#------------------------------------------------------------------------------
#$Date: 2026-05-02 00:54:55 +0200 (Sat, 02 May 2026) $
#$Revision: 305686 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720963.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_7720963
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
;
2026-01-07 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.057(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.32004(17)
_cell_length_b                   21.8060(6)
_cell_length_c                   3.47132(15)
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    150
_cell_measurement_theta_max      37.73
_cell_measurement_theta_min      2.74
_cell_modulation_dimension       1
_cell_volume                     478.40(3)
_computing_cell_refinement       'CrysAlisPro 1.171.44.134a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 42.91a 64-bit (release 17-04-2023))'
_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 0.98
_diffrn_measured_fraction_theta_max 0.94
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            52785
_diffrn_reflns_theta_full        37.07
_diffrn_reflns_theta_max         38.01
_diffrn_reflns_theta_min         1.97
_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    42.302
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.134a (Rigaku Oxford Diffraction, 2025)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.8578
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.1499
_refine_ls_goodness_of_fit_ref   1.1031
_refine_ls_number_constraints    8
_refine_ls_number_parameters     193
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0001
_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          0.0697
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                5657
_reflns_number_total             7009
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d6dt00529b5.cif
_cod_data_source_block           I
_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               7720963
_oxdiff_exptl_absorpt_empirical_full_min 0.527
_oxdiff_exptl_absorpt_empirical_full_max 1.591
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_jana_m40_file
;
    7    0    0    1    0
 0.227703 0.000000 0.000000 0.000000 0.000000 0.431829      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 0.321420 0.495374 0.251737      010  0  4  1
 0.002406 0.007139 0.004820-0.000143-0.001425 0.000196      0111111111
-0.001936 0.001783-0.007233 0.001897-0.001740-0.008537      111111
-0.002025-0.000332 0.004613 0.002113-0.000476 0.009145      111111
-0.001034 0.000667-0.006844 0.003180-0.000361 0.005725      111111
 0.000000 0.000000-0.066986 0.382640 1.000000 0.000000      001100
-0.000189 0.000210-0.000382 0.000081 0.000258-0.000207      111111
 0.000050-0.000168 0.000993-0.000112-0.000068-0.000229      111111
 0.000000                                                   0
Te1       2  2     1.000000 0.579185 0.595074 0.248365      000  0  2  1
 0.005016 0.008559 0.005957-0.001007-0.001154-0.000233      0111111111
-0.002639 0.000382 0.025961-0.010888-0.000282-0.012382      111111
 0.004221-0.001867 0.009198 0.003242-0.001440-0.004004      111111
 0.000968 0.001304 0.000464-0.001050-0.000488 0.000681      111111
 0.001204 0.002909 0.001535-0.002435 0.001084-0.001330      111111
 0.000000                                                   0
Te2       2  2     1.000000 0.070222 0.569270 0.749226      100  1  2  1
 0.003264 0.007260 0.006031 0.000036-0.001460-0.000237      0111111111
 0.831824          Ortho    0.950000                        0
 0.271018 0.000000                                          00
-0.001113 0.001058 0.001791 0.000108-0.000409-0.000169      111111
-0.001535 0.000457-0.011285-0.000004-0.000277 0.004745      111111
-0.000105-0.000459 0.001774 0.000212 0.000131 0.000034      111111
-0.000010 0.000111-0.000678 0.000087-0.000179-0.000175      111111
 0.000000                                                   0
Te3       2  2     1.000000 0.081745 0.548115 0.752640      100  1  1  0
 0.003087 0.008593 0.005023-0.001136-0.000997 0.000131      0111111111
 0.168176          Ortho    0.950000                        0
 0.775439 0.000000                                          00
-0.001259-0.000006-0.001097-0.000730 0.000140 0.006245      111111
 0.000000                                                   0
I1        3  2     0.500000 0.347675 0.750000 0.759085      100  1  3  1
 0.017620 0.015561 0.032253 0.000000-0.005272 0.000000      0101111010
 0.831824          Ortho    0.950000                        0
 0.392893 0.000000                                          00
 0.028892 0.000000 0.093187-0.017996 0.000000-0.008905      101101
 0.000109 0.000000-0.033537 0.005959 0.000000-0.022059      101101
 0.000818 0.000000 0.001035-0.002552 0.000000-0.011293      101101
 0.002444-0.001358 0.010091 0.000000-0.004830 0.000000      111010
 0.002508-0.001465-0.011466 0.000000 0.007802 0.000000      111010
 0.000000                                                   0
I2        3  2     0.500000-0.175237 0.750021 0.737015      100  1  3  1
 0.018341 0.015786 0.041916 0.000000-0.004486 0.000000      0101111010
 0.831824          Ortho    0.950000                        1
 0.163323 0.000000                                          10
-0.033920 0.000000-0.087915-0.009623 0.000000 0.014778      101101
-0.004344 0.000000-0.007353-0.003249 0.000000 0.041031      101101
-0.001953 0.000000-0.010413-0.001067 0.000000-0.005487      101101
 0.002443-0.001397 0.012284 0.000000-0.009028 0.000000      111010
-0.000964 0.001591 0.014949 0.000000-0.004090 0.000000      111010
 0.000000                                                   0
I3        3  2     1.000000 0.105164 0.674978 0.748059      100  1  1  0
 0.017388 0.008890 0.019139-0.000195-0.001708 0.000525      0111111111
 0.168176          Legendre                                 0
 0.786545 0.000000                                          00
-0.003140-0.000103 0.028225-0.003576 0.000745-0.003945      111111
 0.000000                                                   0
--------------------------   s.u. block   --------------------------------------
 0.000216 0.000000 0.000000 0.000000 0.000000 0.002418
 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 0.000028 0.000009 0.000127
 0.000085 0.000086 0.000165 0.000059 0.000142 0.000122
 0.000052 0.000016 0.001156 0.000051 0.000016 0.001044
 0.000054 0.000016 0.000217 0.000052 0.000016 0.000843
 0.000267 0.000077 0.000851 0.000233 0.000067 0.001134
 0.000000 0.000000 0.002369 0.000480 0.000000 0.000000
 0.000124 0.000135 0.000196 0.000107 0.000119 0.000133
 0.000123 0.000138 0.000166 0.000107 0.000127 0.000127
 0.000000
Te1                0.000000 0.000045 0.000013 0.000181
 0.000123 0.000125 0.000131 0.000095 0.000209 0.000208
 0.000082 0.000025 0.000152 0.000080 0.000025 0.000152
 0.000082 0.000025 0.000154 0.000083 0.000025 0.000157
 0.000201 0.000222 0.000234 0.000179 0.000162 0.000173
 0.000198 0.000216 0.000219 0.000172 0.000173 0.000173
 0.000000
Te2                0.000000 0.000066 0.000020 0.000224
 0.000137 0.000157 0.000148 0.000127 0.000251 0.000263
 0.000808
 0.000418 0.000000
 0.000103 0.000032 0.000201 0.000064 0.000021 0.000121
 0.000075 0.000027 0.000140 0.000128 0.000040 0.000255
 0.000179 0.000202 0.000195 0.000174 0.000150 0.000189
 0.000155 0.000176 0.000176 0.000139 0.000132 0.000143
 0.000000
Te3                0.000000 0.000381 0.000098 0.000759
 0.000445 0.000583 0.000941 0.000475 0.000513 0.000629
 0.000808
 0.000466 0.000000
 0.000454 0.000169 0.001255 0.002586 0.000792 0.005921
 0.000000
I1                 0.000000 0.000142 0.000000 0.000375
 0.000413 0.000294 0.000624 0.000000 0.000359 0.000000
 0.000808
 0.000425 0.000000
 0.000148 0.000000 0.000280 0.000152 0.000000 0.000372
 0.000209 0.000000 0.000421 0.000167 0.000000 0.000438
 0.000257 0.000000 0.000484 0.000226 0.000000 0.000515
 0.000385 0.000358 0.000593 0.000000 0.000385 0.000000
 0.000452 0.000356 0.000665 0.000000 0.000485 0.000000
 0.000000
I2                 0.000000 0.000150 0.000000 0.000408
 0.000433 0.000303 0.000729 0.000000 0.000398 0.000000
 0.000808
 0.000405 0.000000
 0.000153 0.000000 0.000330 0.000158 0.000000 0.000391
 0.000192 0.000000 0.000463 0.000195 0.000000 0.000453
 0.000231 0.000000 0.000589 0.000263 0.000000 0.000502
 0.000412 0.000377 0.000728 0.000000 0.000429 0.000000
 0.000450 0.000351 0.000636 0.000000 0.000478 0.000000
 0.000000
I3                 0.000000 0.000244 0.000065 0.000508
 0.000597 0.000506 0.000665 0.000412 0.000528 0.000503
 0.000808
 0.000438 0.000000
 0.000800 0.000221 0.001492 0.004280 0.001169 0.006700
 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.658497 0.250000 0.199774      000  0  1  0
     0.82     0.40
-0.008509 0.000000 0.004843 0.008983 0.000000-0.021191
 0.000000
Max2      1  1     1.000000 0.796860 0.750000 0.637400      000  0  1  0
     0.80     0.35
 0.006563 0.000000-0.033873-0.016508 0.000000-0.069123
 0.000000
Max3      1  1     1.000000 0.297137 0.727313 0.129661      000  0  1  0
     0.54     0.33
-0.018395 0.008939 0.014013 0.009394 0.000342 0.015644
 0.000000
Max4      1  1     1.000000 0.210544 0.235000 0.902376      000  0  1  0
     0.43     0.21
 0.014488-0.000583-0.013668-0.008363-0.000434 0.012771
 0.000000
Max5      1  1     1.000000 0.376649 0.425400 0.572266      000  0  1  0
     0.34     0.18
-0.003908-0.004464-0.011394 0.011542 0.006981 0.029917
 0.000000
Max6      1  1     1.000000 0.696978 0.667747 0.988623      000  0  1  0
     0.30     0.17
 0.004707 0.002593-0.079929-0.007376-0.001942 0.009523
 0.000000
Max7      1  1     1.000000 0.931112 0.050785 0.500862      000  0  1  0
     0.29     0.17
 0.005281 0.004431 0.006786-0.002760 0.002031-0.002685
 0.000000
Max8      1  1     1.000000 0.645658 0.867289 0.503410      000  0  1  0
     0.29     0.16
 0.004921-0.002408-0.002128-0.005461 0.001136 0.017852
 0.000000
Max9      1  1     1.000000 0.604496 0.603017 0.024336      000  0  1  0
     0.34     0.16
-0.019532-0.000309-0.046483 0.008096 0.001971-0.026243
 0.000000
Max10     1  1     1.000000 0.722542 0.194661 0.467176      000  0  1  0
     0.31     0.16
 0.022646 0.002624 0.019959-0.015442-0.001467-0.010260
 0.000000
Max11     1  1     1.000000 0.304725 0.195302 0.372427      000  0  1  0
     0.30     0.14
 0.002342-0.000413-0.016073 0.008732-0.000312 0.000702
 0.000000
Max12     1  1     1.000000 0.563809 0.519225 0.372800      000  0  1  0
     0.26     0.14
 0.000183 0.000357 0.017225-0.007029 0.002186-0.018140
 0.000000
Max13     1  1     1.000000 0.200505 0.748698 0.388930      000  0  1  0
     0.31     0.14
 0.001399 0.001173-0.035059-0.004922-0.001408-0.022401
 0.000000
Max14     1  1     1.000000 0.575067 0.551306 0.836368      000  0  1  0
     0.24     0.13
-0.012996 0.000027 0.040652-0.000592 0.002147-0.020932
 0.000000
Max15     1  1     1.000000 0.863153 0.738501 0.354002      000  0  1  0
     0.32     0.13
-0.010909-0.002686 0.005632 0.039854-0.002481-0.001042
 0.000000
Max16     1  1     1.000000 0.656640 0.188228 0.842712      000  0  1  0
     0.26     0.13
-0.017575 0.005486-0.025759-0.005619 0.006927 0.000354
 0.000000
Max17     1  1     1.000000 0.078758 0.565364 0.029641      000  0  1  0
     0.28     0.13
 0.009797-0.000834 0.003921 0.008658-0.000831 0.006353
 0.000000
Max18     1  1     1.000000 0.484846 0.748826 0.573172      000  0  1  0
     0.37     0.12
-0.031326-0.000123 0.016880-0.025285-0.001782-0.010262
 0.000000
Max19     1  1     1.000000 0.910590 0.104827 0.252474      000  0  1  0
     0.25     0.11
 0.000663 0.004141-0.017423 0.009168-0.006885 0.007986
 0.000000
Max20     1  1     1.000000 0.165733 0.176568 0.594836      000  0  1  0
     0.22     0.10
-0.005037 0.002120 0.008498-0.004150 0.003402-0.016960
 0.000000
Max21     1  1     1.000000 0.248215 0.089369 0.461815      000  0  1  0
     0.25     0.10
-0.029898 0.010728-0.033591 0.059409-0.002015-0.079384
 0.000000
Max22     1  1     1.000000 0.957230 0.135479 0.881111      000  0  1  0
     0.21     0.09
 0.025381-0.028400-0.056779-0.066989-0.001521 0.109436
 0.000000
Max23     1  1     1.000000 0.041632 0.193117 0.901444      000  0  1  0
     0.24     0.09
-0.014130 0.002582-0.019807 0.014661-0.015371 0.034568
 0.000000
Max24     1  1     1.000000 0.801061 0.374146 0.616640      000  0  1  0
     0.23     0.09
 0.025624-0.005935-0.055101 0.004677-0.000691-0.044773
 0.000000
Max25     1  1     1.000000 0.512947 0.105340 0.138425      000  0  1  0
     0.24     0.08
 0.007810 0.001579 0.016118 0.014361 0.000168-0.024923
 0.000000
Max26     1  1     1.000000 0.418984 0.936109 0.564512      000  0  1  0
     0.19     0.08
-0.010203 0.001478-0.034262 0.015999 0.000826-0.026238
 0.000000
Max27     1  1     1.000000 0.064887 0.226590 0.225036      000  0  1  0
     0.22     0.08
-0.005119-0.008152-0.023781 0.001776 0.017771 0.004065
 0.000000
Max28     1  1     1.000000 0.009312 0.503122 0.189812      000  0  1  0
     0.18     0.08
-0.006541-0.004057 0.004118 0.009211 0.003581 0.001778
 0.000000
Max29     1  1     1.000000 0.810956 0.166315 0.112171      000  0  1  0
     0.22     0.08
-0.022195 0.002737 0.020597-0.032835-0.006009 0.032476
 0.000000
Max30     1  1     1.000000 0.117760 0.727777 0.825463      000  0  1  0
     0.20     0.07
 0.036161 0.005916 0.117140-0.041454-0.007606-0.047090
 0.000000
Max31     1  1     1.000000 0.680717 0.003560 0.751142      000  0  1  0
     0.19     0.07
 0.009393 0.002813 0.002674 0.007493-0.004338-0.017154
 0.000000
Max32     1  1     1.000000 0.433116 0.164614 0.031196      000  0  1  0
     0.21     0.07
-0.025681-0.003969 0.004756 0.013401 0.001276-0.043295
 0.000000
Max33     1  1     1.000000 0.815813 0.451775 0.200224      000  0  1  0
     0.19     0.07
 0.012634 0.006736-0.054239 0.019378 0.011719-0.028386
 0.000000
Max34     1  1     1.000000 0.365796 0.866974 0.587747      000  0  1  0
     0.22     0.07
-0.003769 0.007648 0.041840 0.003769-0.011446-0.001032
 0.000000
Max35     1  1     1.000000 0.349374 0.235391 0.868066      000  0  1  0
     0.22     0.07
 0.000243-0.004128 0.048543 0.011892 0.001067 0.081842
 0.000000
Max36     1  1     1.000000 0.938122 0.250000 0.396608      000  0  1  0
     0.24     0.07
-0.038012 0.000000 0.039245 0.031468 0.000000-0.018707
 0.000000
Max37     1  1     1.000000 0.966223 0.248109 0.748181      000  0  1  0
     0.25     0.07
-0.031940-0.002946 0.004722 0.000924-0.002438 0.084812
 0.000000
Max38     1  1     1.000000 0.942079 0.870148 0.612975      000  0  1  0
     0.18     0.06
 0.006326 0.003554-0.029143 0.005238 0.000216-0.023453
 0.000000
Max39     1  1     1.000000 0.382392 0.040926 0.815881      000  0  1  0
     0.18     0.06
-0.095027 0.005770 0.113766-0.030518-0.001656 0.111048
 0.000000
Max40     1  1     1.000000 0.857914 0.163270 0.965760      000  0  1  0
     0.14     0.05
-0.075254-0.002449-0.056277 0.084972-0.002273 0.027779
 0.000000
Max41     1  1     1.000000 0.394484 0.249253 0.229284      000  0  1  0
     0.21     0.05
 0.012046-0.002212-0.048011-0.010109-0.011683-0.022563
 0.000000
Max42     1  1     1.000000 0.714453 0.110566 0.045208      000  0  1  0
     0.16     0.05
 0.019367 0.000313-0.084194 0.008928 0.001204 0.037692
 0.000000
Max43     1  1     1.000000 0.760314 0.483119 0.478742      000  0  1  0
     0.16     0.05
-0.059230-0.001552-0.140211-0.021633-0.004149 0.007421
 0.000000
Max44     1  1     1.000000 0.239999 0.665610 0.733455      000  0  1  0
     0.12     0.04
 0.005975 0.011963-0.004151 0.040955 0.021775 0.129447
 0.000000
Max45     1  1     1.000000 0.779085 0.058092 0.757595      000  0  1  0
     0.14     0.04
 0.049837-0.009188 0.015825-0.029885 0.002793 0.041832
 0.000000
Max46     1  1     1.000000 0.862217 0.597832 0.031261      000  0  1  0
     0.14     0.03
 0.016310 0.002878-0.109449 0.025759-0.006914-0.048253
 0.000000
Max47     1  1     1.000000 0.984481 0.674449 0.693483      000  0  1  0
     0.12     0.03
 0.003709-0.016402-0.030261-0.039405-0.017213 0.063263
 0.000000
Max48     1  1     1.000000 0.605101 0.122601 0.576402      000  0  1  0
     0.14     0.03
-0.025766-0.004862 0.060598 0.001870 0.005887 0.036141
 0.000000
Max49     1  1     1.000000 0.405110 0.554863 0.997124      000  0  1  0
     0.11     0.03
 0.022386 0.017930 0.074879 0.010840-0.004401-0.038803
 0.000000
Max50     1  1     1.000000 0.548511 0.313931 0.538063      000  0  1  0
     0.13     0.03
 0.007265 0.013230-0.061240 0.007672-0.008078-0.063253
 0.000000
Max51     1  1     1.000000 0.139178 0.036130 0.470713      000  0  1  0
     0.13     0.02
 0.042650 0.022657-0.013880-0.048163-0.014965 0.007734
 0.000000
Max52     1  1     1.000000 0.758671 0.543486 0.957130      000  0  1  0
     0.13     0.02
 0.000753 0.000578 0.057360-0.009923-0.000792-0.038185
 0.000000
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title WTe2I_incom
cell 6.32004 21.806 3.47132 90 90.057 90
esdcell 0.00017 0.0006 0.00015 0 0.003 0
ndim 4 ncomp 1
qi 0.4487 0 0.1617
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
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 500 shelxw 1 skipbad 1 twdetail 1 mmaxtw 6 sinlim 1 unstab 0.005
  snlmx 0.7 damp 0.1 convlim 0.01 unstab2 0.35
  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
end refine
fourier
end fourier
dist
  angles 1
end dist
contour
  scopesec 1
  x4lim 0 2 0.02
  atdewolff 111  W1
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 0.32142(3) 0.495374(9) 0.25174(13) Uani 0.00479(7) 4 1 d . . .
Te1 Te 0.57919(5) 0.595074(13) 0.24836(18) Uani 0.00651(7) 4 1 d . . .
Te2 Te 0.07022(7) 0.56927(2) 0.7492(2) Uani 0.00552(9) 4 0.8318(8) d . . .
Te3 Te 0.0817(4) 0.54812(10) 0.7526(8) Uani 0.0056(4) 4 0.1682(8) d . . .
I1 I 0.34767(14) 0.75 0.7591(4) Uani 0.0218(3) 2 0.8318(8) d . . .
I2 I -0.17524(15) 0.75 0.7370(4) Uani 0.0254(3) 2 0.8318(8) d . . .
I3 I 0.1052(2) 0.67498(7) 0.7481(5) Uani 0.0151(3) 4 0.1682(8) 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 0.00190(5) -0.00194(5)
W1 y 1 -0.001740(16) 0.001783(16)
W1 z 1 -0.0085(10) -0.0072(12)
W1 x 2 0.00211(5) -0.00203(5)
W1 y 2 -0.000476(16) -0.000332(16)
W1 z 2 0.0091(8) 0.0046(2)
W1 x 3 0.0032(2) -0.0010(3)
W1 y 3 -0.00036(7) 0.00067(8)
W1 z 3 0.0057(11) -0.0068(9)
Te1 x 1 -0.01089(8) -0.00264(8)
Te1 y 1 -0.00028(3) 0.00038(3)
Te1 z 1 -0.01238(15) 0.02596(15)
Te1 x 2 0.00324(8) 0.00422(8)
Te1 y 2 -0.00144(3) -0.00187(3)
Te1 z 2 -0.00400(16) 0.00920(15)
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 -0.067(2) 0.3826(5) 1
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_fourier_wave_vector_q1_coeff
0 0
1 1
2 2
3 3
4 4
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 0.2710(4) 0.8318(8) 0.95
Te3 0.7754(5) 0.1682(8) 0.95
I1 0.3929(4) 0.8318(8) 0.95
I2 0.1633(4) 0.8318(8) 0.95
I3 0.7865(4) 0.1682(8) 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 0.00005(12) -0.00019(12)
W1 U22 1 -0.00017(14) 0.00021(13)
W1 U33 1 0.00099(17) -0.0004(2)
W1 U12 1 -0.00011(11) 0.00008(11)
W1 U13 1 -0.00007(13) 0.00026(12)
W1 U23 1 -0.00023(13) -0.00021(13)
Te1 U11 1 0.0012(2) 0.0010(2)
Te1 U22 1 0.0029(2) 0.0013(2)
Te1 U33 1 0.0015(2) 0.0005(2)
Te1 U12 1 -0.00243(17) -0.00105(18)
Te1 U13 1 0.00108(17) -0.00049(16)
Te1 U23 1 -0.00133(17) 0.00068(17)
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 0.448700 0.000000 0.161700
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
1 0 0 0.0512
0 1 0 0.0055
-1 0 0 0.3017
0 0 -1 0.0073
0 0 1 0.0073
0 -1 0 0.0046
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 74.7(3) 70.4(3) 83.2(3) ?
W1 W1 Te1 3_6655 . . 57.78(14) 55.55(17) 59.50(17) ?
W1 W1 Te1 3_6655 . 3_6655 58.3(2) 53.7(2) 60.5(3) ?
W1 W1 Te1 3_6655 . 3_6665 104.93(15) 102.07(12) 110.76(16) ?
W1 W1 Te2 3_6655 . 1_5545 93.3(3) 90.1(4) 96.5(4) ?
W1 W1 Te2 3_6655 . . 140.27(13) 137.64(16) 143.27(12) ?
W1 W1 Te2 3_6655 . 3_5665 136.1(4) 127.6(5) 142.3(5) ?
W1 W1 Te3 3_6655 . 1_5545 82.2(14) 81.4(14) 89.2(14) ?
W1 W1 Te3 3_6655 . . 145.6(13) 145.2(14) 146.3(13) ?
W1 W1 Te3 3_6655 . 3_5665 139.1(15) 138.6(15) 140.2(15) ?
W1 W1 Te1 3_6665 . . 58.04(14) 54.70(18) 61.91(19) ?
W1 W1 Te1 3_6665 . 3_6655 104.74(15) 100.93(13) 110.0(2) ?
W1 W1 Te1 3_6665 . 3_6665 58.6(2) 56.8(3) 59.9(3) ?
W1 W1 Te2 3_6665 . 1_5545 140.51(12) 137.11(13) 144.01(11) ?
W1 W1 Te2 3_6665 . . 92.9(3) 90.2(4) 94.1(3) ?
W1 W1 Te2 3_6665 . 3_5665 137.0(4) 133.2(6) 141.6(5) ?
W1 W1 Te3 3_6665 . 1_5545 145.8(12) 145.2(12) 146.6(13) ?
W1 W1 Te3 3_6665 . . 87.4(14) 86.4(14) 93.9(16) ?
W1 W1 Te3 3_6665 . 3_5665 138.3(15) 138.0(15) 138.7(15) ?
Te1 W1 Te1 . . 3_6655 116.1(3) 109.3(4) 119.9(3) ?
Te1 W1 Te1 . . 3_6665 116.6(3) 111.1(4) 121.3(3) ?
Te1 W1 Te2 . . 1_5545 83.74(15) 81.31(14) 86.70(13) ?
Te1 W1 Te2 . . . 83.82(14) 81.73(17) 86.06(14) ?
Te1 W1 Te2 . . 3_5665 155.34(14) 152.2(3) 159.93(11) ?
Te1 W1 Te3 . . 1_5545 85.2(12) 83.5(12) 87.7(13) ?
Te1 W1 Te3 . . . 87.0(13) 85.8(13) 91.8(14) ?
Te1 W1 Te3 . . 3_5665 151.2(13) 149.5(13) 152.0(13) ?
Te1 W1 Te1 3_6655 . 3_6665 79.86(7) 77.14(7) 84.58(9) ?
Te1 W1 Te2 3_6655 . 1_5545 99.9(3) 95.4(4) 104.4(5) ?
Te1 W1 Te2 3_6655 . . 158.24(13) 156.7(3) 160.69(10) ?
Te1 W1 Te2 3_6655 . 3_5665 81.23(16) 79.4(2) 84.66(17) ?
Te1 W1 Te3 3_6655 . 1_5545 85.8(14) 84.0(14) 88.1(14) ?
Te1 W1 Te3 3_6655 . . 153.9(13) 153.6(14) 154.3(12) ?
Te1 W1 Te3 3_6655 . 3_5665 85.3(14) 84.7(14) 86.3(14) ?
Te1 W1 Te2 3_6665 . 1_5545 158.39(13) 156.05(10) 159.76(11) ?
Te1 W1 Te2 3_6665 . . 100.1(3) 96.8(4) 103.8(5) ?
Te1 W1 Te2 3_6665 . 3_5665 81.39(16) 78.55(14) 85.19(17) ?
Te1 W1 Te3 3_6665 . 1_5545 154.5(12) 154.2(12) 154.9(12) ?
Te1 W1 Te3 3_6665 . . 86.4(14) 84.5(14) 98.7(16) ?
Te1 W1 Te3 3_6665 . 3_5665 85.2(14) 84.6(14) 86.1(14) ?
Te2 W1 Te2 1_5545 . . 75.02(8) 72.66(7) 77.19(8) ?
Te2 W1 Te2 1_5545 . 3_5665 78.53(13) 76.69(13) 80.30(15) ?
Te2 W1 Te3 1_5545 . . 80.7(14) 79.8(14) 81.2(13) ?
Te2 W1 Te3 1_5545 . 3_5665 71.7(14) 71.4(14) 72.2(14) ?
Te2 W1 Te2 . . 3_5665 78.43(13) 76.87(16) 79.87(15) ?
Te2 W1 Te3 . . 1_5545 79.0(14) 78.4(14) 80.0(14) ?
Te2 W1 Te3 . . 3_5665 71.8(14) 71.1(14) 72.2(14) ?
Te2 W1 Te3 3_5665 . 1_5545 71.1(12) 70.7(12) 72.2(12) ?
Te2 W1 Te3 3_5665 . . 71.9(13) 70.7(12) 74.8(14) ?
Te3 W1 Te3 1_5545 . . 82.8(16) 82.8(16) 82.8(16) ?
W1 Te1 W1 . . 3_6655 63.9(2) 61.8(3) 69.3(3) ?
W1 Te1 W1 . . 3_6665 63.3(2) 61.3(3) 65.4(3) ?
W1 Te1 W1 3_6655 . 3_6665 79.8(3) 75.3(3) 89.7(3) ?
W1 Te2 W1 . . 1_5565 73.8(3) 71.3(3) 75.8(2) ?
W1 Te2 W1 . . 3_5665 102.09(16) 99.7(2) 105.4(2) ?
W1 Te2 W1 1_5565 . 3_5665 102.19(16) 99.1(2) 105.36(19) ?
W1 Te3 W1 . . 1_5565 89.9(10) 81.8(5) 90.6(17) ?
W1 Te3 W1 . . 3_5665 110.9(11) 110.1(17) 114.4(5) ?
W1 Te3 I3 . . . 113.4(11) 112(2) 119.1(5) ?
W1 Te3 W1 1_5565 . 3_5665 111.2(11) 110.1(7) 111.6(9) ?
W1 Te3 I3 1_5565 . . 114.2(11) 112.3(5) 115.4(7) ?
W1 Te3 I3 3_5665 . . 114.7(10) 113.6(4) 115.3(19) ?
I1 I1 I1 1_5545 . 1_5565 176.1(2) 171.3(2) 180 ?
I1 I1 I2 1_5545 . . 89.3(2) 76.22(19) 107.0(2) ?
I1 I1 I2 1_5545 . 1_6555 89.7(2) 82.1(2) 97.28(17) ?
I1 I1 I2 1_5545 . 4_5655 89.3(2) 76.22(19) 107.0(2) ?
I1 I1 I2 1_5545 . 4_6655 89.7(2) 82.1(2) 97.28(17) ?
I1 I1 I3 1_5545 . 1_5565 154.94(10) 152.26(10) 156.47(8) ?
I1 I1 I3 1_5545 . 4_5665 154.94(10) 152.26(10) 156.47(8) ?
I1 I1 I2 1_5565 . . 91.0(2) 81.1(2) 100.33(17) ?
I1 I1 I2 1_5565 . 1_6555 94.6(2) 77.28(18) 99.9(2) ?
I1 I1 I2 1_5565 . 4_5655 91.0(2) 81.1(2) 100.33(17) ?
I1 I1 I2 1_5565 . 4_6655 94.6(2) 77.28(18) 99.9(2) ?
I1 I1 I3 1_5565 . 1_5545 149.64(11) 148.82(13) 151.36(8) ?
I1 I1 I3 1_5565 . 4_5645 149.64(11) 148.82(13) 151.36(8) ?
I2 I1 I2 . . 1_6555 167.5(2) 155.8(2) 180 ?
I2 I1 I2 . . 4_5655 0 0 0 ?
I2 I1 I2 . . 4_6655 167.5(2) 155.8(2) 180 ?
I2 I1 I3 . . 1_5545 75.05(15) 72.67(16) 76.11(14) ?
I2 I1 I3 . . 1_5565 66.88(13) 65.76(11) 69.54(16) ?
I2 I1 I3 . . 4_5645 75.05(15) 72.67(16) 76.11(14) ?
I2 I1 I3 . . 4_5665 66.88(13) 65.76(11) 69.54(16) ?
I2 I1 I2 1_6555 . 4_5655 167.5(2) 155.8(2) 180 ?
I2 I1 I2 1_6555 . 4_6655 0 0 0 ?
I2 I1 I3 1_6555 . 1_5545 102.09(16) 101.80(18) 102.33(15) ?
I2 I1 I3 1_6555 . 1_5565 95.29(14) 91.83(14) 102.89(12) ?
I2 I1 I3 1_6555 . 4_5645 102.09(16) 101.80(18) 102.33(15) ?
I2 I1 I3 1_6555 . 4_5665 95.29(14) 91.83(14) 102.89(12) ?
I2 I1 I2 4_5655 . 4_6655 167.5(2) 155.8(2) 180 ?
I2 I1 I3 4_5655 . 1_5545 75.05(15) 72.67(16) 76.11(14) ?
I2 I1 I3 4_5655 . 1_5565 66.88(13) 65.76(11) 69.54(16) ?
I2 I1 I3 4_5655 . 4_5645 75.05(15) 72.67(16) 76.11(14) ?
I2 I1 I3 4_5655 . 4_5665 66.88(13) 65.76(11) 69.54(16) ?
I2 I1 I3 4_6655 . 1_5545 102.09(16) 101.80(18) 102.33(15) ?
I2 I1 I3 4_6655 . 1_5565 95.29(14) 91.83(14) 102.89(12) ?
I2 I1 I3 4_6655 . 4_5645 102.09(16) 101.80(18) 102.33(15) ?
I2 I1 I3 4_6655 . 4_5665 95.29(14) 91.83(14) 102.89(12) ?
I3 I1 I3 1_5545 . 4_5645 47.28(14) 44.9(2) 48.29(11) ?
I3 I1 I3 1_5565 . 4_5665 44.80(13) 43.19(11) 46.3(2) ?
I1 I2 I1 1_4555 . . 168.9(2) 157.3(3) 180 ?
I1 I2 I2 1_4555 . 1_5545 94.48(18) 77.86(17) 99.7(2) ?
I1 I2 I2 1_4555 . 1_5565 89.74(19) 82.2(2) 97.1(2) ?
I1 I2 I2 1_4555 . 4_5645 94.48(18) 77.86(17) 99.7(2) ?
I1 I2 I2 1_4555 . 4_5655 0 0 0 ?
I1 I2 I2 1_4555 . 4_5665 89.74(19) 82.2(2) 97.1(2) ?
I1 I2 I3 1_4555 . 1_5565 105.61(14) 104.61(18) 106.13(11) ?
I1 I2 I3 1_4555 . 4_5665 105.61(14) 104.61(18) 106.13(11) ?
I1 I2 I2 . . 1_5545 90.67(18) 82.37(19) 99.6(2) ?
I1 I2 I2 . . 1_5565 88.91(19) 76.01(17) 105.7(2) ?
I1 I2 I2 . . 4_5645 90.67(18) 82.37(19) 99.6(2) ?
I1 I2 I2 . . 4_5655 0 0 0 ?
I1 I2 I2 . . 4_5665 88.91(19) 76.01(17) 105.7(2) ?
I1 I2 I3 . . 1_5565 73.38(13) 71.73(14) 74.28(12) ?
I1 I2 I3 . . 4_5665 73.38(13) 71.73(14) 74.28(12) ?
I2 I2 I2 1_5545 . 1_5565 175.9(2) 171.3(3) 179.53(17) ?
I2 I2 I2 1_5545 . 4_5645 0 0 0 ?
I2 I2 I2 1_5545 . 4_5655 0 0 0 ?
I2 I2 I2 1_5545 . 4_5665 175.9(2) 171.3(3) 179.53(17) ?
I2 I2 I3 1_5545 . 1_5565 148.13(10) 147.38(11) 149.85(12) ?
I2 I2 I3 1_5545 . 4_5665 148.13(10) 147.38(11) 149.85(12) ?
I2 I2 I2 1_5565 . 4_5645 175.9(2) 171.3(3) 179.53(16) ?
I2 I2 I2 1_5565 . 4_5655 0 0 0 ?
I2 I2 I2 1_5565 . 4_5665 0 0 0 ?
I2 I2 I2 4_5645 . 4_5655 0 0 0 ?
I2 I2 I2 4_5645 . 4_5665 175.9(2) 171.3(3) 179.53(17) ?
I2 I2 I3 4_5645 . 1_5565 148.13(10) 147.38(11) 149.85(12) ?
I2 I2 I3 4_5645 . 4_5665 148.13(10) 147.38(11) 149.85(12) ?
I2 I2 I2 4_5655 . 4_5665 0 0 0 ?
I2 I2 I3 4_5655 . 1_5565 0 0 0 ?
I2 I2 I3 4_5655 . 4_5665 0 0 0 ?
I3 I2 I3 1_5565 . 4_5665 46.79(13) 44.87(12) 47.60(14) ?
Te3 I3 I1 . . 1_5545 113.7(8) 112.1(4) 114.3(14) ?
Te3 I3 I1 . . 1_5565 114.6(8) 113.1(7) 115.4(4) ?
Te3 I3 I2 . . 1_5545 112.4(8) 110.8(4) 113.0(13) ?
Te3 I3 I2 . . 4_5645 112.4(8) 110.8(4) 113.0(13) ?
Te3 I3 I3 . . 1_5545 87.8(5) 87.8(5) 87.8(5) ?
Te3 I3 I3 . . 1_5565 88.2(5) 88.2(5) 88.2(5) ?
Te3 I3 I3 . . 4_5655 176.6(8) 176.4(12) 176.9(5) ?
I1 I3 I1 1_5545 . 1_5565 119.6(2) 118.4(3) 120.96(17) ?
I1 I3 I2 1_5545 . 1_5545 39.78(14) 38.23(17) 42.02(13) ?
I1 I3 I2 1_5545 . 4_5645 39.78(14) 38.23(17) 42.02(13) ?
I1 I3 I3 1_5545 . 1_5565 152.4(2) 152.4(2) 152.4(2) ?
I1 I3 I3 1_5545 . 4_5655 67.62(17) 66.9(2) 68.42(15) ?
I1 I3 I2 1_5565 . 1_5545 132.7(2) 132.17(16) 133.8(3) ?
I1 I3 I2 1_5565 . 4_5645 132.7(2) 132.17(16) 133.8(3) ?
I1 I3 I3 1_5565 . 1_5545 146.8(4) 146.8(4) 146.8(4) ?
I1 I3 I3 1_5565 . 4_5655 66.38(17) 65.86(13) 67.6(3) ?
I2 I3 I2 1_5545 . 4_5645 0 0 0 ?
I2 I3 I3 1_5545 . 1_5565 144.9(2) 144.9(2) 144.9(2) ?
I2 I3 I3 1_5545 . 4_5655 66.62(16) 66.20(18) 67.60(15) ?
I2 I3 I3 4_5645 . 1_5565 144.9(2) 144.9(2) 144.9(2) ?
I2 I3 I3 4_5645 . 4_5655 66.62(16) 66.20(18) 67.60(15) ?
I3 I3 I3 1_5545 . 4_5655 89.9(4) 89.9(4) 89.9(4) ?
I3 I3 I3 1_5565 . 4_5655 90.0(3) 90.0(3) 90.0(3) ?
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 2.870(11) 2.781(16) 3.097(16) ?
W1 W1 . 3_6665 2.846(11) 2.830(14) 2.862(14) ?
W1 Te1 . . 2.720(3) 2.684(3) 2.755(3) ?
W1 Te1 . 3_6655 2.706(8) 2.555(12) 2.856(12) ?
W1 Te1 . 3_6665 2.702(8) 2.543(12) 2.851(12) ?
W1 Te2 . 1_5545 2.820(7) 2.749(9) 2.905(9) ?
W1 Te2 . . 2.819(7) 2.739(9) 2.889(9) ?
W1 Te2 . 3_5665 2.845(3) 2.813(3) 2.877(3) ?
W1 Te3 . 1_5545 2.76(4) 2.73(7) 2.78(7) ?
W1 Te3 . . 2.73(4) 2.45(7) 2.78(7) ?
W1 Te3 . 3_5665 2.74(3) 2.73(6) 2.74(6) ?
Te3 I3 . . 2.77(3) 2.76(6) 2.79(6) ?
I1 I1 . 1_5545 3.415(6) 2.769(8) 4.018(8) ?
I1 I1 . 1_5565 3.405(6) 2.769(8) 4.018(8) ?
I1 I2 . . 3.341(6) 2.688(8) 3.933(8) ?
I1 I2 . 1_6555 3.189(6) 2.887(8) 3.702(8) ?
I1 I2 . 4_5655 3.341(6) 2.688(8) 3.933(8) ?
I1 I2 . 4_6655 3.189(6) 2.887(8) 3.702(8) ?
I1 I3 . 1_5545 4.084(9) 4.011(15) 4.255(15) ?
I1 I3 . 1_5565 4.297(9) 4.140(13) 4.407(13) ?
I1 I3 . 4_5645 4.084(9) 4.011(15) 4.255(15) ?
I1 I3 . 4_5665 4.297(9) 4.140(13) 4.407(13) ?
I2 I2 . 1_5545 3.419(7) 2.765(9) 4.028(9) ?
I2 I2 . 1_5565 3.416(7) 2.765(9) 4.029(9) ?
I2 I2 . 4_5645 3.419(7) 2.765(9) 4.028(9) ?
I2 I2 . 4_5655 0 0 0 ?
I2 I2 . 4_5665 3.416(7) 2.765(9) 4.029(9) ?
I2 I3 . 1_5565 4.123(8) 4.064(14) 4.250(14) ?
I2 I3 . 4_5665 4.123(8) 4.064(14) 4.250(14) ?
I3 I3 . 1_5545 3.659(15) 3.659(15) 3.659(15) ?
I3 I3 . 1_5565 3.658(15) 3.658(15) 3.658(15) ?
I3 I3 . 4_5655 3.272(11) 3.24(2) 3.29(2) ?
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 0.568(2) 1 0 0 0 1 0 0 0 1
2 0.432(2) -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
1.0005 -0.0003 -0.0007 -0.0003 0.0144 0.2039
0.0004 1.0004 -0.0017 -0.0485 0.1010 -0.0070
-1.0005 0.0003 0.0007 0.0003 -0.0144 -0.2039
-0.0002 -0.0006 -0.9998 0.0293 0.0140 -0.0010
0.0002 0.0006 0.9998 -0.0293 -0.0140 0.0010
-0.0004 -1.0004 0.0017 0.0485 -0.1010 0.0070
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 -0.00111(10)
Te2 y 1 0.00106(3)
Te2 z 1 0.0018(2)
Te2 x 2 0.00011(6)
Te2 y 2 -0.00041(2)
Te2 z 2 -0.00017(12)
Te2 x 3 -0.00154(8)
Te2 y 3 0.00046(3)
Te2 z 3 -0.01128(14)
Te2 x 4 0.00000(13)
Te2 y 4 -0.00028(4)
Te2 z 4 0.0047(3)
Te3 x 1 -0.0013(5)
Te3 y 1 -0.00001(17)
Te3 z 1 -0.0011(13)
Te3 x 2 -0.001(3)
Te3 y 2 0.0001(8)
Te3 z 2 0.006(6)
I1 x 1 0.02889(15)
I1 y 1 0
I1 z 1 0.0932(3)
I1 x 2 -0.01800(15)
I1 y 2 0
I1 z 2 -0.0089(4)
I1 x 3 0.0001(2)
I1 y 3 0
I1 z 3 -0.0335(4)
I1 x 4 0.00596(17)
I1 y 4 0
I1 z 4 -0.0221(4)
I1 x 5 0.0008(3)
I1 y 5 0
I1 z 5 0.0010(5)
I1 x 6 -0.0026(2)
I1 y 6 0
I1 z 6 -0.0113(5)
I2 x 1 -0.03392(15)
I2 y 1 0
I2 z 1 -0.0879(3)
I2 x 2 -0.00962(16)
I2 y 2 0
I2 z 2 0.0148(4)
I2 x 3 -0.00434(19)
I2 y 3 0
I2 z 3 -0.0074(5)
I2 x 4 -0.0032(2)
I2 y 4 0
I2 z 4 0.0410(5)
I2 x 5 -0.0020(2)
I2 y 5 0
I2 z 5 -0.0104(6)
I2 x 6 -0.0011(3)
I2 y 6 0
I2 z 6 -0.0055(5)
loop_
_atom_site_displace_legendre_atom_site_label
_atom_site_displace_legendre_axis
_atom_site_displace_legendre_order
_atom_site_displace_legendre_coeff
I3 x 1 -0.0031(8)
I3 y 1 -0.0001(2)
I3 z 1 0.0282(15)
I3 x 2 -0.004(4)
I3 y 2 0.0007(12)
I3 z 2 -0.004(7)
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 -0.00010(18)
Te2 U22 1 -0.0005(2)
Te2 U33 1 0.0018(2)
Te2 U12 1 0.00021(17)
Te2 U13 1 0.00013(15)
Te2 U23 1 0.00003(19)
Te2 U11 2 -0.00001(16)
Te2 U22 2 0.00011(18)
Te2 U33 2 -0.00068(18)
Te2 U12 2 0.00009(14)
Te2 U13 2 -0.00018(13)
Te2 U23 2 -0.00017(14)
I1 U11 1 0.0024(4)
I1 U22 1 -0.0014(4)
I1 U33 1 0.0101(6)
I1 U12 1 0
I1 U13 1 -0.0048(4)
I1 U23 1 0
I1 U11 2 0.0025(5)
I1 U22 2 -0.0015(4)
I1 U33 2 -0.0115(7)
I1 U12 2 0
I1 U13 2 0.0078(5)
I1 U23 2 0
I2 U11 1 0.0024(4)
I2 U22 1 -0.0014(4)
I2 U33 1 0.0123(7)
I2 U12 1 0
I2 U13 1 -0.0090(4)
I2 U23 1 0
I2 U11 2 -0.0010(5)
I2 U22 2 0.0016(4)
I2 U33 2 0.0149(6)
I2 U12 2 0
I2 U13 2 -0.0041(5)
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
? ? ? ? ?
