#------------------------------------------------------------------------------
#$Date: 2026-05-02 00:54:55 +0200 (Sat, 02 May 2026) $
#$Revision: 305686 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720964.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720964
loop_
_publ_author_name
'Meyer, Hans-Juergen'
'Schmidt, Patrick'
'Romao, Carl'
_publ_section_title
;
 Structural Evolution during Reversible Halogen Intercalation into WTe 2 :
 Commensurate-Incommensurate WTe 2 I and Multistage WTe 2 Br x (x = 0.5,
 1.0 and 1.25)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00529B
_journal_year                    2026
_chemical_formula_moiety         'I1 Te2 W1'
_chemical_formula_sum            'I Te2 W'
_chemical_formula_weight         566
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_ssg_name            P21/m(\a0\g)00
_symmetry_cell_setting           monoclinic
_audit_update_record
;
2026-01-08 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0268(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.30257(5)
_cell_length_b                   21.8792(3)
_cell_length_c                   3.47075(3)
_cell_measurement_reflns_used    22557
_cell_measurement_temperature    150
_cell_measurement_theta_max      44.98
_cell_measurement_theta_min      2.88
_cell_modulation_dimension       1
_cell_volume                     478.600(9)
_computing_cell_refinement       'CrysAlisPro 1.171.44.134a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.44.134a (Rigaku OD, 2025)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            214226
_diffrn_reflns_theta_full        45.01
_diffrn_reflns_theta_max         45.01
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.050
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    42.332
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.134a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.8545
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.0961
_refine_ls_goodness_of_fit_ref   1.0801
_refine_ls_number_constraints    8
_refine_ls_number_parameters     152
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.0099
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.01P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                6769
_reflns_number_total             7023
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d6dt00529b5.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'I1 Te2 W1'
_cod_database_code               7720964
_jana_cell_commen_supercell_matrix_1_1 1
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 1
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 -3
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 3
_jana_cell_commen_t_section_1    0
_oxdiff_exptl_absorpt_empirical_full_min 0.517
_oxdiff_exptl_absorpt_empirical_full_max 1.592
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_jana_m40_file
;
    7    0    0    1    0
 0.541027 0.000000 0.000000 0.000000 0.000000 0.605712      100001
 0.000000 0.000000 0.000000                                 000
 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
W1        1  2     1.000000 0.321641 0.495299 0.251752      010  0  3  1
 0.005231 0.011063 0.005259-0.000384-0.000031 0.002014      0111111111
-0.000656 0.001468-0.029811 0.002557-0.001624-0.009390      111111
-0.003500 0.000128-0.004417-0.000189 0.000118 0.002649      111111
 0.000000 0.000000-0.094940 0.435485 1.000000 0.000000      001000
 0.000256 0.000468-0.000832 0.000946-0.000096 0.000212      111111
 0.000246 0.000049 0.000438 0.000168-0.000358 0.000501      111111
 0.000000                                                   0
Te1       2  2     1.000000 0.579159 0.595015 0.256065      000  0  2  0
 0.007991 0.011775 0.005633-0.000934-0.003698 0.003552      0111111111
-0.003921 0.000544 0.027857-0.008756-0.000397-0.000695      111111
-0.000934-0.000334 0.010753 0.006134-0.002351-0.004060      111111
 0.000000                                                   0
Te2       2  2     1.000000 0.070179 0.569100 0.759159      100  1  2  1
 0.005330 0.012474 0.003727-0.000595 0.002610 0.002659      0111111111
 0.831824          Ortho    0.950000                        0
 0.321097 0.000000                                          00
-0.000779 0.000929-0.000791 0.000213 0.000117 0.002888      111111
 0.001081-0.000610-0.017525-0.000657 0.000025-0.003040      111111
 0.000358-0.001611-0.000852 0.000473 0.000584-0.000912      111111
 0.000694-0.000680 0.000191 0.000640 0.000072-0.000145      111111
 0.000000                                                   0
Te3       2  2     1.000000 0.081059 0.548837 0.746452      100  1  0  0
 0.005796 0.014434 0.002822 0.000030 0.002715-0.000314      0111111111
 0.168176          Ortho    0.950000                        0
 0.823150 0.000000                                          00
 0.000000                                                   0
I1        3  2     0.500000 0.352712 0.750000 0.742269      100  1  2  1
 0.101774 0.025866 0.060377 0.000000 0.017900 0.000000      0101111010
 0.831824          Ortho    0.950000                        0
 0.456670 0.000000                                          00
 0.001033-0.000001 0.071967-0.026554 0.000000 0.034713      101101
-0.006505 0.000000-0.035754 0.005832 0.000000-0.021450      101101
 0.004760-0.002082 0.003871 0.000000-0.005703 0.000000      111010
-0.018325 0.000778-0.007474 0.000000 0.000651 0.000000      111010
 0.000000                                                   0
I2        3  2     0.500000-0.182300 0.750000 0.750310      100  1  2  1
 0.105746 0.025739 0.066653 0.000000 0.008568 0.000000      0101111010
 0.831824          Ortho    0.950000                        0
 0.193323 0.000000                                          00
-0.027953 0.000000 0.000927-0.016109 0.000000 0.075450      101101
-0.002121 0.000000 0.038697 0.011027 0.000000 0.022616      101101
 0.031090-0.001161 0.017524 0.000000-0.002044 0.000000      111010
 0.008025 0.003893 0.010016 0.000000 0.000775 0.000000      111010
 0.000000                                                   0
I3        3  2     1.000000 0.105544 0.674879 0.753742      100  1  0  0
 0.018223 0.012822 0.019361-0.000477-0.001410-0.000376      0111111111
 0.168176          Legendre                                 0
 0.836607 0.000000                                          00
 0.000000                                                   0
--------------------------   s.u. block   --------------------------------------
 0.000953 0.000000 0.000000 0.000000 0.000000 0.003639
 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
W1                 0.000000 0.000059 0.000018 0.000206
 0.000163 0.000177 0.000172 0.000128 0.000359 0.000229
 0.000161 0.000043 0.001019 0.000129 0.000034 0.000364
 0.000110 0.000033 0.000615 0.000142 0.000036 0.000382
 0.000000 0.000000 0.001497 0.000000 0.000000 0.000000
 0.000355 0.000381 0.000326 0.000321 0.000262 0.000219
 0.000278 0.000311 0.000288 0.000254 0.000306 0.000302
 0.000000
Te1                0.000000 0.000100 0.000029 0.000341
 0.000263 0.000274 0.000260 0.000209 0.000463 0.000372
 0.000256 0.000083 0.000266 0.000160 0.000049 0.000450
 0.000229 0.000054 0.000319 0.000172 0.000051 0.000342
 0.000000
Te2                0.000000 0.000156 0.000042 0.000448
 0.000279 0.000309 0.000360 0.000237 0.000496 0.000413
 0.000000
 0.000399 0.000000
 0.000225 0.000063 0.000578 0.000264 0.000070 0.000433
 0.000435 0.000105 0.000822 0.000314 0.000083 0.000702
 0.000334 0.000399 0.000400 0.000290 0.000361 0.000375
 0.000463 0.000549 0.000452 0.000434 0.000246 0.000270
 0.000000
Te3                0.000000 0.000359 0.000100 0.000820
 0.000756 0.000860 0.000698 0.000824 0.000875 0.001086
 0.000000
 0.000446 0.000000
 0.000000
I1                 0.000000 0.000561 0.000000 0.001389
 0.002318 0.000862 0.001967 0.000000 0.002393 0.000000
 0.000000
 0.000529 0.000000
 0.000867 0.000000 0.000846 0.000696 0.000000 0.001173
 0.000718 0.000000 0.001020 0.001135 0.000000 0.001395
 0.002639 0.001321 0.001779 0.000000 0.001503 0.000000
 0.002639 0.001068 0.001717 0.000000 0.002267 0.000000
 0.000000
I2                 0.000000 0.000595 0.000000 0.001460
 0.002616 0.000902 0.002298 0.000000 0.002424 0.000000
 0.000000
 0.000000 0.000000
 0.000780 0.000000 0.001205 0.000776 0.000000 0.000904
 0.000769 0.000000 0.001082 0.001124 0.000000 0.001838
 0.002911 0.001241 0.001968 0.000000 0.002400 0.000000
 0.002490 0.001224 0.001757 0.000000 0.001562 0.000000
 0.000000
I3                 0.000000 0.000358 0.000093 0.000920
 0.000914 0.000834 0.000925 0.000723 0.001129 0.001037
 0.000000
 0.000451 0.000000
 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.475517 0.227391 0.764305      000  0  1  0
     1.71     0.93
 0.000029-0.000734 0.000142-0.000425 0.000195 0.000096
 0.000000
Max2      1  1     1.000000 0.759445 0.065920 0.743091      000  0  1  0
     1.47     0.71
 0.000205-0.000763 0.000062 0.000521 0.001803-0.000269
 0.000000
Max3      1  1     1.000000 0.447174 0.749983 0.626786      000  0  1  0
     1.26     0.59
-0.006934 0.000000-0.000682-0.006021 0.000001 0.001628
 0.000000
Max4      1  1     1.000000 0.946295 0.749984 0.287757      000  0  1  0
     1.11     0.58
 0.001738 0.000001-0.002310 0.000044 0.000000-0.001538
 0.000000
Max5      1  1     1.000000 0.258609 0.075392 0.075565      000  0  1  0
     1.20     0.55
-0.000259 0.000168-0.000708-0.000671-0.000649 0.000001
 0.000000
Max6      1  1     1.000000 0.021951 0.588765 0.770479      000  0  1  0
     1.04     0.55
 0.006102-0.005442 0.006910-0.001746 0.000514-0.002290
 0.000000
Max7      1  1     1.000000 0.237088 0.230478 0.912124      000  0  1  0
     1.21     0.53
-0.000859-0.001204 0.001528-0.000061-0.000858-0.000302
 0.000000
Max8      1  1     1.000000 0.334742 0.684066 0.828479      000  0  1  0
     0.97     0.52
-0.000485 0.000292 0.001360 0.007841-0.005284 0.018858
 0.000000
Max9      1  1     1.000000 0.779190 0.675931 0.103862      000  0  1  0
     0.89     0.46
 0.000297-0.000187 0.000584-0.000660-0.000030 0.000491
 0.000000
Max10     1  1     1.000000 0.900639 0.223015 0.996749      000  0  1  0
     0.89     0.46
-0.013072 0.000365-0.014530 0.004793-0.000517 0.003107
 0.000000
Max11     1  1     1.000000 0.109833 0.386177 0.668456      000  0  1  0
     0.91     0.45
 0.014622 0.008030 0.007769-0.016686-0.005873-0.016868
 0.000000
Max12     1  1     1.000000 0.255831 0.861503 0.287170      000  0  1  0
     0.94     0.44
 0.000229-0.000318-0.000338-0.000764 0.000089 0.000710
 0.000000
Max13     1  1     1.000000 0.304270 0.216827 0.205868      000  0  1  0
     0.84     0.43
-0.009004 0.004325 0.002869-0.007456 0.005638 0.003590
 0.000000
Max14     1  1     1.000000 0.125045 0.673507 0.000350      000  0  1  0
     0.85     0.43
 0.002411 0.000210 0.015148 0.000644 0.000196 0.015714
 0.000000
Max15     1  1     1.000000 0.016365 0.178833 0.185369      000  0  1  0
     0.68     0.41
 0.007174-0.000933 0.009826-0.003633 0.001898-0.007701
 0.000000
Max16     1  1     1.000000 0.349482 0.573287 0.958519      000  0  1  0
     1.08     0.40
 0.001807 0.000266 0.002950-0.005769 0.000103-0.003610
 0.000000
Max17     1  1     1.000000 0.876150 0.397099 0.515166      000  0  1  0
     1.07     0.40
 0.000072-0.000012 0.000061-0.000523-0.000227-0.002924
 0.000000
Max18     1  1     1.000000 0.868146 0.255176 0.391947      000  0  1  0
     0.81     0.38
 0.001072 0.002047 0.004978 0.006373-0.010320 0.001199
 0.000000
Max19     1  1     1.000000 0.276239 0.123571 0.090164      000  0  1  0
     0.83     0.37
-0.017097 0.000992-0.029775-0.009980 0.000881-0.011636
 0.000000
Max20     1  1     1.000000 0.927109 0.697051 0.280088      000  0  1  0
     0.77     0.36
 0.000657 0.000501 0.002840 0.000492-0.000327 0.003583
 0.000000
Max21     1  1     1.000000 0.374828 0.154949 0.266526      000  0  1  0
     0.79     0.36
-0.000294-0.001253 0.004024 0.000202-0.000106-0.003677
 0.000000
Max22     1  1     1.000000 0.455037 0.207823 0.382297      000  0  1  0
     0.93     0.35
-0.000005-0.001047 0.001051-0.001549 0.000944-0.001080
 0.000000
Max23     1  1     1.000000 0.800483 0.749980 0.533641      000  0  1  0
     0.98     0.34
 0.019949 0.000000 0.020143-0.003586 0.000000-0.009460
 0.000000
Max24     1  1     1.000000 0.757611 0.629540 0.525373      000  0  1  0
     0.90     0.33
-0.000847-0.001779-0.000818 0.001081 0.000541 0.000840
 0.000000
Max25     1  1     1.000000 0.700428 0.971114 0.894680      000  0  1  0
     0.71     0.32
-0.005768-0.000072-0.008357 0.000697 0.000430 0.004856
 0.000000
Max26     1  1     1.000000 0.517784 0.927030 0.805134      000  0  1  0
     0.65     0.32
 0.001335 0.000115-0.001176-0.003337-0.000242-0.001322
 0.000000
Max27     1  1     1.000000 0.366828 0.800627 0.472273      000  0  1  0
     1.02     0.32
-0.000473 0.000129-0.000224-0.002914-0.000016-0.001366
 0.000000
Max28     1  1     1.000000 0.121229 0.847926 0.520242      000  0  1  0
     0.81     0.30
-0.003810 0.000396-0.005231 0.006632-0.000798 0.007512
 0.000000
Max29     1  1     1.000000 0.718865 0.000845 0.557702      000  0  1  0
     0.47     0.29
-0.014361 0.002165 0.001439 0.004233-0.000618 0.022016
 0.000000
Max30     1  1     1.000000 0.854251 0.979078 0.284623      000  0  1  0
     0.55     0.28
-0.000849-0.002442-0.005175-0.000774-0.001779 0.001297
 0.000000
Max31     1  1     1.000000 0.954090 0.856225 0.378272      000  0  1  0
     0.70     0.26
 0.002498-0.000275 0.000430-0.002874 0.000390-0.001818
 0.000000
Max32     1  1     1.000000 0.744655 0.797313 0.470693      000  0  1  0
     0.87     0.24
 0.002800 0.000183 0.004111 0.000033 0.000659 0.000630
 0.000000
Max33     1  1     1.000000 0.401901 0.101542 0.631989      000  0  1  0
     0.63     0.23
 0.022348 0.000259-0.019651-0.002512-0.000478 0.006268
 0.000000
Max34     1  1     1.000000 0.551402 0.350253 0.535920      000  0  1  0
     0.52     0.22
-0.029036 0.001762 0.035295 0.001147-0.000151-0.002527
 0.000000
Max35     1  1     1.000000 0.150043 0.795013 0.588587      000  0  1  0
     0.60     0.21
-0.007387 0.001495-0.013333-0.027385 0.004393-0.050401
 0.000000
Max36     1  1     1.000000 0.777079 0.473313 0.095548      000  0  1  0
     0.56     0.20
 0.003281-0.000433 0.000886-0.000432 0.000006 0.001128
 0.000000
Max37     1  1     1.000000 0.715495 0.549423 0.521047      000  0  1  0
     0.57     0.19
-0.001703 0.000608 0.000242 0.001591-0.000179 0.002562
 0.000000
Max38     1  1     1.000000 0.387127 0.627276 0.884734      000  0  1  0
     0.47     0.19
 0.002612-0.001368-0.005193 0.016097-0.002423-0.012305
 0.000000
Max39     1  1     1.000000 0.126836 0.950733 0.496892      000  0  1  0
     0.60     0.15
 0.001671 0.000515 0.002780-0.005612 0.000092-0.002630
 0.000000
Max40     1  1     1.000000 0.398794 0.528194 0.019693      000  0  1  0
     0.43     0.12
-0.000539 0.000349-0.003130-0.004372 0.000704-0.005222
 0.000000
Max41     1  1     1.000000 0.463536 0.048955 0.576001      000  0  1  0
     0.58     0.12
 0.000139-0.000289-0.001113-0.001649 0.000209 0.001760
 0.000000
Max42     1  1     1.000000 0.113444 0.053278 0.304534      000  0  1  0
     0.32     0.10
-0.010512 0.000159-0.016427 0.008976-0.002153 0.019138
 0.000000
Max43     1  1     1.000000 0.486449 0.000139 0.482205      000  0  1  0
     0.30     0.10
-0.008633-0.000735-0.010277 0.005957 0.000608 0.016015
 0.000000
Max44     1  1     1.000000 0.982482 0.574118 0.053394      000  0  1  0
     0.49     0.10
 0.005606-0.000072 0.005888-0.005135-0.000283-0.005391
 0.000000
Max45     1  1     1.000000 0.885423 0.526271 0.985774      000  0  1  0
     0.36     0.10
-0.035036-0.000381-0.025029-0.009651-0.000327-0.018370
 0.000000
Max46     1  1     1.000000 0.483307 0.225148 0.026776      000  0  1  0
     0.32     0.06
-0.002224-0.000110 0.004006 0.007683-0.000453 0.002338
 0.000000
Max47     1  1     1.000000 0.540322 0.572587 0.054509      000  0  1  0
     0.35     0.06
-0.000788-0.000088 0.003860-0.000392 0.000009-0.000488
 0.000000
Max48     1  1     1.000000 0.967565 0.027738 0.921857      000  0  1  0
     0.31     0.05
 0.003298-0.000105 0.007364 0.006435-0.000348 0.002091
 0.000000
Max49     1  1     1.000000 0.974381 0.872860 0.035276      000  0  1  0
     0.34     0.04
-0.000540 0.000498 0.000234-0.002462-0.000131-0.000039
 0.000000
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title WTe2I_com
cell 6.30257 21.8792 3.47075 90 90.0268 90
esdcell 0.00005 0.0003 0.00003 0 0.0007 0
ndim 4 ncomp 1
qi 0.5 0 0.166667
qr 0 0 0
spgroup P21/m(a0g)00 11 22
lattice P
symmetry x1 x2 x3 x4
symmetry -x1 x2+1/2 -x3 -x4
symmetry -x1 -x2 -x3 -x4
symmetry x1 -x2+1/2 x3 x4
unitsnumb 4
atlist W Te2 I
formtab -62
atom W atradius 1.41 color 141138127 donor 0 acceptor 0
atom Te atradius 1.37 color 173162081 donor 0 acceptor 0
atom I atradius 1.33 color 142031138 donor 0 acceptor 0
typdist W Te 3.5 1
typdist I I 4 1
commen 1 0 -3
commen 0 1 0
commen 1 0 3
tzero 0
twin 2
    -1.0000     0.0000     0.0000
     0.0000    -1.0000     0.0000
     0.0000     0.0000     1.0000
roundmethod 1 autrefkeys 0
end
*******************************************************************************
refine
  cycles 300 shelxw 1 skipbad 1 overlap 61 twdetail 1 mmaxtw 6 sinlim 1
  unstab 0.005 snlmx 0.7 damp 0.1 convlim 0.01 unstab2 11 overmin 0
  equation : delta[I1]=delta[I2]
  equation : delta[Te2]=delta[I2]
  equation : delta[I3]=1-delta[I2]
  equation : delta[Te3]=1-delta[I2]
  equation : t40[I1]=t40[I2]
  equation : t40[Te2]=t40[I2]
  equation : t40[I3]=t40[I2]+0.5
  equation : t40[Te3]=t40[I2]+0.5
  !fixed value 0 *ort5[Te2]
  !fixed value 0 *ort6[Te2]
  !fixed value 0 *cos3[*]
end refine
            fourier
            end fourier
dist
  angles 1
end dist
contour
  scopesec 1
  x4lim 0 2 0.02
  atdewolff 111 *
end contour
            mod2d
            end mod2d
          end refine
          fourier
          end fourier
          dist
          end dist
          contour
          end contour
          mod2d
          end mod2d
        end refine
          fourier
          end fourier
          dist
          end dist
          contour
          end contour
          mod2d
          end mod2d
        end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
          fourier
          end fourier
          dist
          end dist
          contour
          end contour
          mod2d
          end mod2d
        end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
          fourier
          end fourier
          dist
          end dist
          contour
          end contour
          mod2d
          end mod2d
        end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
          fourier
          end fourier
          dist
          end dist
          contour
          end contour
          mod2d
          end mod2d
        end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
  fourier
  end fourier
  dist
  end dist
  contour
  end contour
  mod2d
  end mod2d
end refine
          fourier
          end fourier
          dist
          end dist
          contour
          end contour
          mod2d
          end mod2d
        end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
  fourier
  end fourier
  dist
  end dist
  contour
  end contour
  mod2d
  end mod2d
end refine
        fourier
        end fourier
        dist
        end dist
        contour
        end contour
        mod2d
        end mod2d
      end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
  fourier
  end fourier
  dist
  end dist
  contour
  end contour
  mod2d
  end mod2d
end refine
      fourier
      end fourier
      dist
      end dist
      contour
      end contour
      mod2d
      end mod2d
    end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
  fourier
  end fourier
  dist
  end dist
  contour
  end contour
  mod2d
  end mod2d
end refine
    fourier
    end fourier
    dist
    end dist
    contour
    end contour
    mod2d
    end mod2d
  end refine
  fourier
  end fourier
  dist
  end dist
  contour
  end contour
  mod2d
  end mod2d
end refine
  fourier
  end fourier
  dist
  end dist
  contour
  end contour
  mod2d
  end mod2d
end refine
fourier
end fourier
dist
end dist
contour
end contour
mod2d
end mod2d
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+0.5,-z
3 -x,-y,-z
4 x,-y+0.5,z
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,x2+1/2,-x3,-x4
3 -x1,-x2,-x3,-x4
4 x1,-x2+1/2,x3,x4
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
W1 W 0.32164(6) 0.495299(18) 0.2518(2) Uani 0.00718(10) 4 1 d . . .
Te1 Te 0.57916(10) 0.59501(3) 0.2561(3) Uani 0.00847(15) 4 1 d . . .
Te2 Te 0.07018(16) 0.56910(4) 0.7592(4) Uani 0.00718(18) 4 0.8318 d . . .
Te3 Te 0.0811(4) 0.54884(10) 0.7465(8) Uani 0.0077(4) 4 0.1682 d . . .
I1 I 0.3527(6) 0.75 0.7423(14) Uani 0.0627(11) 2 0.8318 d . . .
I2 I -0.1823(6) 0.75 0.7503(15) Uani 0.0660(12) 2 0.8318 d . . .
I3 I 0.1055(4) 0.67488(9) 0.7537(9) Uani 0.0168(5) 4 0.1682 d . . .
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
W1 x 1 0.00256(13) -0.00066(16)
W1 y 1 -0.00162(3) 0.00147(4)
W1 z 1 -0.0094(4) -0.0298(10)
W1 x 2 -0.00019(14) -0.00350(11)
W1 y 2 0.00012(4) 0.00013(3)
W1 z 2 0.0026(4) -0.0044(6)
Te1 x 1 -0.00876(16) -0.0039(3)
Te1 y 1 -0.00040(5) 0.00054(8)
Te1 z 1 -0.0007(5) 0.0279(3)
Te1 x 2 0.00613(17) -0.0009(2)
Te1 y 2 -0.00235(5) -0.00033(5)
Te1 z 2 -0.0041(3) 0.0108(3)
loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
W1 0 0 -0.0949(15) 0.4355 1
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_fourier_wave_vector_q1_coeff
0 0
1 1
2 2
3 3
loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
? ? ? ?
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
_atom_site_occ_special_func_crenel_eps
Te2 0.3211(4) 0.8318 0.95
Te3 0.8231(4) 0.1682 0.95
I1 0.4567(5) 0.8318 0.95
I2 0.1933 0.8318 0.95
I3 0.8366(5) 0.1682 0
loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
W1 U11 1 0.0002(3) 0.0003(4)
W1 U22 1 0.0000(3) 0.0005(4)
W1 U33 1 0.0004(3) -0.0008(3)
W1 U12 1 0.0002(3) 0.0009(3)
W1 U13 1 -0.0004(3) -0.0001(3)
W1 U23 1 0.0005(3) 0.0002(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Te -0.5308 1.6751 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
W -0.8490 6.8722 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.500000 0.000000 0.166667
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 0 0.0851
0 0 0 0.4009
0 0 1 0.0037
0 0 -1 0.0092
0 -1 0 0.0106
0 1 0 0.0037
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_ssg_symmetry_1
_geom_angle_site_ssg_symmetry_2
_geom_angle_site_ssg_symmetry_3
_geom_angle_av
_geom_angle_min
_geom_angle_max
_geom_angle_publ_flag
W1 W1 W1 3_6655 . 3_6665 74.97(16) 71.72(19) 82.50(17) ?
W1 W1 Te1 3_6655 . . 58.38(10) 57.09(11) 60.83(11) ?
W1 W1 Te1 3_6655 . 3_6655 58.59(12) 57.18(14) 59.34(15) ?
W1 W1 Te1 3_6655 . 3_6665 104.87(11) 102.29(11) 109.22(11) ?
W1 W1 Te2 3_6655 . 1_5545 93.0(2) 91.9(2) 93.50(19) ?
W1 W1 Te2 3_6655 . . 140.47(16) 137.74(16) 142.44(15) ?
W1 W1 Te2 3_6655 . 3_5665 136.3(3) 133.8(3) 139.1(3) ?
W1 W1 Te3 3_6655 . 1_5545 87.1(2) 87.1(2) 87.1(2) ?
W1 W1 Te3 3_6655 . . 145.68(10) 145.68(10) 145.68(10) ?
W1 W1 Te3 3_6655 . 3_5665 138.87(18) 138.87(18) 138.87(18) ?
W1 W1 Te1 3_6665 . . 57.67(10) 56.70(12) 58.57(10) ?
W1 W1 Te1 3_6665 . 3_6655 105.25(11) 102.55(10) 109.73(11) ?
W1 W1 Te1 3_6665 . 3_6665 58.63(12) 54.50(15) 61.06(13) ?
W1 W1 Te2 3_6665 . 1_5545 140.04(16) 138.02(16) 142.81(15) ?
W1 W1 Te2 3_6665 . . 92.9(2) 91.6(2) 94.6(2) ?
W1 W1 Te2 3_6665 . 3_5665 136.6(3) 129.4(3) 141.9(3) ?
W1 W1 Te3 3_6665 . 1_5545 145.00(12) 145.00(12) 145.00(12) ?
W1 W1 Te3 3_6665 . . 82.1(2) 82.1(2) 82.1(2) ?
W1 W1 Te3 3_6665 . 3_5665 138.71(19) 138.71(19) 138.71(19) ?
Te1 W1 Te1 . . 3_6655 116.87(16) 114.04(17) 119.9(2) ?
Te1 W1 Te1 . . 3_6665 116.29(17) 111.2(2) 119.63(17) ?
Te1 W1 Te2 . . 1_5545 83.75(17) 81.88(17) 85.62(16) ?
Te1 W1 Te2 . . . 83.27(17) 81.75(17) 85.50(16) ?
Te1 W1 Te2 . . 3_5665 155.39(17) 153.53(17) 157.29(16) ?
Te1 W1 Te3 . . 1_5545 86.47(12) 86.47(12) 86.47(12) ?
Te1 W1 Te3 . . . 85.13(15) 85.13(15) 85.13(15) ?
Te1 W1 Te3 . . 3_5665 150.85(9) 150.85(9) 150.85(9) ?
Te1 W1 Te1 3_6655 . 3_6665 79.83(9) 77.81(9) 83.73(9) ?
Te1 W1 Te2 3_6655 . 1_5545 100.4(2) 97.8(2) 103.4(3) ?
Te1 W1 Te2 3_6655 . . 158.47(17) 157.59(17) 159.61(17) ?
Te1 W1 Te2 3_6655 . 3_5665 80.83(18) 78.93(18) 83.49(19) ?
Te1 W1 Te3 3_6655 . 1_5545 85.48(18) 85.48(18) 85.48(18) ?
Te1 W1 Te3 3_6655 . . 154.93(12) 154.93(12) 154.93(12) ?
Te1 W1 Te3 3_6655 . 3_5665 85.84(11) 85.84(11) 85.84(11) ?
Te1 W1 Te2 3_6665 . 1_5545 158.18(18) 156.56(16) 160.50(18) ?
Te1 W1 Te2 3_6665 . . 99.9(2) 96.6(2) 103.3(3) ?
Te1 W1 Te2 3_6665 . 3_5665 81.40(18) 80.4(2) 83.30(18) ?
Te1 W1 Te3 3_6665 . 1_5545 153.84(12) 153.84(12) 153.84(12) ?
Te1 W1 Te3 3_6665 . . 85.9(2) 85.9(2) 85.9(2) ?
Te1 W1 Te3 3_6665 . 3_5665 84.74(10) 84.74(10) 84.74(10) ?
Te2 W1 Te2 1_5545 . . 75.03(19) 73.37(17) 77.4(2) ?
Te2 W1 Te2 1_5545 . 3_5665 78.28(18) 77.24(17) 79.01(17) ?
Te2 W1 Te3 1_5545 . . 78.46(15) 78.46(15) 78.46(15) ?
Te2 W1 Te3 1_5545 . 3_5665 71.84(13) 71.84(13) 71.84(13) ?
Te2 W1 Te2 . . 3_5665 78.91(18) 77.6(2) 80.1(2) ?
Te2 W1 Te3 . . 1_5545 80.69(8) 80.69(8) 80.69(8) ?
Te2 W1 Te3 . . 3_5665 71.95(13) 71.95(13) 71.95(13) ?
Te2 W1 Te3 3_5665 . 1_5545 71.85(15) 71.85(15) 71.85(15) ?
Te2 W1 Te3 3_5665 . . 72.28(16) 72.28(16) 72.28(16) ?
W1 Te1 W1 . . 3_6655 63.04(13) 62.00(16) 64.18(11) ?
W1 Te1 W1 . . 3_6665 63.70(13) 61.85(13) 68.81(17) ?
W1 Te1 W1 3_6655 . 3_6665 79.82(17) 76.3(2) 89.14(18) ?
W1 Te2 W1 . . 1_5565 73.77(18) 71.83(16) 75.17(19) ?
W1 Te2 W1 . . 3_5665 101.63(16) 99.85(10) 103.8(2) ?
W1 Te2 W1 1_5565 . 3_5665 102.28(16) 100.6(2) 104.6(2) ?
W1 Te3 W1 . . 1_5565 89.8(2) 89.8(2) 89.8(2) ?
W1 Te3 W1 . . 3_5665 111.06(14) 111.06(14) 111.06(14) ?
W1 Te3 I3 . . . 114.59(12) 114.59(12) 114.59(12) ?
W1 Te3 W1 1_5565 . 3_5665 110.62(14) 110.62(14) 110.62(14) ?
W1 Te3 I3 1_5565 . . 113.31(12) 113.31(12) 113.31(12) ?
W1 Te3 I3 3_5665 . . 114.85(10) 114.85(10) 114.85(10) ?
I1 I1 I1 1_5545 . 1_5565 176.2(4) 170.9(4) 179.9(5) ?
I1 I1 I2 1_5545 . . 90.7(4) 87.0(4) 96.3(4) ?
I1 I1 I2 1_5545 . 1_6555 92.1(4) 83.7(4) 98.3(4) ?
I1 I1 I3 1_5545 . 1_5565 149.9(2) 149.9(2) 149.9(2) ?
I1 I1 I3 1_5545 . 4_5665 149.9(2) 149.9(2) 149.9(2) ?
I1 I1 I2 1_5565 . . 89.7(4) 81.3(3) 98.6(4) ?
I1 I1 I2 1_5565 . 1_6555 91.9(4) 83.5(4) 96.2(4) ?
I2 I1 I2 . . 1_6555 169.3(4) 165.3(5) 171.8(4) ?
I2 I1 I3 . . 1_5565 72.03(19) 72.03(19) 72.03(19) ?
I2 I1 I3 . . 4_5665 72.03(19) 72.03(19) 72.03(19) ?
I2 I1 I3 1_6555 . 1_5565 100.5(2) 100.5(2) 100.5(2) ?
I2 I1 I3 1_6555 . 4_5665 100.5(2) 100.5(2) 100.5(2) ?
I3 I1 I3 1_5565 . 4_5665 46.49(9) 46.49(9) 46.49(9) ?
I1 I2 I1 1_4555 . . 170.3(4) 166.8(3) 175.2(5) ?
I1 I2 I2 1_4555 . 1_5545 91.0(4) 82.6(3) 95.9(3) ?
I1 I2 I2 1_4555 . 1_5565 91.7(4) 84.3(4) 95.7(4) ?
I1 I2 I3 1_4555 . 1_5545 105.3(3) 105.3(3) 105.3(3) ?
I1 I2 I3 1_4555 . 4_5645 105.3(3) 105.3(3) 105.3(3) ?
I1 I2 I2 . . 1_5545 89.3(4) 80.4(4) 97.3(3) ?
I1 I2 I2 . . 1_5565 90.2(4) 86.9(4) 96.9(4) ?
I1 I2 I3 . . 1_5545 70.3(3) 70.3(3) 70.3(3) ?
I1 I2 I3 . . 4_5645 70.3(3) 70.3(3) 70.3(3) ?
I2 I2 I2 1_5545 . 1_5565 174.9(5) 168.3(6) 178.7(6) ?
I2 I2 I3 1_5565 . 1_5545 148.1(2) 148.1(2) 148.1(2) ?
I2 I2 I3 1_5565 . 4_5645 148.1(2) 148.1(2) 148.1(2) ?
I3 I2 I3 1_5545 . 4_5645 46.69(14) 46.69(14) 46.69(14) ?
Te3 I3 I1 . . 1_5545 113.92(12) 113.92(12) 113.92(12) ?
Te3 I3 I2 . . 1_5565 112.40(13) 112.40(13) 112.40(13) ?
Te3 I3 I3 . . 4_5655 176.75(11) 176.75(11) 176.75(11) ?
I1 I3 I2 1_5545 . 1_5565 133.28(11) 133.28(11) 133.28(11) ?
I1 I3 I3 1_5545 . 4_5655 66.75(8) 66.75(8) 66.75(8) ?
I2 I3 I3 1_5565 . 4_5655 66.65(10) 66.65(10) 66.65(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_ssg_symmetry_1
_geom_bond_site_ssg_symmetry_2
_geom_bond_distance_av
_geom_bond_distance_min
_geom_bond_distance_max
_geom_bond_publ_flag
W1 W1 . 3_6655 2.843(6) 2.825(7) 2.862(7) ?
W1 W1 . 3_6665 2.859(6) 2.775(9) 3.080(9) ?
W1 Te1 . . 2.722(3) 2.689(3) 2.746(3) ?
W1 Te1 . 3_6655 2.715(5) 2.649(6) 2.794(6) ?
W1 Te1 . 3_6665 2.696(5) 2.623(7) 2.761(7) ?
W1 Te2 . 1_5545 2.802(6) 2.744(8) 2.863(8) ?
W1 Te2 . . 2.837(5) 2.787(7) 2.905(7) ?
W1 Te2 . 3_5665 2.839(4) 2.814(6) 2.860(6) ?
W1 Te3 . 1_5545 2.755(5) 2.755(5) 2.755(5) ?
W1 Te3 . . 2.766(7) 2.766(7) 2.766(7) ?
W1 Te3 . 3_5665 2.739(3) 2.739(3) 2.739(3) ?
Te3 I3 . . 2.762(3) 2.762(3) 2.762(3) ?
I1 I1 . 1_5545 3.416(11) 2.900(12) 3.915(12) ?
I1 I1 . 1_5565 3.416(11) 2.900(12) 3.915(12) ?
I1 I2 . . 3.374(14) 2.966(18) 4.015(18) ?
I1 I2 . 1_6555 3.143(14) 3.051(17) 3.223(17) ?
I1 I3 . 1_5565 4.164(8) 4.164(8) 4.164(8) ?
I1 I3 . 4_5665 4.164(8) 4.164(8) 4.164(8) ?
I2 I2 . 1_5545 3.443(13) 2.967(16) 4.002(16) ?
I2 I2 . 1_5565 3.443(13) 2.967(16) 4.002(16) ?
I2 I3 . 1_5545 4.148(11) 4.148(11) 4.148(11) ?
I2 I3 . 4_5645 4.148(11) 4.148(11) 4.148(11) ?
I3 I3 . 4_5655 3.287(3) 3.287(3) 3.287(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_ssg_symmetry_1
_geom_torsion_site_ssg_symmetry_2
_geom_torsion_site_ssg_symmetry_3
_geom_torsion_site_ssg_symmetry_4
_geom_torsion_av
_geom_torsion_min
_geom_torsion_max
? ? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.394(4) 1 0 0 0 1 0 0 0 1
2 0.606(4) -1 0 0 0 -1 0 0 0 1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1667 0.0001 -0.0001 0.0022 0.0018 0.0340
0.1667 -0.0001 0.0001 -0.0022 -0.0018 -0.0340
0.0012 -0.0041 1.0004 -0.0374 -0.1059 0.0076
-0.0012 0.0041 -1.0004 0.0374 0.1059 -0.0076
0.0001 -1.0003 -0.0006 -0.0305 0.0109 0.0014
-0.0001 1.0003 0.0006 0.0305 -0.0109 -0.0014
loop_
_atom_site_anharmonic_adp_atom_site_label
_atom_site_anharmonic_adp_tens_elem
_atom_site_anharmonic_adp_coeff
? ? ?
loop_
_jana_atom_site_occ_fourier_absolute_site_label
_jana_atom_site_occ_fourier_absolute
? ?
loop_
_jana_atom_site_occ_legendre_atom_site_label
_jana_atom_site_occ_legendre_param_order
_jana_atom_site_occ_legendre_param_coeff
? ? ?
loop_
_jana_atom_site_occ_xharm_atom_site_label
_jana_atom_site_occ_xharm_param_order
_jana_atom_site_occ_xharm_param_coeff
? ? ?
loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
? ? ? ?
loop_
_atom_site_displace_ortho_atom_site_label
_atom_site_displace_ortho_axis
_atom_site_displace_ortho_order
_atom_site_displace_ortho_coeff
Te2 x 1 -0.0008(2)
Te2 y 1 0.00093(6)
Te2 z 1 -0.0008(6)
Te2 x 2 0.0002(3)
Te2 y 2 0.00012(7)
Te2 z 2 0.0029(4)
Te2 x 3 0.0011(4)
Te2 y 3 -0.00061(11)
Te2 z 3 -0.0175(8)
Te2 x 4 -0.0007(3)
Te2 y 4 0.00003(8)
Te2 z 4 -0.0030(7)
I1 x 1 0.0010(9)
I1 y 1 0
I1 z 1 0.0720(8)
I1 x 2 -0.0266(7)
I1 y 2 0
I1 z 2 0.0347(12)
I1 x 3 -0.0065(7)
I1 y 3 0
I1 z 3 -0.0358(10)
I1 x 4 0.0058(11)
I1 y 4 0
I1 z 4 -0.0214(14)
I2 x 1 -0.0280(8)
I2 y 1 0
I2 z 1 0.0009(12)
I2 x 2 -0.0161(8)
I2 y 2 0
I2 z 2 0.0755(9)
I2 x 3 -0.0021(8)
I2 y 3 0
I2 z 3 0.0387(11)
I2 x 4 0.0110(11)
I2 y 4 0
I2 z 4 0.0226(18)
loop_
_atom_site_displace_legendre_atom_site_label
_atom_site_displace_legendre_axis
_atom_site_displace_legendre_order
_atom_site_displace_legendre_coeff
? ? ? ?
loop_
_atom_site_displace_xharm_atom_site_label
_atom_site_displace_xharm_axis
_atom_site_displace_xharm_order
_atom_site_displace_xharm_coeff
? ? ? ?
loop_
_atom_site_u_ortho_atom_site_label
_atom_site_u_ortho_tens_elem
_atom_site_u_ortho_order
_atom_site_u_ortho_coeff
Te2 U11 1 0.0004(3)
Te2 U22 1 -0.0016(4)
Te2 U33 1 -0.0009(4)
Te2 U12 1 0.0005(3)
Te2 U13 1 0.0006(4)
Te2 U23 1 -0.0009(4)
Te2 U11 2 0.0007(5)
Te2 U22 2 -0.0007(5)
Te2 U33 2 0.0002(5)
Te2 U12 2 0.0006(4)
Te2 U13 2 0.0001(2)
Te2 U23 2 -0.0001(3)
I1 U11 1 0.005(3)
I1 U22 1 -0.0021(13)
I1 U33 1 0.0039(18)
I1 U12 1 0
I1 U13 1 -0.0057(15)
I1 U23 1 0
I1 U11 2 -0.018(3)
I1 U22 2 0.0008(11)
I1 U33 2 -0.0075(17)
I1 U12 2 0
I1 U13 2 0.001(2)
I1 U23 2 0
I2 U11 1 0.031(3)
I2 U22 1 -0.0012(12)
I2 U33 1 0.018(2)
I2 U12 1 0
I2 U13 1 -0.002(2)
I2 U23 1 0
I2 U11 2 0.008(2)
I2 U22 2 0.0039(12)
I2 U33 2 0.0100(18)
I2 U12 2 0
I2 U13 2 0.0008(16)
I2 U23 2 0
loop_
_atom_site_u_legendre_atom_site_label
_atom_site_u_legendre_tens_elem
_atom_site_u_legendre_order
_atom_site_u_legendre_coeff
? ? ? ?
loop_
_atom_site_u_xharm_atom_site_label
_atom_site_u_xharm_tens_elem
_atom_site_u_xharm_order
_atom_site_u_xharm_coeff
? ? ? ?
loop_
_atom_site_anharmonic_adp_fourier_atom_site_label
_atom_site_anharmonic_adp_fourier_tens_elem
_atom_site_anharmonic_adp_fourier_wave_vector_seq_id
_atom_site_anharmonic_adp_fourier_param_cos
_atom_site_anharmonic_adp_fourier_param_sin
? ? ? ? ?
