4 87.52(15) 1_555 4_555 ?
Te4 Rb1 Rb2 101.60(11) 1_555 1_455 ?
Te4 Rb1 Rb2 102.73(12) 1_555 1_556 ?
Te4 Rb1 Rb2 101.60(11) 4_555 1_455 ?
Te4 Rb1 Rb2 102.73(12) 4_555 1_556 ?
Rb2 Rb1 Rb2 146.08(3) 1_455 1_556 ?
Te1 Rb2 Te1 112.23(15) 2_746 3_766 ?
Te1 Rb2 Te2 153.84(16) 2_746 1_555 ?
Te1 Rb2 Te2 58.53(10) 2_746 4_555 ?
Te1 Rb2 Te4 140.01(19) 2_746 1_555 ?
Te1 Rb2 Te4 65.50(14) 2_746 4_555 ?
Te1 Rb2 Rb1 113.75(10) 2_746 1_554 ?
Te1 Rb2 Rb1 56.68(7) 2_746 1_655 ?
Te1 Rb2 Te2 58.53(10) 3_766 1_555 ?
Te1 Rb2 Te2 153.84(16) 3_766 4_555 ?
Te1 Rb2 Te4 65.50(14) 3_766 1_555 ?
Te1 Rb2 Te4 140.01(19) 3_766 4_555 ?
Te1 Rb2 Rb1 113.75(10) 3_766 1_554 ?
Te1 Rb2 Rb1 56.68(7) 3_766 1_655 ?
Te2 Rb2 Te2 117.53(14) 1_555 4_555 ?
Te2 Rb2 Te4 62.19(14) 1_555 1_555 ?
Te2 Rb2 Te4 138.57(18) 1_555 4_555 ?
Te2 Rb2 Rb1 58.94(7) 1_555 1_554 ?
Te2 Rb2 Rb1 113.52(10) 1_555 1_655 ?
Te2 Rb2 Te4 138.57(18) 4_555 1_555 ?
Te2 Rb2 Te4 62.19(14) 4_555 4_555 ?
Te2 Rb2 Rb1 58.94(7) 4_555 1_554 ?
Te2 Rb2 Rb1 113.52(10) 4_555 1_655 ?
Te4 Rb2 Te4 90.67(15) 1_555 4_555 ?
Te4 Rb2 Rb1 101.94(12) 1_555 1_554 ?
Te4 Rb2 Rb1 101.73(11) 1_555 1_655 ?
Te4 Rb2 Rb1 101.94(12) 4_555 1_554 ?
Te4 Rb2 Rb1 101.73(11) 4_555 1_655 ?
Rb1 Rb2 Rb1 146.08(2) 1_554 1_655 ?

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

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_CsxWTe2
_database_code_depnum_ccdc_archive 'CCDC 2390900'
loop_
_audit_author_name
_audit_author_address
'Patrick Schmidt'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Te8 W4, 2(Cs)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Cs2 Te8 W4'
_chemical_formula_weight         2021.98
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
w 29.08180 1.72029 15.43000 9.22590 14.43270 0.32170 5.11982 57.05600 9.88750
-6.04800 5.57700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
te 19.96440 4.81742 19.01380 0.42088 6.14487 28.52840 2.52390 70.84030 4.35200
-0.41800 6.35200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cs 20.38920 3.56900 19.10620 0.31070 10.66200 24.38790 1.49530 213.90399
3.33520 -1.02200 7.90400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y+1/2,z

_cell_length_a                   7.29984(6)
_cell_length_b                   18.5213(3)
_cell_length_c                   7.24484(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.9297(4)
_cell_angle_gamma                90.0000
_cell_volume                     857.290(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.01
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_exptl_crystal_description       powder
_pd_char_particle_morphology     plate-like
_pd_char_colour                  black

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    185.981
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    7.833

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  'NIST silicon standard (640f)'

_diffrn_ambient_temperature      298
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.54060

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  'STOE StadIP'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7571
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        118.55000
_pd_meas_2theta_range_inc        0.015000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'Modified Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     
'Modified March-Dollase (020), Pref1 = 1.34779, Pref2 = 0.18115'

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.7526
_pd_proc_ls_prof_wR_factor       4.9490
_pd_proc_ls_prof_wR_expected     4.5411

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       8.6594
_pd_proc_ls_prof_cwR_factor      9.3004
_pd_proc_ls_prof_cwR_expected    8.5340

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.1877
_pd_proc_ls_prof_echi2           1.2175

#  Items related to LS refinement

_refine_ls_R_I_factor            1.7201
_refine_ls_number_reflns         1383
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   1.0898
_refine_ls_shift/su_max          0.0000

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0014
_pd_proc_2theta_range_max        118.5514
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     none

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    Expo2014
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
W1 0.8036(3) 0.4964(2) 0.9880(3) 0.0183(2) 1.00000 Uiso W
W2 0.7421(3) 0.50674(18) 0.5698(3) 0.0183(2) 1.00000 Uiso W
Te1 0.9277(5) 0.5776(2) 0.3559(5) 0.0219(3) 1.00000 Uiso Te
Te2 0.5844(6) 0.42827(17) 0.1851(6) 0.0219(3) 1.00000 Uiso Te
Te3 0.9238(5) 0.61294(17) 0.8464(5) 0.0219(3) 1.00000 Uiso Te
Te4 0.5717(5) 0.39776(19) 0.6804(6) 0.0219(3) 1.00000 Uiso Te
Cs1 0.3697(6) 0.25000 0.9041(6) 0.03102 1.00000 Uiso Cs
Cs2 0.7741(6) 0.25000 0.4824(6) 0.03102 1.00000 Uiso Cs

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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
W1 W1 2.791(3) 3_767 ?
W1 W2 2.846(3) 1_555 ?
W1 W2 3.315(2) 3_767 ?
W1 Te1 2.802(4) 1_556 ?
W1 Te2 2.899(6) 1_556 ?
W1 Te2 2.847(5) 3_666 ?
W1 Te3 2.711(5) 1_555 ?
W1 Te3 2.682(4) 3_767 ?
W1 Te4 2.742(4) 1_555 ?
W2 W1 2.846(3) 1_555 ?
W2 W1 3.315(2) 3_767 ?
W2 W2 3.181(3) 3_666 ?
W2 Te1 2.827(5) 1_555 ?
W2 Te1 2.699(5) 3_766 ?
W2 Te2 2.846(4) 1_555 ?
W2 Te2 3.792(6) 3_666 ?
W2 Te3 2.659(4) 1_555 ?
W2 Te4 2.688(5) 1_555 ?
W2 Te4 2.765(4) 3_666 ?
Te1 W1 2.802(4) 1_554 ?
Te1 W2 2.827(5) 1_555 ?
Te1 W2 2.699(5) 3_766 ?
Te1 Te1 3.407(5) 3_766 ?
Te1 Te2 3.530(5) 1_555 ?
Te1 Te2 3.895(4) 3_665 ?
Te1 Te2 3.507(4) 3_766 ?
Te1 Te3 3.735(6) 1_554 ?
Te1 Te3 3.627(6) 1_555 ?
Te1 Te4 3.555(6) 3_666 ?
Te1 Te4 3.816(6) 3_766 ?
Te1 Cs1 3.808(4) 2_656 ?
Te1 Cs2 3.720(4) 2_756 ?
Te2 W1 2.899(6) 1_554 ?
Te2 W1 2.847(5) 3_666 ?
Te2 W2 2.846(4) 1_555 ?
Te2 W2 3.792(6) 3_666 ?
Te2 Te1 3.530(5) 1_555 ?
Te2 Te1 3.895(4) 3_665 ?
Te2 Te1 3.507(4) 3_766 ?
Te2 Te2 3.546(5) 3_665 ?
Te2 Te3 3.685(6) 3_666 ?
Te2 Te3 3.784(6) 3_766 ?
Te2 Te4 3.656(7) 1_554 ?
Te2 Te4 3.678(7) 1_555 ?
Te2 Te4 3.702(5) 3_666 ?
Te2 Cs1 3.797(4) 1_554 ?
Te2 Cs2 3.817(4) 1_555 ?
Te3 W1 2.711(5) 1_555 ?
Te3 W1 2.682(4) 3_767 ?
Te3 W2 2.659(4) 1_555 ?
Te3 Te1 3.627(6) 1_555 ?
Te3 Te1 3.735(6) 1_556 ?
Te3 Te2 3.685(6) 3_666 ?
Te3 Te2 3.784(6) 3_766 ?
Te3 Te4 3.786(4) 3_666 ?
Te3 Te4 3.625(4) 3_767 ?
Te4 W1 2.742(4) 1_555 ?
Te4 W2 2.688(5) 1_555 ?
Te4 W2 2.765(4) 3_666 ?
Te4 Te1 3.555(6) 3_666 ?
Te4 Te1 3.816(6) 3_766 ?
Te4 Te2 3.678(7) 1_555 ?
Te4 Te2 3.656(7) 1_556 ?
Te4 Te2 3.702(5) 3_666 ?
Te4 Te3 3.786(4) 3_666 ?
Te4 Te3 3.625(4) 3_767 ?
Te4 Cs1 3.821(6) 1_555 ?
Te4 Cs2 3.712(6) 1_555 ?
Cs1 Te1 3.808(4) 2_646 ?
Cs1 Te1 3.808(4) 3_666 ?
Cs1 Te2 3.797(4) 1_556 ?
Cs1 Te2 3.797(4) 4_556 ?
Cs1 Te4 3.821(6) 1_555 ?
Cs1 Te4 3.821(6) 4_555 ?
Cs1 Cs2 3.923(5) 1_455 ?
Cs1 Cs2 3.782(5) 1_556 ?
Cs2 Te1 3.720(4) 2_746 ?
Cs2 Te1 3.720(4) 3_766 ?
Cs2 Te2 3.817(4) 1_555 ?
Cs2 Te2 3.817(4) 4_555 ?
Cs2 Te4 3.712(6) 1_555 ?
Cs2 Te4 3.712(6) 4_555 ?
Cs2 Cs1 3.782(5) 1_554 ?
Cs2 Cs1 3.923(5) 1_655 ?

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
W1 W1 W2 72.02(11) 3_767 1_555 ?
W1 W1 W2 54.77(10) 3_767 3_767 ?
W1 W1 Te1 93.75(19) 3_767 1_556 ?
W1 W1 Te2 141.8(3) 3_767 1_556 ?
W1 W1 Te2 141.0(2) 3_767 3_666 ?
W1 W1 Te3 58.31(15) 3_767 1_555 ?
W1 W1 Te3 59.37(15) 3_767 3_767 ?
W1 W1 Te4 107.11(17) 3_767 1_555 ?
W2 W1 W2 126.79(11) 1_555 3_767 ?
W2 W1 Te1 142.04(20) 1_555 1_556 ?
W2 W1 Te2 135.5(2) 1_555 1_556 ?
W2 W1 Te2 83.52(19) 1_555 3_666 ?
W2 W1 Te3 57.11(15) 1_555 1_555 ?
W2 W1 Te3 103.17(17) 1_555 3_767 ?
W2 W1 Te4 57.47(15) 1_555 1_555 ?
W2 W1 Te1 51.54(12) 3_767 1_556 ?
W2 W1 Te2 92.80(17) 3_767 1_556 ?
W2 W1 Te2 138.71(17) 3_767 3_666 ?
W2 W1 Te3 91.38(15) 3_767 1_555 ?
W2 W1 Te3 51.34(12) 3_767 3_767 ?
W2 W1 Te4 135.19(16) 3_767 1_555 ?
Te1 W1 Te2 76.50(19) 1_556 1_556 ?
Te1 W1 Te2 87.19(17) 1_556 3_666 ?
Te1 W1 Te3 85.3(2) 1_556 1_555 ?
Te1 W1 Te3 98.7(2) 1_556 3_767 ?
Te1 W1 Te4 156.8(2) 1_556 1_555 ?
Te2 W1 Te2 76.21(19) 1_556 3_666 ?
Te2 W1 Te3 152.8(3) 1_556 1_555 ?
Te2 W1 Te3 85.3(2) 1_556 3_767 ?
Te2 W1 Te4 80.8(2) 1_556 1_555 ?
Te2 W1 Te3 83.0(2) 3_666 1_555 ?
Te2 W1 Te3 158.8(2) 3_666 3_767 ?
Te2 W1 Te4 82.94(20) 3_666 1_555 ?
Te3 W1 Te3 117.7(2) 1_555 3_767 ?
Te3 W1 Te4 114.1(2) 1_555 1_555 ?
Te3 W1 Te4 83.87(17) 3_767 1_555 ?
W1 W2 W1 53.21(9) 1_555 3_767 ?
W1 W2 W2 84.95(10) 1_555 3_666 ?
W1 W2 Te1 138.1(2) 1_555 1_555 ?
W1 W2 Te1 94.76(20) 1_555 3_766 ?
W1 W2 Te2 142.1(2) 1_555 1_555 ?
W1 W2 Te2 48.25(13) 1_555 3_666 ?
W1 W2 Te3 58.89(15) 1_555 1_555 ?
W1 W2 Te4 59.32(16) 1_555 1_555 ?
W1 W2 Te4 113.26(18) 1_555 3_666 ?
W1 W2 W2 138.09(11) 3_767 3_666 ?
W1 W2 Te1 90.99(15) 3_767 1_555 ?
W1 W2 Te1 54.38(13) 3_767 3_766 ?
W1 W2 Te2 132.78(16) 3_767 1_555 ?
W1 W2 Te2 96.58(15) 3_767 3_666 ?
W1 W2 Te3 51.94(12) 3_767 1_555 ?
W1 W2 Te4 95.14(16) 3_767 1_555 ?
W1 W2 Te4 140.28(15) 3_767 3_666 ?
W2 W2 Te1 128.0(2) 3_666 1_555 ?
W2 W2 Te1 139.97(19) 3_666 3_766 ?
W2 W2 Te2 77.74(17) 3_666 1_555 ?
W2 W2 Te2 47.18(12) 3_666 3_666 ?
W2 W2 Te3 111.72(16) 3_666 1_555 ?
W2 W2 Te4 55.44(14) 3_666 1_555 ?
W2 W2 Te4 53.20(13) 3_666 3_666 ?
Te1 W2 Te1 76.08(19) 1_555 3_766 ?
Te1 W2 Te2 76.96(18) 1_555 1_555 ?
Te1 W2 Te2 133.3(3) 1_555 3_666 ?
Te1 W2 Te3 82.7(2) 1_555 1_555 ?
Te1 W2 Te4 157.7(3) 1_555 1_555 ?
Te1 W2 Te4 78.95(20) 1_555 3_666 ?
Te1 W2 Te2 78.40(17) 3_766 1_555 ?
Te1 W2 Te2 142.5(3) 3_766 3_666 ?
Te1 W2 Te3 101.9(2) 3_766 1_555 ?
Te1 W2 Te4 90.2(2) 3_766 1_555 ?
Te1 W2 Te4 151.4(2) 3_766 3_666 ?
Te2 W2 Te2 124.9(2) 1_555 3_666 ?
Te2 W2 Te3 159.0(2) 1_555 1_555 ?
Te2 W2 Te4 83.2(2) 1_555 1_555 ?
Te2 W2 Te4 82.55(19) 1_555 3_666 ?
Te2 W2 Te3 67.03(18) 3_666 1_555 ?
Te2 W2 Te4 67.20(18) 3_666 1_555 ?
Te2 W2 Te4 66.10(18) 3_666 3_666 ?
Te3 W2 Te4 117.7(2) 1_555 1_555 ?
Te3 W2 Te4 88.50(17) 1_555 3_666 ?
Te4 W2 Te4 108.6(2) 1_555 3_666 ?
W1 Te1 W2 104.60(18) 1_554 1_555 ?
W1 Te1 W2 74.08(14) 1_554 3_766 ?
W1 Te1 Te1 89.53(16) 1_554 3_766 ?
W1 Te1 Te2 52.98(15) 1_554 1_555 ?
W1 Te1 Te2 46.89(13) 1_554 3_665 ?
W1 Te1 Te2 126.74(17) 1_554 3_766 ?
W1 Te1 Te3 46.34(15) 1_554 1_554 ?
W1 Te1 Te3 151.2(2) 1_554 1_555 ?
W1 Te1 Te4 98.65(20) 1_554 3_666 ?
W1 Te1 Te4 83.01(16) 1_554 3_766 ?
W1 Te1 Cs1 97.75(15) 1_554 2_656 ?
W1 Te1 Cs2 129.12(16) 1_554 2_756 ?
W2 Te1 W2 103.92(19) 1_555 3_766 ?
W2 Te1 Te1 50.27(15) 1_555 3_766 ?
W2 Te1 Te2 51.77(15) 1_555 1_555 ?
W2 Te1 Te2 93.29(16) 1_555 3_665 ?
W2 Te1 Te2 90.12(17) 1_555 3_766 ?
W2 Te1 Te3 147.8(2) 1_555 1_554 ?
W2 Te1 Te3 46.66(15) 1_555 1_555 ?
W2 Te1 Te4 49.75(15) 1_555 3_666 ?
W2 Te1 Te4 145.3(2) 1_555 3_766 ?
W2 Te1 Cs1 110.53(16) 1_555 2_656 ?
W2 Te1 Cs2 126.05(18) 1_555 2_756 ?
W2 Te1 Te1 53.65(16) 3_766 3_766 ?
W2 Te1 Te2 91.75(18) 3_766 1_555 ?
W2 Te1 Te2 120.95(16) 3_766 3_665 ?
W2 Te1 Te2 52.67(14) 3_766 3_766 ?
W2 Te1 Te3 82.97(16) 3_766 1_554 ?
W2 Te1 Te3 109.8(2) 3_766 1_555 ?
W2 Te1 Te4 150.9(2) 3_766 3_666 ?
W2 Te1 Cs1 145.53(17) 3_766 2_656 ?
W2 Te1 Cs2 95.96(15) 3_766 2_756 ?
Te1 Te1 Te2 60.70(13) 3_766 1_555 ?
Te1 Te1 Te2 117.08(16) 3_766 3_665 ?
Te1 Te1 Te2 61.39(14) 3_766 3_766 ?
Te1 Te1 Te3 127.27(19) 3_766 1_554 ?
Te1 Te1 Te3 72.47(16) 3_766 1_555 ?
Te1 Te1 Te4 98.99(17) 3_766 3_666 ?
Te1 Te1 Te4 96.89(19) 3_766 3_766 ?
Te1 Te1 Cs1 160.78(16) 3_766 2_656 ?
Te1 Te1 Cs2 124.79(16) 3_766 2_756 ?
Te2 Te1 Te2 56.80(12) 1_555 3_665 ?
Te2 Te1 Te2 122.09(17) 1_555 3_766 ?
Te2 Te1 Te3 97.25(19) 1_555 1_554 ?
Te2 Te1 Te3 98.29(17) 1_555 1_555 ?
Te2 Te1 Te4 63.00(15) 1_555 3_666 ?
Te2 Te1 Te4 127.6(2) 1_555 3_766 ?
Te2 Te1 Cs1 110.21(13) 1_555 2_656 ?
Te2 Te1 Cs2 172.28(16) 1_555 2_756 ?
Te2 Te1 Te2 173.44(16) 3_665 3_766 ?
Te2 Te1 Te3 57.70(14) 3_665 1_554 ?
Te2 Te1 Te3 122.16(17) 3_665 1_555 ?
Te2 Te1 Te4 58.57(15) 3_665 3_666 ?
Te2 Te1 Te4 114.77(16) 3_665 3_766 ?
Te2 Te1 Cs1 59.05(10) 3_665 2_656 ?
Te2 Te1 Cs2 118.12(14) 3_665 2_756 ?
Te2 Te1 Te3 117.47(17) 3_766 1_554 ?
Te2 Te1 Te3 64.04(16) 3_766 1_555 ?
Te2 Te1 Te4 127.51(18) 3_766 3_666 ?
Te2 Te1 Te4 60.12(15) 3_766 3_766 ?
Te2 Te1 Cs1 124.72(15) 3_766 2_656 ?
Te2 Te1 Cs2 63.69(11) 3_766 2_756 ?
Te3 Te1 Te3 159.5(2) 1_554 1_555 ?
Te3 Te1 Te4 112.8(2) 1_554 3_666 ?
Te3 Te1 Te4 57.36(14) 1_554 3_766 ?
Te3 Te1 Cs1 68.55(14) 1_554 2_656 ?
Te3 Te1 Cs2 83.36(14) 1_554 2_756 ?
Te3 Te1 Te4 63.61(14) 1_555 3_666 ?
Te3 Te1 Te4 120.5(2) 1_555 3_766 ?
Te3 Te1 Cs1 93.47(15) 1_555 2_656 ?
Te3 Te1 Cs2 79.47(16) 1_555 2_756 ?
Te4 Te1 Te4 164.0(2) 3_666 3_766 ?
Te4 Te1 Cs1 62.42(14) 3_666 2_656 ?
Te4 Te1 Cs2 109.63(18) 3_666 2_756 ?
Te4 Te1 Cs1 101.62(16) 3_766 2_656 ?
Te4 Te1 Cs2 59.01(14) 3_766 2_756 ?
Cs1 Te1 Cs2 62.79(11) 2_656 2_756 ?
W1 Te2 W1 103.79(18) 1_554 3_666 ?
W1 Te2 W2 101.65(18) 1_554 1_555 ?
W1 Te2 W2 135.59(19) 1_554 3_666 ?
W1 Te2 Te1 50.52(16) 1_554 1_555 ?
W1 Te2 Te1 90.36(16) 1_554 3_665 ?
W1 Te2 Te1 86.05(17) 1_554 3_766 ?
W1 Te2 Te2 51.24(16) 1_554 3_665 ?
W1 Te2 Te3 147.0(2) 1_554 3_666 ?
W1 Te2 Te4 47.75(17) 1_554 1_554 ?
W1 Te2 Te4 145.9(2) 1_554 1_555 ?
W1 Te2 Te4 93.7(2) 1_554 3_666 ?
W1 Te2 Cs1 107.31(17) 1_554 1_554 ?
W1 Te2 Cs2 121.23(19) 1_554 1_555 ?
W1 Te2 W2 91.49(14) 3_666 1_555 ?
W1 Te2 W2 48.24(14) 3_666 3_666 ?
W1 Te2 Te1 99.02(16) 3_666 1_555 ?
W1 Te2 Te1 45.93(13) 3_666 3_665 ?
W1 Te2 Te1 140.41(16) 3_666 3_766 ?
W1 Te2 Te2 52.55(15) 3_666 3_665 ?
W1 Te2 Te3 46.92(15) 3_666 3_666 ?
W1 Te2 Te3 147.5(2) 3_666 3_766 ?
W1 Te2 Te4 95.5(2) 3_666 1_554 ?
W1 Te2 Te4 90.91(18) 3_666 1_555 ?
W1 Te2 Te4 47.32(14) 3_666 3_666 ?
W1 Te2 Cs1 97.20(15) 3_666 1_554 ?
W1 Te2 Cs2 133.19(16) 3_666 1_555 ?
W2 Te2 W2 55.07(14) 1_555 3_666 ?
W2 Te2 Te1 51.27(15) 1_555 1_555 ?
W2 Te2 Te1 137.41(15) 1_555 3_665 ?
W2 Te2 Te1 48.93(13) 1_555 3_766 ?
W2 Te2 Te2 100.72(17) 1_555 3_665 ?
W2 Te2 Te3 94.85(16) 1_555 3_666 ?
W2 Te2 Te3 102.47(19) 1_555 3_766 ?
W2 Te2 Te4 149.4(2) 1_555 1_554 ?
W2 Te2 Te4 46.54(16) 1_555 1_555 ?
W2 Te2 Te4 47.78(14) 1_555 3_666 ?
W2 Te2 Cs1 146.68(16) 1_555 1_554 ?
W2 Te2 Cs2 91.41(14) 1_555 1_555 ?
W2 Te2 Te1 95.02(16) 3_666 1_555 ?
W2 Te2 Te1 88.02(14) 3_666 3_665 ?
W2 Te2 Te1 98.39(15) 3_666 3_766 ?
W2 Te2 Te2 92.82(17) 3_666 3_665 ?
W2 Te2 Te3 157.22(20) 3_666 3_766 ?
W2 Te2 Te4 143.1(2) 3_666 1_554 ?
W2 Te2 Cs1 109.71(15) 3_666 1_554 ?
W2 Te2 Cs2 98.57(14) 3_666 1_555 ?
Te1 Te2 Te1 123.20(15) 1_555 3_665 ?
Te1 Te2 Te1 57.91(13) 1_555 3_766 ?
Te1 Te2 Te2 66.80(13) 1_555 3_665 ?
Te1 Te2 Te3 134.97(19) 1_555 3_666 ?
Te1 Te2 Te3 69.25(16) 1_555 3_766 ?
Te1 Te2 Te4 98.16(18) 1_555 1_554 ?
Te1 Te2 Te4 97.30(20) 1_555 1_555 ?
Te1 Te2 Te4 58.83(15) 1_555 3_666 ?
Te1 Te2 Cs1 155.26(15) 1_555 1_554 ?
Te1 Te2 Cs2 118.53(15) 1_555 1_555 ?
Te1 Te2 Te1 173.44(15) 3_665 3_766 ?
Te1 Te2 Te2 56.40(12) 3_665 3_665 ?
Te1 Te2 Te3 58.97(14) 3_665 3_666 ?
Te1 Te2 Te3 114.23(16) 3_665 3_766 ?
Te1 Te2 Te4 56.06(15) 3_665 1_554 ?
Te1 Te2 Te4 120.84(18) 3_665 1_555 ?
Te1 Te2 Te4 91.22(15) 3_665 3_666 ?
Te1 Te2 Cs1 59.33(10) 3_665 1_554 ?
Te1 Te2 Cs2 116.95(13) 3_665 1_555 ?
Te1 Te2 Te2 124.22(16) 3_766 3_665 ?
Te1 Te2 Te3 125.63(17) 3_766 3_666 ?
Te1 Te2 Te3 59.53(15) 3_766 3_766 ?
Te1 Te2 Te4 117.80(18) 3_766 1_554 ?
Te1 Te2 Te4 64.11(16) 3_766 1_555 ?
Te1 Te2 Te4 94.48(15) 3_766 3_666 ?
Te1 Te2 Cs1 116.61(14) 3_766 1_554 ?
Te1 Te2 Cs2 60.88(11) 3_766 1_555 ?
Te2 Te2 Te3 97.89(19) 3_665 3_666 ?
Te2 Te2 Te3 95.64(17) 3_665 3_766 ?
Te2 Te2 Te4 61.84(16) 3_665 1_554 ?
Te2 Te2 Te4 133.6(2) 3_665 1_555 ?
Te2 Te2 Te4 60.55(16) 3_665 3_666 ?
Te2 Te2 Cs1 110.11(13) 3_665 1_554 ?
Te2 Te2 Cs2 166.74(16) 3_665 1_555 ?
Te3 Te2 Te3 155.6(2) 3_666 3_766 ?
Te3 Te2 Te4 111.6(2) 3_666 1_554 ?
Te3 Te2 Te4 61.89(16) 3_666 1_555 ?
Te3 Te2 Te4 76.57(16) 3_666 3_666 ?
Te3 Te2 Cs1 69.18(15) 3_666 1_554 ?
Te3 Te2 Cs2 86.29(15) 3_666 1_555 ?
Te3 Te2 Te4 58.29(15) 3_766 1_554 ?
Te3 Te2 Te4 120.0(2) 3_766 1_555 ?
Te3 Te2 Te4 127.8(2) 3_766 3_666 ?
Te3 Te2 Cs1 87.12(15) 3_766 1_554 ?
Te3 Te2 Cs2 76.33(16) 3_766 1_555 ?
Te4 Te2 Te4 162.1(3) 1_554 1_555 ?
Te4 Te2 Te4 122.4(2) 1_554 3_666 ?
Te4 Te2 Cs1 61.65(15) 1_554 1_554 ?
Te4 Te2 Cs2 104.91(18) 1_554 1_555 ?
Te4 Te2 Te4 73.78(17) 1_555 3_666 ?
Te4 Te2 Cs1 101.00(18) 1_555 1_554 ?
Te4 Te2 Cs2 59.34(15) 1_555 1_555 ?
Te4 Te2 Cs1 142.96(16) 3_666 1_554 ?
Te4 Te2 Cs2 132.70(14) 3_666 1_555 ?
Cs1 Te2 Cs2 59.56(10) 1_554 1_555 ?
W1 Te3 W1 62.32(16) 1_555 3_767 ?
W1 Te3 W2 64.00(16) 1_555 1_555 ?
W1 Te3 Te1 112.6(2) 1_555 1_555 ?
W1 Te3 Te1 48.38(15) 1_555 1_556 ?
W1 Te3 Te2 50.07(16) 1_555 3_666 ?
W1 Te3 Te2 110.6(2) 1_555 3_766 ?
W1 Te3 Te4 90.77(16) 1_555 3_666 ?
W1 Te3 Te4 88.01(16) 1_555 3_767 ?
W1 Te3 W2 76.72(14) 3_767 1_555 ?
W1 Te3 Te1 86.92(17) 3_767 1_555 ?
W1 Te3 Te1 77.07(17) 3_767 1_556 ?
W1 Te3 Te2 112.2(2) 3_767 3_666 ?
W1 Te3 Te2 49.78(16) 3_767 3_766 ?
W1 Te3 Te4 123.49(16) 3_767 3_666 ?
W1 Te3 Te4 48.78(13) 3_767 3_767 ?
W2 Te3 Te1 50.63(15) 1_555 1_555 ?
W2 Te3 Te1 112.19(18) 1_555 1_556 ?
W2 Te3 Te2 71.33(18) 1_555 3_666 ?
W2 Te3 Te2 86.98(18) 1_555 3_766 ?
W2 Te3 Te4 46.89(12) 1_555 3_666 ?
W2 Te3 Te4 125.48(16) 1_555 3_767 ?
Te1 Te3 Te1 159.5(2) 1_555 1_556 ?
Te1 Te3 Te2 112.8(2) 1_555 3_666 ?
Te1 Te3 Te2 56.44(14) 1_555 3_766 ?
Te1 Te3 Te4 57.27(14) 1_555 3_666 ?
Te1 Te3 Te4 115.52(17) 1_555 3_767 ?
Te1 Te3 Te2 63.33(15) 1_556 3_666 ?
Te1 Te3 Te2 118.1(2) 1_556 3_766 ?
Te1 Te3 Te4 122.27(17) 1_556 3_666 ?
Te1 Te3 Te4 62.43(14) 1_556 3_767 ?
Te2 Te3 Te2 155.6(2) 3_666 3_766 ?
Te2 Te3 Te4 58.96(15) 3_666 3_666 ?
Te2 Te3 Te4 125.38(18) 3_666 3_767 ?
Te2 Te3 Te4 113.60(17) 3_766 3_666 ?
Te2 Te3 Te4 59.10(15) 3_766 3_767 ?
Te4 Te3 Te4 171.37(15) 3_666 3_767 ?
W1 Te4 W2 63.21(16) 1_555 1_555 ?
W1 Te4 W2 95.54(14) 1_555 3_666 ?
W1 Te4 Te1 100.51(17) 1_555 3_666 ?
W1 Te4 Te1 74.99(17) 1_555 3_766 ?
W1 Te4 Te2 113.2(2) 1_555 1_555 ?
W1 Te4 Te2 51.49(17) 1_555 1_556 ?
W1 Te4 Te2 49.75(14) 1_555 3_666 ?
W1 Te4 Te3 140.11(16) 1_555 3_666 ?
W1 Te4 Te3 47.35(13) 1_555 3_767 ?
W1 Te4 Cs1 110.22(17) 1_555 1_555 ?
W1 Te4 Cs2 126.91(19) 1_555 1_555 ?
W2 Te4 W2 71.36(16) 1_555 3_666 ?
W2 Te4 Te1 119.2(2) 1_555 3_666 ?
W2 Te4 Te1 45.02(16) 1_555 3_766 ?
W2 Te4 Te2 50.22(17) 1_555 1_555 ?
W2 Te4 Te2 113.0(2) 1_555 1_556 ?
W2 Te4 Te2 70.77(19) 1_555 3_666 ?
W2 Te4 Te3 95.34(16) 1_555 3_666 ?
W2 Te4 Te3 85.30(16) 1_555 3_767 ?
W2 Te4 Cs1 173.3(2) 1_555 1_555 ?
W2 Te4 Cs2 96.33(17) 1_555 1_555 ?
W2 Te4 Te1 51.29(15) 3_666 3_666 ?
W2 Te4 Te1 113.31(18) 3_666 3_766 ?
W2 Te4 Te2 70.49(18) 3_666 1_555 ?
W2 Te4 Te2 99.73(18) 3_666 1_556 ?
W2 Te4 Te2 49.67(14) 3_666 3_666 ?
W2 Te4 Te3 142.70(15) 3_666 3_767 ?
W2 Te4 Cs1 111.65(17) 3_666 1_555 ?
W2 Te4 Cs2 125.22(18) 3_666 1_555 ?
Te1 Te4 Te1 164.0(2) 3_666 3_766 ?
Te1 Te4 Te2 114.6(2) 3_666 1_555 ?
Te1 Te4 Te2 65.37(16) 3_666 1_556 ?
Te1 Te4 Te2 58.17(15) 3_666 3_666 ?
Te1 Te4 Te3 59.12(14) 3_666 3_666 ?
Te1 Te4 Te3 127.83(17) 3_666 3_767 ?
Te1 Te4 Cs1 62.03(14) 3_666 1_555 ?
Te1 Te4 Cs2 130.7(2) 3_666 1_555 ?
Te1 Te4 Te2 55.77(15) 3_766 1_555 ?
Te1 Te4 Te2 119.2(2) 3_766 1_556 ?
Te1 Te4 Te2 109.9(2) 3_766 3_666 ?
Te1 Te4 Te3 114.62(16) 3_766 3_666 ?
Te1 Te4 Te3 60.20(14) 3_766 3_767 ?
Te1 Te4 Cs1 133.9(2) 3_766 1_555 ?
Te1 Te4 Cs2 59.21(14) 3_766 1_555 ?
Te2 Te4 Te2 162.1(3) 1_555 1_556 ?
Te2 Te4 Te2 106.2(2) 1_555 3_666 ?
Te2 Te4 Te3 59.15(15) 1_555 3_666 ?
Te2 Te4 Te3 115.95(18) 1_555 3_767 ?
Te2 Te4 Cs1 136.1(2) 1_555 1_555 ?
Te2 Te4 Cs2 62.20(15) 1_555 1_555 ?
Te2 Te4 Te2 57.62(15) 1_556 3_666 ?
Te2 Te4 Te3 124.46(18) 1_556 3_666 ?
Te2 Te4 Te3 62.61(16) 1_556 3_767 ?
Te2 Te4 Cs1 60.98(15) 1_556 1_555 ?
Te2 Te4 Cs2 132.7(2) 1_556 1_555 ?
Te2 Te4 Te3 92.60(15) 3_666 3_666 ?
Te2 Te4 Te3 95.73(15) 3_666 3_767 ?
Te2 Te4 Cs1 106.30(14) 3_666 1_555 ?
Te2 Te4 Cs2 166.93(20) 3_666 1_555 ?
Te3 Te4 Te3 171.37(14) 3_666 3_767 ?
Te3 Te4 Cs1 90.78(15) 3_666 1_555 ?
Te3 Te4 Cs2 86.37(14) 3_666 1_555 ?
Te3 Te4 Cs1 89.06(15) 3_767 1_555 ?
Te3 Te4 Cs2 85.01(14) 3_767 1_555 ?
Cs1 Te4 Cs2 86.75(20) 1_555 1_555 ?
Te1 Cs1 Te1 113.97(16) 2_646 3_666 ?
Te1 Cs1 Te2 169.46(16) 2_646 1_556 ?
Te1 Cs1 Te2 61.62(10) 2_646 4_556 ?
Te1 Cs1 Te4 129.45(18) 2_646 1_555 ?
Te1 Cs1 Te4 55.55(13) 2_646 4_555 ?
Te1 Cs1 Cs2 57.51(11) 2_646 1_455 ?
Te1 Cs1 Cs2 120.05(14) 2_646 1_556 ?
Te1 Cs1 Te2 61.62(10) 3_666 1_556 ?
Te1 Cs1 Te2 169.46(16) 3_666 4_556 ?
Te1 Cs1 Te4 55.55(13) 3_666 1_555 ?
Te1 Cs1 Te4 129.45(18) 3_666 4_555 ?
Te1 Cs1 Cs2 57.51(11) 3_666 1_455 ?
Te1 Cs1 Cs2 120.05(14) 3_666 1_556 ?
Te2 Cs1 Te2 120.83(14) 1_556 4_556 ?
Te2 Cs1 Te4 57.37(14) 1_556 1_555 ?
Te2 Cs1 Te4 134.94(18) 1_556 4_555 ?
Te2 Cs1 Cs2 115.60(14) 1_556 1_455 ?
Te2 Cs1 Cs2 60.49(11) 1_556 1_556 ?
Te2 Cs1 Te4 134.94(18) 4_556 1_555 ?
Te2 Cs1 Te4 57.37(14) 4_556 4_555 ?
Te2 Cs1 Cs2 115.60(14) 4_556 1_455 ?
Te2 Cs1 Cs2 60.49(11) 4_556 1_556 ?
Te4 Cs1 Te4 91.48(16) 1_555 4_555 ?
Te4 Cs1 Cs2 100.33(16) 1_555 1_455 ?
Te4 Cs1 Cs2 102.43(17) 1_555 1_556 ?
Te4 Cs1 Cs2 100.33(16) 4_555 1_455 ?
Te4 Cs1 Cs2 102.43(17) 4_555 1_556 ?
Cs2 Cs1 Cs2 147.14(16) 1_455 1_556 ?
Te1 Cs2 Te1 118.26(16) 2_746 3_766 ?
Te1 Cs2 Te2 156.54(16) 2_746 1_555 ?
Te1 Cs2 Te2 55.43(10) 2_746 4_555 ?
Te1 Cs2 Te4 142.44(19) 2_746 1_555 ?
Te1 Cs2 Te4 61.78(14) 2_746 4_555 ?
Te1 Cs2 Cs1 111.91(14) 2_746 1_554 ?
Te1 Cs2 Cs1 59.70(11) 2_746 1_655 ?
Te1 Cs2 Te2 55.43(10) 3_766 1_555 ?
Te1 Cs2 Te2 156.54(16) 3_766 4_555 ?
Te1 Cs2 Te4 61.78(14) 3_766 1_555 ?
Te1 Cs2 Te4 142.44(19) 3_766 4_555 ?
Te1 Cs2 Cs1 111.91(14) 3_766 1_554 ?
Te1 Cs2 Cs1 59.70(11) 3_766 1_655 ?
Te2 Cs2 Te2 119.75(14) 1_555 4_555 ?
Te2 Cs2 Te4 58.46(14) 1_555 1_555 ?
Te2 Cs2 Te4 138.77(18) 1_555 4_555 ?
Te2 Cs2 Cs1 59.95(11) 1_555 1_554 ?
Te2 Cs2 Cs1 113.72(14) 1_555 1_655 ?
Te2 Cs2 Te4 138.77(18) 4_555 1_555 ?
Te2 Cs2 Te4 58.46(14) 4_555 4_555 ?
Te2 Cs2 Cs1 59.95(11) 4_555 1_554 ?
Te2 Cs2 Cs1 113.72(14) 4_555 1_655 ?
Te4 Cs2 Te4 94.99(17) 1_555 4_555 ?
Te4 Cs2 Cs1 100.65(17) 1_555 1_554 ?
Te4 Cs2 Cs1 101.39(16) 1_555 1_655 ?
Te4 Cs2 Cs1 100.65(17) 4_555 1_554 ?
Te4 Cs2 Cs1 101.39(16) 4_555 1_655 ?
Cs1 Cs2 Cs1 147.14(16) 1_554 1_655 ?

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

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            black
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_KxWTe2
_database_code_depnum_ccdc_archive 'CCDC 2392515'
loop_
_audit_author_name
_audit_author_address
'Patrick Schmidt'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'Te8 W4, 2(K)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'K2 Te8 W4'
_chemical_formula_weight         1834.36
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
w 29.08180 1.72029 15.43000 9.22590 14.43270 0.32170 5.11982 57.05600 9.88750
-6.04800 5.57700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
te 19.96440 4.81742 19.01380 0.42088 6.14487 28.52840 2.52390 70.84030 4.35200
-0.41800 6.35200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k 8.21860 12.79490 7.43980 0.77480 1.05190 213.18700 0.86590 41.68410 1.42280
0.36500 1.06600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y+1/2,z

_cell_length_a                   7.29743(8)
_cell_length_b                   17.2594(2)
_cell_length_c                   7.24144(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.1069(4)
_cell_angle_gamma                90.0000
_cell_volume                     796.876(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.01
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_exptl_crystal_description       powder
_pd_char_particle_morphology     plate-like
_pd_char_colour                  black

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    169.664
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_crystal_density_diffrn    7.645

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  'NIST silicon standard (640f)'

_diffrn_ambient_temperature      298
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.54060

_diffrn_radiation_monochromator  Germanium
_diffrn_measurement_device_type  'STOE StadIP'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 PSD
_diffrn_detector_type            Mythen1K
_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        6868
_pd_meas_2theta_range_min        6.99500
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_inc        0.015000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'Modified Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_background_function  numerical
_pd_proc_ls_pref_orient_corr     
'Modified March-Dollase (020), Pref1 = 1.20175, Pref2 = 0.00000'

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.3777
_pd_proc_ls_prof_wR_factor       4.3049
_pd_proc_ls_prof_wR_expected     4.2579

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       6.7300
_pd_proc_ls_prof_cwR_factor      7.2143
_pd_proc_ls_prof_cwR_expected    7.1355

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            1.0222
_pd_proc_ls_prof_echi2           1.0456

#  Items related to LS refinement

_refine_ls_R_I_factor            1.4426
_refine_ls_number_reflns         1136
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   1.0109
_refine_ls_shift/su_max          0.0000

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        7.0015
_pd_proc_2theta_range_max        110.0065
_pd_proc_2theta_range_inc        0.015000
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     none

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    Expo2014
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
W1 0.7404(3) 0.9941(2) 0.5669(3) 0.0261(2) 1.00000 Uiso W
W2 0.80081(3) 0.00456(2) 0.98707(3) 0.0261(2) 1.00000 Uiso W
Te1 0.582850(6) 0.076680(2) 0.178032(6) 0.02639(2) 1.00000 Uiso Te
Te2 0.07637(5) 0.08472(2) 0.65191(5) 0.02639(2) 1.00000 Uiso Te
Te3 0.569649(5) 0.110430(2) 0.682741(5) 0.02639(2) 1.00000 Uiso Te
Te4 0.07680(6) 0.120082(18) 0.14999(5) 0.02639(2) 1.00000 Uiso Te
K1 0.777962(17) 0.25000 0.482742(18) 0.0234(2) 1.00000 Uiso K
K2 0.363131(16) 0.25000 0.89338(16) 0.0234(2) 1.00000 Uiso K

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

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
W1 W1 3.160(3) 3_676 ?
W1 W2 2.860(2) 1_565 ?
W1 W2 3.3349(16) 3_767 ?
W1 Te1 2.852(2) 1_565 ?
W1 Te1 3.835(3) 3_666 ?
W1 Te2 2.714(3) 1_665 ?
W1 Te2 2.865(3) 3_666 ?
W1 Te3 2.703(3) 1_565 ?
W1 Te3 2.768(3) 3_666 ?
W1 Te4 2.684(3) 3_666 ?
W2 W1 2.860(2) 1_545 ?
W2 W1 3.3349(16) 3_767 ?
W2 W2 2.8252(3) 3_757 ?
W2 Te1 2.8515(3) 1_556 ?
W2 Te1 2.8244(2) 3_656 ?
W2 Te2 2.7808(4) 3_657 ?
W2 Te3 2.7248(3) 1_555 ?
W2 Te4 2.6668(4) 1_656 ?
W2 Te4 2.6969(5) 3_656 ?
Te1 W1 2.852(2) 1_545 ?
Te1 W1 3.835(3) 3_666 ?
Te1 W2 2.8515(3) 1_554 ?
Te1 W2 2.8244(2) 3_656 ?
Te1 Te1 3.47609(5) 3_655 ?
Te1 Te2 3.8073(3) 1_554 ?
Te1 Te2 3.5696(3) 1_655 ?
Te1 Te2 3.5329(3) 3_656 ?
Te1 Te3 3.58836(6) 1_554 ?
Te1 Te3 3.74818(6) 1_555 ?
Te1 Te3 3.71154(5) 3_656 ?
Te1 Te4 3.6756(5) 1_555 ?
Te1 Te4 3.7825(5) 1_655 ?
Te1 K1 3.57604(7) 1_555 ?
Te1 K2 3.5430(4) 1_554 ?
Te2 W1 2.714(3) 1_445 ?
Te2 W1 2.865(3) 3_666 ?
Te2 W2 2.7808(4) 3_657 ?
Te2 Te1 3.5696(3) 1_455 ?
Te2 Te1 3.8073(3) 1_556 ?
Te2 Te1 3.5329(3) 3_656 ?
Te2 Te2 3.4999(5) 3_556 ?
Te2 Te3 3.8371(4) 1_455 ?
Te2 Te3 3.5246(4) 1_555 ?
Te2 Te4 3.6870(6) 1_555 ?
Te2 Te4 3.6566(6) 1_556 ?
Te2 K1 3.4329(3) 1_455 ?
Te2 K2 3.4662(4) 1_555 ?
Te3 W1 2.703(3) 1_545 ?
Te3 W1 2.768(3) 3_666 ?
Te3 W2 2.7248(3) 1_555 ?
Te3 Te1 3.74818(6) 1_555 ?
Te3 Te1 3.58836(6) 1_556 ?
Te3 Te1 3.71154(5) 3_656 ?
Te3 Te2 3.5246(4) 1_555 ?
Te3 Te2 3.8371(4) 1_655 ?
Te3 Te4 3.7878(3) 1_555 ?
Te3 Te4 3.6042(3) 1_656 ?
Te3 K1 3.51469(12) 1_555 ?
Te3 K2 3.5549(7) 1_555 ?
Te4 W1 2.684(3) 3_666 ?
Te4 W2 2.6668(4) 1_454 ?
Te4 W2 2.6969(5) 3_656 ?
Te4 Te1 3.7825(5) 1_455 ?
Te4 Te1 3.6756(5) 1_555 ?
Te4 Te2 3.6566(6) 1_554 ?
Te4 Te2 3.6870(6) 1_555 ?
Te4 Te3 3.6042(3) 1_454 ?
Te4 Te3 3.7878(3) 1_555 ?
K1 Te1 3.57604(7) 1_555 ?
K1 Te1 3.57604(7) 4_555 ?
K1 Te2 3.4329(3) 1_655 ?
K1 Te2 3.4329(3) 4_655 ?
K1 Te3 3.51469(12) 1_555 ?
K1 Te3 3.51469(12) 4_555 ?
K1 K2 3.8483(8) 1_554 ?
K1 K2 3.8371(3) 1_655 ?
K2 Te1 3.5430(4) 1_556 ?
K2 Te1 3.5430(4) 4_556 ?
K2 Te2 3.4662(4) 1_555 ?
K2 Te2 3.4662(4) 4_555 ?
K2 Te3 3.5549(7) 1_555 ?
K2 Te3 3.5549(7) 4_555 ?
K2 K1 3.8371(3) 1_455 ?
K2 K1 3.8483(8) 1_556 ?

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
W1 W1 W2 84.01(8) 3_676 1_565 ?
W1 W1 W2 137.60(9) 3_676 3_767 ?
W1 W1 Te1 79.10(10) 3_676 1_565 ?
W1 W1 Te1 46.90(8) 3_676 3_666 ?
W1 W1 Te2 141.09(12) 3_676 1_665 ?
W1 W1 Te2 127.47(12) 3_676 3_666 ?
W1 W1 Te3 55.70(10) 3_676 1_565 ?
W1 W1 Te3 53.76(9) 3_676 3_666 ?
W1 W1 Te4 110.28(11) 3_676 3_666 ?
W2 W1 W2 53.60(5) 1_565 3_767 ?
W2 W1 Te1 142.98(7) 1_565 1_565 ?
W2 W1 Te1 47.18(6) 1_565 3_666 ?
W2 W1 Te2 93.87(8) 1_565 1_665 ?
W2 W1 Te2 138.28(8) 1_565 3_666 ?
W2 W1 Te3 58.58(8) 1_565 1_565 ?
W2 W1 Te3 112.95(7) 1_565 3_666 ?
W2 W1 Te4 58.11(8) 1_565 3_666 ?
W2 W1 Te1 133.27(6) 3_767 1_565 ?
W2 W1 Te1 95.66(5) 3_767 3_666 ?
W2 W1 Te2 53.55(6) 3_767 1_665 ?
W2 W1 Te2 91.16(6) 3_767 3_666 ?
W2 W1 Te3 95.25(7) 3_767 1_565 ?
W2 W1 Te3 138.90(6) 3_767 3_666 ?
W2 W1 Te4 51.21(7) 3_767 3_666 ?
Te1 W1 Te1 126.00(6) 1_565 3_666 ?
Te1 W1 Te2 79.73(8) 1_565 1_665 ?
Te1 W1 Te2 76.33(8) 1_565 3_666 ?
Te1 W1 Te3 84.83(8) 1_565 1_565 ?
Te1 W1 Te3 82.65(7) 1_565 3_666 ?
Te1 W1 Te4 158.89(8) 1_565 3_666 ?
Te1 W1 Te2 140.68(7) 3_666 1_665 ?
Te1 W1 Te2 132.60(7) 3_666 3_666 ?
Te1 W1 Te3 66.59(8) 3_666 1_565 ?
Te1 W1 Te3 66.93(7) 3_666 3_666 ?
Te1 W1 Te4 65.91(7) 3_666 3_666 ?
Te2 W1 Te2 77.64(8) 1_665 3_666 ?
Te2 W1 Te3 90.20(9) 1_665 1_565 ?
Te2 W1 Te3 152.23(8) 1_665 3_666 ?
Te2 W1 Te4 101.03(8) 1_665 3_666 ?
Te2 W1 Te3 159.06(9) 3_666 1_565 ?
Te2 W1 Te3 77.44(8) 3_666 3_666 ?
Te2 W1 Te4 83.20(8) 3_666 3_666 ?
Te3 W1 Te3 109.46(8) 1_565 3_666 ?
Te3 W1 Te4 116.18(9) 1_565 3_666 ?
Te3 W1 Te4 87.99(8) 3_666 3_666 ?
W1 W2 W1 126.40(10) 1_545 3_767 ?
W1 W2 W2 71.83(6) 1_545 3_757 ?
W1 W2 Te1 135.22(11) 1_545 1_556 ?
W1 W2 Te1 84.85(9) 1_545 3_656 ?
W1 W2 Te2 141.04(10) 1_545 3_657 ?
W1 W2 Te3 57.82(8) 1_545 1_555 ?
W1 W2 Te4 102.14(9) 1_545 1_656 ?
W1 W2 Te4 57.68(7) 1_545 3_656 ?
W1 W2 W2 54.57(5) 3_767 3_757 ?
W1 W2 Te1 93.51(7) 3_767 1_556 ?
W1 W2 Te1 137.29(7) 3_767 3_656 ?
W1 W2 Te2 51.73(5) 3_767 3_657 ?
W1 W2 Te3 135.53(7) 3_767 1_555 ?
W1 W2 Te4 51.68(6) 3_767 1_656 ?
W1 W2 Te4 90.33(7) 3_767 3_656 ?
W2 W2 Te1 142.269(14) 3_757 1_556 ?
W2 W2 Te1 140.947(12) 3_757 3_656 ?
W2 W2 Te2 93.218(19) 3_757 3_657 ?
W2 W2 Te3 107.651(12) 3_757 1_555 ?
W2 W2 Te4 58.735(15) 3_757 1_656 ?
W2 W2 Te4 57.699(15) 3_757 3_656 ?
Te1 W2 Te1 75.528(8) 1_556 3_656 ?
Te1 W2 Te2 77.684(14) 1_556 3_657 ?
Te1 W2 Te3 80.071(8) 1_556 1_555 ?
Te1 W2 Te4 86.472(17) 1_556 1_656 ?
Te1 W2 Te4 152.80(2) 1_556 3_656 ?
Te1 W2 Te2 85.565(13) 3_656 3_657 ?
Te1 W2 Te3 83.935(8) 3_656 1_555 ?
Te1 W2 Te4 159.754(18) 3_656 1_656 ?
Te1 W2 Te4 83.440(17) 3_656 3_656 ?
Te2 W2 Te3 157.160(17) 3_657 1_555 ?
Te2 W2 Te4 99.77(2) 3_657 1_656 ?
Te2 W2 Te4 83.74(2) 3_657 3_656 ?
Te3 W2 Te4 83.893(14) 1_555 1_656 ?
Te3 W2 Te4 115.014(17) 1_555 3_656 ?
Te4 W2 Te4 116.43(2) 1_656 3_656 ?
W1 Te1 W1 54.00(8) 1_545 3_666 ?
W1 Te1 W2 102.04(9) 1_545 1_554 ?
W1 Te1 W2 90.59(7) 1_545 3_656 ?
W1 Te1 Te1 100.34(8) 1_545 3_655 ?
W1 Te1 Te2 137.32(8) 1_545 1_554 ?
W1 Te1 Te2 48.44(6) 1_545 1_655 ?
W1 Te1 Te2 52.01(7) 1_545 3_656 ?
W1 Te1 Te3 150.46(10) 1_545 1_554 ?
W1 Te1 Te3 45.90(7) 1_545 1_555 ?
W1 Te1 Te3 47.71(6) 1_545 3_656 ?
W1 Te1 Te4 93.90(8) 1_545 1_555 ?
W1 Te1 Te4 102.42(9) 1_545 1_655 ?
W1 Te1 K1 87.74(10) 1_545 1_555 ?
W1 Te1 K2 147.93(11) 1_545 1_554 ?
W1 Te1 W2 135.51(10) 3_666 1_554 ?
W1 Te1 W2 47.97(5) 3_666 3_656 ?
W1 Te1 Te1 92.36(7) 3_666 3_655 ?
W1 Te1 Te2 88.19(6) 3_666 1_554 ?
W1 Te1 Te2 96.82(7) 3_666 1_655 ?
W1 Te1 Te2 94.27(7) 3_666 3_656 ?
W1 Te1 Te3 144.03(9) 3_666 1_554 ?
W1 Te1 Te4 156.12(9) 3_666 1_655 ?
W1 Te1 K1 97.06(8) 3_666 1_555 ?
W1 Te1 K2 109.81(9) 3_666 1_554 ?
W2 Te1 W2 104.472(13) 1_554 3_656 ?
W2 Te1 Te1 51.883(7) 1_554 3_655 ?
W2 Te1 Te2 91.696(12) 1_554 1_554 ?
W2 Te1 Te2 86.746(12) 1_554 1_655 ?
W2 Te1 Te2 50.264(10) 1_554 3_656 ?
W2 Te1 Te3 48.414(7) 1_554 1_554 ?
W2 Te1 Te3 145.657(11) 1_554 1_555 ?
W2 Te1 Te3 93.646(9) 1_554 3_656 ?
W2 Te1 Te4 147.63(2) 1_554 1_555 ?
W2 Te1 K1 121.050(12) 1_554 1_555 ?
W2 Te1 K2 106.723(14) 1_554 1_554 ?
W2 Te1 Te1 52.589(7) 3_656 3_655 ?
W2 Te1 Te2 46.735(9) 3_656 1_554 ?
W2 Te1 Te2 139.029(13) 3_656 1_655 ?
W2 Te1 Te2 98.097(13) 3_656 3_656 ?
W2 Te1 Te3 96.798(9) 3_656 1_554 ?
W2 Te1 Te3 89.974(8) 3_656 1_555 ?
W2 Te1 Te3 46.889(6) 3_656 3_656 ?
W2 Te1 Te4 46.795(11) 3_656 1_555 ?
W2 Te1 Te4 148.198(19) 3_656 1_655 ?
W2 Te1 K1 133.759(11) 3_656 1_555 ?
W2 Te1 K2 95.624(16) 3_656 1_554 ?
Te1 Te1 Te2 57.819(7) 3_655 1_554 ?
Te1 Te1 Te2 124.537(9) 3_655 1_655 ?
Te1 Te1 Te2 65.798(7) 3_655 3_656 ?
Te1 Te1 Te3 63.3646(16) 3_655 1_554 ?
Te1 Te1 Te3 132.606(2) 3_655 1_555 ?
Te1 Te1 Te3 59.7926(15) 3_655 3_656 ?
Te1 Te1 Te4 97.850(13) 3_655 1_555 ?
Te1 Te1 Te4 96.183(11) 3_655 1_655 ?
Te1 Te1 K1 170.093(3) 3_655 1_555 ?
Te1 Te1 K2 108.402(8) 3_655 1_554 ?
Te2 Te1 Te2 174.229(13) 1_554 1_655 ?
Te2 Te1 Te2 123.617(13) 1_554 3_656 ?
Te2 Te1 Te3 56.831(7) 1_554 1_554 ?
Te2 Te1 Te3 119.814(9) 1_554 1_555 ?
Te2 Te1 Te3 91.727(8) 1_554 3_656 ?
Te2 Te1 Te4 58.473(12) 1_554 1_555 ?
Te2 Te1 Te4 115.191(15) 1_554 1_655 ?
Te2 Te1 K1 119.229(9) 1_554 1_555 ?
Te2 Te1 K2 56.133(10) 1_554 1_554 ?
Te2 Te1 Te2 59.043(10) 1_655 3_656 ?
Te2 Te1 Te3 118.591(10) 1_655 1_554 ?
Te2 Te1 Te3 63.194(8) 1_655 1_555 ?
Te2 Te1 Te3 93.916(9) 1_655 3_656 ?
Te2 Te1 Te4 124.188(16) 1_655 1_555 ?
Te2 Te1 Te4 60.115(12) 1_655 1_655 ?
Te2 Te1 K1 57.426(7) 1_655 1_555 ?
Te2 Te1 K2 119.072(19) 1_655 1_554 ?
Te2 Te1 Te3 98.540(10) 3_656 1_554 ?
Te2 Te1 Te3 97.485(11) 3_656 1_555 ?
Te2 Te1 Te3 58.161(8) 3_656 3_656 ?
Te2 Te1 Te4 134.258(18) 3_656 1_555 ?
Te2 Te1 Te4 69.346(13) 3_656 1_655 ?
Te2 Te1 K1 116.297(11) 3_656 1_555 ?
Te2 Te1 K2 155.663(15) 3_656 1_554 ?
Te3 Te1 Te3 161.526(2) 1_554 1_555 ?
Te3 Te1 Te3 123.157(2) 1_554 3_656 ?
Te3 Te1 Te4 111.958(15) 1_554 1_555 ?
Te3 Te1 Te4 58.476(9) 1_554 1_655 ?
Te3 Te1 K1 106.857(3) 1_554 1_555 ?
Te3 Te1 K2 59.795(14) 1_554 1_554 ?
Te3 Te1 Te3 73.5622(16) 1_555 3_656 ?
Te3 Te1 Te4 61.348(9) 1_555 1_555 ?
Te3 Te1 Te4 119.917(15) 1_555 1_655 ?
Te3 Te1 K1 57.296(2) 1_555 1_555 ?
Te3 Te1 K2 102.54(3) 1_555 1_554 ?
Te3 Te1 Te4 76.490(10) 3_656 1_555 ?
Te3 Te1 Te4 127.328(14) 3_656 1_655 ?
Te3 Te1 K1 129.9586(20 3_656 1_555 ?
Te3 Te1 K2 141.448(16) 3_656 1_554 ?
Te4 Te1 Te4 156.17(2) 1_555 1_655 ?
Te4 Te1 K1 87.213(11) 1_555 1_555 ?
Te4 Te1 K2 68.753(19) 1_555 1_554 ?
Te4 Te1 K1 76.330(12) 1_655 1_555 ?
Te4 Te1 K2 88.564(14) 1_655 1_554 ?
K1 Te1 K2 65.442(16) 1_555 1_554 ?
W1 Te2 W1 102.36(14) 1_445 3_666 ?
W1 Te2 W2 74.72(7) 1_445 3_657 ?
W1 Te2 Te1 51.83(7) 1_445 1_455 ?
W1 Te2 Te1 122.41(8) 1_445 1_556 ?
W1 Te2 Te1 91.70(8) 1_445 3_656 ?
W1 Te2 Te2 53.10(8) 1_445 3_556 ?
W1 Te2 Te3 150.33(11) 1_445 1_555 ?
W1 Te2 Te4 107.80(10) 1_445 1_555 ?
W1 Te2 Te4 83.52(8) 1_445 1_556 ?
W1 Te2 K1 92.96(11) 1_445 1_455 ?
W1 Te2 K2 147.75(12) 1_445 1_555 ?
W1 Te2 W2 103.48(10) 3_666 3_657 ?
W1 Te2 Te1 88.51(8) 3_666 1_455 ?
W1 Te2 Te1 92.81(8) 3_666 1_556 ?
W1 Te2 Te1 51.66(7) 3_666 3_656 ?
W1 Te2 Te2 49.25(7) 3_666 3_556 ?
W1 Te2 Te3 144.02(11) 3_666 1_455 ?
W1 Te2 Te3 50.05(7) 3_666 1_555 ?
W1 Te2 Te4 46.30(7) 3_666 1_555 ?
W1 Te2 Te4 147.99(11) 3_666 1_556 ?
W1 Te2 K1 125.65(12) 3_666 1_455 ?
W1 Te2 K2 109.88(11) 3_666 1_555 ?
W2 Te2 Te1 126.535(12) 3_657 1_455 ?
W2 Te2 Te1 47.700(10) 3_657 1_556 ?
W2 Te2 Te1 52.052(11) 3_657 3_656 ?
W2 Te2 Te2 89.221(16) 3_657 3_556 ?
W2 Te2 Te3 83.592(12) 3_657 1_455 ?
W2 Te2 Te3 99.093(14) 3_657 1_555 ?
W2 Te2 Te4 149.78(2) 3_657 1_555 ?
W2 Te2 Te4 47.150(15) 3_657 1_556 ?
W2 Te2 K1 130.871(14) 3_657 1_455 ?
W2 Te2 K2 98.185(18) 3_657 1_555 ?
Te1 Te2 Te1 174.228(6) 1_455 1_556 ?
Te1 Te2 Te1 120.957(7) 1_455 3_656 ?
Te1 Te2 Te2 59.956(10) 1_455 3_556 ?
Te1 Te2 Te3 60.675(8) 1_455 1_455 ?
Te1 Te2 Te3 125.982(8) 1_455 1_555 ?
Te1 Te2 Te4 62.808(13) 1_455 1_555 ?
Te1 Te2 Te4 118.106(13) 1_455 1_556 ?
Te1 Te2 K1 61.382(7) 1_455 1_455 ?
Te1 Te2 K2 126.596(15) 1_455 1_555 ?
Te1 Te2 Te1 56.383(7) 1_556 3_656 ?
Te1 Te2 Te2 117.122(12) 1_556 3_556 ?
Te1 Te2 Te3 116.097(7) 1_556 1_455 ?
Te1 Te2 Te3 58.453(8) 1_556 1_555 ?
Te1 Te2 Te4 121.774(13) 1_556 1_555 ?
Te1 Te2 Te4 58.963(12) 1_556 1_556 ?
Te1 Te2 K1 121.728(7) 1_556 1_455 ?
Te1 Te2 K2 58.075(10) 1_556 1_555 ?
Te1 Te2 Te2 61.001(10) 3_656 3_556 ?
Te1 Te2 Te3 127.284(8) 3_656 1_455 ?
Te1 Te2 Te3 63.458(9) 3_656 1_555 ?
Te1 Te2 Te4 97.825(13) 3_656 1_555 ?
Te1 Te2 Te4 97.185(15) 3_656 1_556 ?
Te1 Te2 K1 175.112(8) 3_656 1_455 ?
Te1 Te2 K2 108.858(10) 3_656 1_555 ?
Te2 Te2 Te3 96.429(14) 3_556 1_455 ?
Te2 Te2 Te3 98.520(13) 3_556 1_555 ?
Te2 Te2 Te4 70.814(15) 3_556 1_555 ?
Te2 Te2 Te4 127.353(19) 3_556 1_556 ?
Te2 Te2 K1 121.148(14) 3_556 1_455 ?
Te2 Te2 K2 159.116(20) 3_556 1_555 ?
Te3 Te2 Te3 164.838(9) 1_455 1_555 ?
Te3 Te2 Te4 120.078(17) 1_455 1_555 ?
Te3 Te2 Te4 57.436(12) 1_455 1_556 ?
Te3 Te2 K1 57.500(9) 1_455 1_455 ?
Te3 Te2 K2 103.761(11) 1_455 1_555 ?
Te3 Te2 Te4 63.321(12) 1_555 1_555 ?
Te3 Te2 Te4 113.935(17) 1_555 1_556 ?
Te3 Te2 K1 111.654(9) 1_555 1_455 ?
Te3 Te2 K2 61.123(15) 1_555 1_555 ?
Te4 Te2 Te4 160.86(2) 1_555 1_556 ?
Te4 Te2 K1 79.353(14) 1_555 1_455 ?
Te4 Te2 K2 94.09(3) 1_555 1_555 ?
Te4 Te2 K1 84.797(13) 1_556 1_455 ?
Te4 Te2 K2 69.78(2) 1_556 1_555 ?
K1 Te2 K2 67.582(10) 1_455 1_555 ?
W1 Te3 W1 70.54(11) 1_545 3_666 ?
W1 Te3 W2 63.60(8) 1_545 1_555 ?
W1 Te3 Te1 49.27(8) 1_545 1_555 ?
W1 Te3 Te1 113.41(11) 1_545 1_556 ?
W1 Te3 Te1 71.48(9) 1_545 3_656 ?
W1 Te3 Te2 119.85(11) 1_545 1_555 ?
W1 Te3 Te2 45.02(8) 1_545 1_655 ?
W1 Te3 Te4 93.97(9) 1_545 1_555 ?
W1 Te3 Te4 84.71(9) 1_545 1_656 ?
W1 Te3 K1 91.38(11) 1_545 1_555 ?
W1 Te3 K2 172.88(14) 1_545 1_555 ?
W1 Te3 W2 94.53(7) 3_666 1_555 ?
W1 Te3 Te1 70.27(8) 3_666 1_555 ?
W1 Te3 Te1 99.38(8) 3_666 1_556 ?
W1 Te3 Te1 49.65(7) 3_666 3_656 ?
W1 Te3 Te2 52.51(7) 3_666 1_555 ?
W1 Te3 Te2 113.04(9) 3_666 1_655 ?
W1 Te3 Te4 45.09(7) 3_666 1_555 ?
W1 Te3 Te4 141.54(8) 3_666 1_656 ?
W1 Te3 K1 123.89(11) 3_666 1_555 ?
W1 Te3 K2 109.84(11) 3_666 1_555 ?
W2 Te3 Te1 112.643(9) 1_555 1_555 ?
W2 Te3 Te1 51.514(7) 1_555 1_556 ?
W2 Te3 Te1 49.177(7) 1_555 3_656 ?
W2 Te3 Te2 100.265(14) 1_555 1_555 ?
W2 Te3 Te2 74.604(14) 1_555 1_655 ?
W2 Te3 Te4 139.535(14) 1_555 1_555 ?
W2 Te3 Te4 47.368(10) 1_555 1_656 ?
W2 Te3 K1 124.834(12) 1_555 1_555 ?
W2 Te3 K2 109.407(17) 1_555 1_555 ?
Te1 Te3 Te1 161.526(3) 1_555 1_556 ?
Te1 Te3 Te1 106.438(2) 1_555 3_656 ?
Te1 Te3 Te2 115.376(14) 1_555 1_555 ?
Te1 Te3 Te2 56.131(7) 1_555 1_655 ?
Te1 Te3 Te4 58.382(8) 1_555 1_555 ?
Te1 Te3 Te4 114.890(10) 1_555 1_656 ?
Te1 Te3 K1 58.888(2) 1_555 1_555 ?
Te1 Te3 K2 137.82(3) 1_555 1_555 ?
Te1 Te3 Te1 56.8428(15) 1_556 3_656 ?
Te1 Te3 Te2 64.716(8) 1_556 1_555 ?
Te1 Te3 Te2 118.770(13) 1_556 1_655 ?
Te1 Te3 Te4 125.148(10) 1_556 1_555 ?
Te1 Te3 Te4 63.456(9) 1_556 1_656 ?
Te1 Te3 K1 135.760(5) 1_556 1_555 ?
Te1 Te3 K2 59.469(14) 1_556 1_555 ?
Te1 Te3 Te2 58.380(8) 3_656 1_555 ?
Te1 Te3 Te2 109.874(12) 3_656 1_655 ?
Te1 Te3 Te4 93.057(8) 3_656 1_555 ?
Te1 Te3 Te4 95.270(10) 3_656 1_656 ?
Te1 Te3 K1 162.788(4) 3_656 1_555 ?
Te1 Te3 K2 103.140(13) 3_656 1_555 ?
Te2 Te3 Te2 164.838(20) 1_555 1_655 ?
Te2 Te3 Te4 60.432(12) 1_555 1_555 ?
Te2 Te3 Te4 128.022(16) 1_555 1_656 ?
Te2 Te3 K1 133.892(15) 1_555 1_555 ?
Te2 Te3 K2 58.628(15) 1_555 1_555 ?
Te2 Te3 Te4 114.222(15) 1_655 1_555 ?
Te2 Te3 Te4 58.764(12) 1_655 1_656 ?
Te2 Te3 K1 55.464(8) 1_655 1_555 ?
Te2 Te3 K2 136.47(3) 1_655 1_555 ?
Te4 Te3 Te4 170.668(14) 1_555 1_656 ?
Te4 Te3 K1 86.381(10) 1_555 1_555 ?
Te4 Te3 K2 90.95(3) 1_555 1_555 ?
Te4 Te3 K1 84.418(9) 1_656 1_555 ?
Te4 Te3 K2 91.255(16) 1_656 1_555 ?
K1 Te3 K2 94.07(3) 1_555 1_555 ?
W1 Te4 W2 77.10(7) 3_666 1_454 ?
W1 Te4 W2 64.21(8) 3_666 3_656 ?
W1 Te4 Te1 86.91(8) 3_666 1_455 ?
W1 Te4 Te1 72.27(9) 3_666 1_555 ?
W1 Te4 Te2 113.11(9) 3_666 1_554 ?
W1 Te4 Te2 50.51(8) 3_666 1_555 ?
W1 Te4 Te3 125.80(9) 3_666 1_454 ?
W1 Te4 Te3 46.92(7) 3_666 1_555 ?
W2 Te4 W2 63.566(16) 1_454 3_656 ?
W2 Te4 Te1 48.803(13) 1_454 1_455 ?
W2 Te4 Te1 113.224(14) 1_454 1_555 ?
W2 Te4 Te2 78.506(18) 1_454 1_554 ?
W2 Te4 Te2 87.119(17) 1_454 1_555 ?
W2 Te4 Te3 48.739(11) 1_454 1_454 ?
W2 Te4 Te3 123.799(12) 1_454 1_555 ?
W2 Te4 Te1 110.893(15) 3_656 1_455 ?
W2 Te4 Te1 49.764(13) 3_656 1_555 ?
W2 Te4 Te2 49.109(16) 3_656 1_554 ?
W2 Te4 Te2 112.95(2) 3_656 1_555 ?
W2 Te4 Te3 89.443(13) 3_656 1_454 ?
W2 Te4 Te3 91.111(13) 3_656 1_555 ?
Te1 Te4 Te1 156.168(10) 1_455 1_555 ?
Te1 Te4 Te2 118.444(17) 1_455 1_554 ?
Te1 Te4 Te2 57.077(12) 1_455 1_555 ?
Te1 Te4 Te3 58.068(9) 1_455 1_454 ?
Te1 Te4 Te3 113.211(8) 1_455 1_555 ?
Te1 Te4 Te2 62.564(12) 1_555 1_554 ?
Te1 Te4 Te2 113.229(16) 1_555 1_555 ?
Te1 Te4 Te3 125.994(9) 1_555 1_454 ?
Te1 Te4 Te3 60.270(8) 1_555 1_555 ?
Te2 Te4 Te2 160.86(2) 1_554 1_555 ?
Te2 Te4 Te3 63.799(12) 1_554 1_454 ?
Te2 Te4 Te3 122.827(13) 1_554 1_555 ?
Te2 Te4 Te3 115.145(13) 1_555 1_454 ?
Te2 Te4 Te3 56.247(12) 1_555 1_555 ?
Te3 Te4 Te3 170.668(6) 1_454 1_555 ?
Te1 K1 Te1 113.5474(20 1_555 4_555 ?
Te1 K1 Te2 61.192(7) 1_555 1_655 ?
Te1 K1 Te2 155.279(12) 1_555 4_655 ?
Te1 K1 Te3 63.815(2) 1_555 1_555 ?
Te1 K1 Te3 134.861(3) 1_555 4_555 ?
Te1 K1 K2 56.865(14) 1_555 1_554 ?
Te1 K1 K2 115.922(13) 1_555 1_655 ?
Te1 K1 Te2 155.279(12) 4_555 1_655 ?
Te1 K1 Te2 61.192(7) 4_555 4_655 ?
Te1 K1 Te3 134.861(3) 4_555 1_555 ?
Te1 K1 Te3 63.815(2) 4_555 4_555 ?
Te1 K1 K2 56.865(14) 4_555 1_554 ?
Te1 K1 K2 115.922(13) 4_555 1_655 ?
Te2 K1 Te2 112.396(16) 1_655 4_655 ?
Te2 K1 Te3 67.037(10) 1_655 1_555 ?
Te2 K1 Te3 138.496(13) 1_655 4_555 ?
Te2 K1 K2 114.58(2) 1_655 1_554 ?
Te2 K1 K2 56.621(9) 1_655 1_655 ?
Te2 K1 Te3 138.496(13) 4_655 1_555 ?
Te2 K1 Te3 67.037(10) 4_655 4_555 ?
Te2 K1 K2 114.58(2) 4_655 1_554 ?
Te2 K1 K2 56.621(9) 4_655 1_655 ?
Te3 K1 Te3 86.531(3) 1_555 4_555 ?
Te3 K1 K2 101.09(3) 1_555 1_554 ?
Te3 K1 K2 102.828(8) 1_555 1_655 ?
Te3 K1 K2 101.09(3) 4_555 1_554 ?
Te3 K1 K2 102.828(8) 4_555 1_655 ?
K2 K1 K2 146.93(3) 1_554 1_655 ?
Te1 K2 Te1 115.197(10) 1_556 4_556 ?
Te1 K2 Te2 65.791(11) 1_556 1_555 ?
Te1 K2 Te2 168.427(14) 1_556 4_555 ?
Te1 K2 Te3 60.736(14) 1_556 1_555 ?
Te1 K2 Te3 130.953(14) 1_556 4_555 ?
Te1 K2 K1 117.966(8) 1_556 1_455 ?
Te1 K2 K1 57.693(14) 1_556 1_556 ?
Te1 K2 Te2 168.427(14) 4_556 1_555 ?
Te1 K2 Te2 65.791(11) 4_556 4_555 ?
Te1 K2 Te3 130.953(14) 4_556 1_555 ?
Te1 K2 Te3 60.736(14) 4_556 4_555 ?
Te1 K2 K1 117.966(8) 4_556 1_455 ?
Te1 K2 K1 57.693(14) 4_556 1_556 ?
Te2 K2 Te2 110.772(16) 1_555 4_555 ?
Te2 K2 Te3 60.249(15) 1_555 1_555 ?
Te2 K2 Te3 128.254(17) 1_555 4_555 ?
Te2 K2 K1 55.796(9) 1_555 1_455 ?
Te2 K2 K1 121.041(16) 1_555 1_556 ?
Te2 K2 Te3 128.254(17) 4_555 1_555 ?
Te2 K2 Te3 60.249(15) 4_555 4_555 ?
Te2 K2 K1 55.796(9) 4_555 1_455 ?
Te2 K2 K1 121.041(16) 4_555 1_556 ?
Te3 K2 Te3 85.318(17) 1_555 4_555 ?
Te3 K2 K1 102.224(13) 1_555 1_455 ?
Te3 K2 K1 101.940(18) 1_555 1_556 ?
Te3 K2 K1 102.224(13) 4_555 1_455 ?
Te3 K2 K1 101.940(18) 4_555 1_556 ?
K1 K2 K1 146.926(14) 1_455 1_556 ?

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

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            black
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
