#------------------------------------------------------------------------------
#$Date: 2026-05-02 00:54:55 +0200 (Sat, 02 May 2026) $
#$Revision: 305686 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720962.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_7720962
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         'I2 Te24 W12, 10(I)'
_chemical_formula_sum            'I12 Te24 W12'
_chemical_formula_weight         6791.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-12-31
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-31 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.6349(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.16939(12)
_cell_length_b                   21.87989(17)
_cell_length_c                   12.17257(13)
_cell_measurement_reflns_used    70582
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      44.9750
_cell_measurement_theta_min      2.0960
_cell_volume                     2871.38(6)
_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)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 115.00   0.50  180.00    --   46.64 129.00  17.00   58
  2  ω    -28.00   9.00   0.50  180.00    --   46.64  -6.00 135.00   74
  3  ω     30.00  85.00   0.50  180.00    --   46.64-125.00  31.00  110
  4  ω    -96.00 -71.00   0.50  180.00    --  -44.14 129.00  17.00   50
  5  ω   -112.00 -84.00   0.50  180.00    --  -44.14 178.00   0.00   56
  6  ω    -26.00   1.00   0.50  180.00    --   46.64 -19.00   0.00   54
  7  ω    -30.00  -4.00   0.50  180.00    --   46.64 -19.00 -60.00   52
  8  ω     30.00 104.00   0.50  180.00    --   46.64  57.00  90.00  148
  9  ω    -28.00   4.00   0.50  180.00    --   46.64 -19.00  90.00   64
 10  ω    -26.00  18.00   0.50   45.00    --    1.25  77.00 -90.00   88
 11  ω    -45.00 -17.00   0.50  180.00    --  -44.14 -77.00   0.00   56
 12  ω    -99.00 -43.00   0.50  180.00    --  -44.14 134.00-168.83  112
 13  ω   -117.00 -92.00   0.50  180.00    --  -44.14 -77.00  60.00   50
 14  ω    -43.00 -17.00   0.50  180.00    --  -44.14 -77.00  60.00   52
 15  ω    -29.00  21.00   0.50  180.00    --   46.64 -37.00  60.00  100
 16  ω     20.00 117.00   0.50  180.00    --   46.64  77.00  90.00  194
 17  ω    -20.00  27.00   0.50  180.00    --   46.64 -77.00   0.00   94
 18  ω    -11.00  80.00   0.50  180.00    --   46.64 -99.00 150.00  182
 19  ω     86.00 119.00   0.50  180.00    --   46.64 178.00  60.00   66
 20  ω     20.00 120.00   0.50  180.00    --   46.64  77.00-120.00  200
 21  ω     20.00 104.00   0.50  180.00    --   46.64  77.00 150.00  168
 22  ω     41.00  72.00   0.50  180.00    --   46.64 -77.00-120.00   62
 23  ω    -27.00  -2.00   0.50  180.00    --   46.64 -19.00 -90.00   50
 24  ω     48.00  80.00   0.50  180.00    --   46.64 -99.00  60.00   64
 25  ω     -8.00  25.00   0.50  180.00    --   46.64 -99.00  60.00   66
 26  ω     20.00  76.00   0.50  180.00    --   46.64 -99.00-150.00  112
 27  ω     49.00  75.00   0.50  180.00    --   46.64 178.00  60.00   52
 28  ω    -17.00  37.00   0.50  180.00    --   46.64 -77.00-120.00  108
 29  ω     22.00 115.00   0.50  180.00    --   46.64  77.00-180.00  186
 30  ω     20.00  77.00   0.50  180.00    --   46.64  77.00 -90.00  114
 31  ω     81.00 117.00   0.50  180.00    --   46.64  77.00 -90.00   72
 32  ω    -24.00  35.00   0.50  180.00    --   46.64 -57.00 150.00  118
 33  ω     21.00 119.00   0.50  180.00    --   46.64  77.00   0.00  196
 34  ω     33.00  74.00   0.50  180.00    --   46.64 -77.00   0.00   82
 35  ω     20.00  97.00   0.50  180.00    --   46.64  77.00 -30.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207776000
_diffrn_orient_matrix_UB_12      0.0305220000
_diffrn_orient_matrix_UB_13      -0.0164042000
_diffrn_orient_matrix_UB_21      -0.0547539000
_diffrn_orient_matrix_UB_22      -0.0108420000
_diffrn_orient_matrix_UB_23      -0.0511979000
_diffrn_orient_matrix_UB_31      -0.0300007000
_diffrn_orient_matrix_UB_32      -0.0013951000
_diffrn_orient_matrix_UB_33      0.0378768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            124596
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    42.335
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.041
_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            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    7.855
_exptl_crystal_description       plate
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.297
_refine_diff_density_min         -4.081
_refine_diff_density_rms         0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0050P)²+550.2291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8718
_reflns_number_total             8947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00529b5.cif
_cod_data_source_block           wte2i_super
_cod_database_code               7720962
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Te12 I6 W6 '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.677
_shelx_estimated_absorpt_t_min   0.018
_diffrn_oxdiff_digest_hkl
;
4373377c8c1d998d547246fc9ae635cedd8efc
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name PS513-WTe2I-v6.par
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.622(2)
 0.378(2)
2. Uiso/Uaniso restraints and constraints
Uanis(I6B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Others
 Sof(I2B)=Sof(I4B)=Sof(I3B)=Sof(I5B)=Sof(I6B)=Sof(I7B)=Sof(I8B)=Sof(I9B)=
 Sof(I10B)=Sof(I11B)=0.5*(1-FVAR(2))
 Sof(I2A)=Sof(I3A)=Sof(I4A)=Sof(I5A)=Sof(I6A)=Sof(I7A)=Sof(I8A)=Sof(I9A)=
 Sof(I10A)=Sof(I11A)=0.5*FVAR(2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.743
_oxdiff_exptl_absorpt_empirical_full_min 0.572
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.03408(7) 1.00749(3) 1.13764(7) 0.00757(13) Uani 1 1 d . . . . .
W2 W 1.22438(8) 1.00534(4) 0.95375(8) 0.00811(14) Uani 1 1 d . . . . .
W3 W 1.87845(7) 1.00507(4) 1.30319(8) 0.00703(13) Uani 1 1 d . . . . .
W4 W 1.61725(7) 0.99561(4) 1.20388(8) 0.00731(13) Uani 1 1 d . . . . .
W5 W 1.71572(7) 1.00382(4) 1.46614(8) 0.00708(13) Uani 1 1 d . . . . .
W6 W 1.45254(6) 0.99787(3) 1.36944(6) 0.00694(11) Uani 1 1 d . . . . .
Te1 Te 0.91749(11) 0.90906(5) 1.00282(11) 0.00851(18) Uani 1 1 d . . . . .
Te2 Te 1.24848(13) 1.09718(6) 0.82340(12) 0.0090(2) Uani 1 1 d . . . . .
Te3 Te 1.58014(13) 0.90579(6) 1.33400(12) 0.0085(2) Uani 1 1 d . . . . .
Te4 Te 1.41347(11) 0.90566(5) 1.49522(11) 0.00795(18) Uani 1 1 d . . . . .
Te5 Te 1.74590(13) 1.09586(6) 1.33541(12) 0.0082(2) Uani 1 1 d . . . . .
Te6 Te 0.90104(12) 1.09729(6) 1.16443(12) 0.0074(2) Uani 1 1 d . . . . .
Te7 Te 1.08629(11) 0.93325(6) 1.33947(12) 0.0079(2) Uani 1 1 d . . . . .
Te8 Te 2.07581(12) 1.06919(6) 1.49368(12) 0.0076(2) Uani 1 1 d . . . . .
Te9 Te 1.76027(11) 0.92980(5) 1.67061(11) 0.00733(18) Uani 1 1 d . . . . .
Te10 Te 1.41243(12) 1.06977(6) 1.15832(12) 0.0080(2) Uani 1 1 d . . . . .
Te11 Te 1.42603(12) 0.93100(6) 1.00469(12) 0.0079(2) Uani 1 1 d . . . . .
Te12 Te 1.25029(11) 0.95136(5) 1.16829(11) 0.00848(17) Uani 1 1 d . . . . .
I1 I 1.23905(13) 0.82512(5) 1.15508(13) 0.0176(2) Uani 1 1 d . . . . .
I2A I 1.7522(5) 0.750000 1.3841(6) 0.0520(13) Uani 0.803(4) 2 d S T P A 1
I3A I 1.5352(3) 0.750000 1.1151(4) 0.0319(8) Uani 0.803(4) 2 d S T P A 1
I4A I 1.3166(6) 0.750000 0.8826(6) 0.0365(11) Uani 0.803(4) 2 d S T P A 1
I5A I 1.0319(5) 0.750000 0.6530(4) 0.0401(10) Uani 0.803(4) 2 d S T P A 1
I6A I 1.5867(6) 0.750000 1.5192(6) 0.0580(14) Uani 0.803(4) 2 d S T P A 1
I7A I 0.9118(7) 0.750000 0.8110(8) 0.0737(18) Uani 0.803(4) 2 d S T P A 1
I8A I 1.4665(5) 0.750000 1.6743(4) 0.0394(10) Uani 0.803(4) 2 d S T P A 1
I9A I 1.1810(6) 0.750000 1.4423(6) 0.0406(12) Uani 0.803(4) 2 d S T P A 1
I10A I 0.9570(4) 0.750000 1.2122(4) 0.0349(8) Uani 0.803(4) 2 d S T P A 1
I11A I 0.7449(5) 0.750000 0.9458(6) 0.0565(14) Uani 0.803(4) 2 d S T P A 1
I2B I 1.360(2) 1.250000 1.0224(16) 0.058(5) Uani 0.197(4) 2 d S T P A 2
I4B I 1.4321(17) 1.250000 1.3021(15) 0.044(4) Uani 0.197(4) 2 d S T P A 2
I3B I 1.1067(17) 1.250000 0.8914(17) 0.044(4) Uani 0.197(4) 2 d S T P A 2
I5B I 1.072(2) 1.250000 1.1142(12) 0.050(5) Uani 0.197(4) 2 d S T P A 2
I6B I 1.4478(12) 1.250000 1.5563(13) 0.029(3) Uani 0.197(4) 2 d S TU P A 2
I7B I 1.081(2) 1.250000 1.3717(12) 0.050(5) Uani 0.197(4) 2 d S T P A 2
I8B I 1.4046(17) 1.250000 1.7773(14) 0.038(3) Uani 0.197(4) 2 d S T P A 2
I9B I 1.143(2) 1.250000 1.6481(16) 0.051(4) Uani 0.197(4) 2 d S T P A 2
I10B I 1.213(3) 0.750000 1.4788(16) 0.050(8) Uani 0.197(4) 2 d S T P A 2
I11B I 1.289(3) 0.750000 0.8436(15) 0.043(7) Uani 0.197(4) 2 d S T P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0025
-1 0 -1 0.0079
0 -1 0 0.0073
0 1 0 0.0055
-1 0 1 0.0842
1 0 -1 0.4009
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
W2 W1 W1 82.63(3) 3_777 3_777 ?
W2 W1 Te9 139.73(4) 3_777 3_878 ?
Te1 W1 W1 54.50(3) 3_777 3_777 ?
Te1 W1 W1 56.51(4) . 3_777 ?
Te1 W1 W2 60.13(4) . 3_777 ?
Te1 W1 W2 110.03(4) 3_777 3_777 ?
Te1 W1 Te1 111.01(4) . 3_777 ?
Te1 W1 Te7 156.58(4) 3_777 . ?
Te1 W1 Te7 84.85(4) . . ?
Te1 W1 Te9 80.20(4) 3_777 3_878 ?
Te1 W1 Te9 154.12(4) . 3_878 ?
Te1 W1 Te12 85.76(4) . . ?
Te1 W1 Te12 85.05(4) 3_777 . ?
Te6 W1 W1 109.91(5) . 3_777 ?
Te6 W1 W2 59.43(4) . 3_777 ?
Te6 W1 Te1 119.28(5) . . ?
Te6 W1 Te1 84.48(4) . 3_777 ?
Te6 W1 Te7 103.14(4) . . ?
Te6 W1 Te9 84.12(4) . 3_878 ?
Te6 W1 Te12 154.93(5) . . ?
Te7 W1 W1 137.86(5) . 3_777 ?
Te7 W1 W2 92.67(4) . 3_777 ?
Te7 W1 Te9 78.64(4) . 3_878 ?
Te7 W1 Te12 78.88(4) . . ?
Te9 W1 W1 129.24(5) 3_878 3_777 ?
Te12 W1 W1 81.87(4) . 3_777 ?
Te12 W1 W2 145.60(4) . 3_777 ?
Te12 W1 Te9 71.67(4) . 3_878 ?
W1 W2 Te10 133.58(4) 3_777 . ?
W3 W2 W1 73.22(2) 3_877 3_777 ?
W3 W2 Te10 141.32(4) 3_877 . ?
Te1 W2 W1 57.39(3) 3_777 3_777 ?
Te1 W2 W3 105.98(4) 3_777 3_877 ?
Te1 W2 Te10 79.47(4) 3_777 . ?
Te1 W2 Te11 157.77(5) 3_777 . ?
Te2 W2 W1 104.54(4) . 3_777 ?
Te2 W2 W3 60.57(4) . 3_877 ?
Te2 W2 Te1 81.57(4) . 3_777 ?
Te2 W2 Te6 119.88(5) . 3_777 ?
Te2 W2 Te10 83.20(4) . . ?
Te2 W2 Te11 104.26(5) . . ?
Te2 W2 Te12 153.63(5) . . ?
Te6 W2 W1 57.33(3) 3_777 3_777 ?
Te6 W2 W3 59.31(3) 3_777 3_877 ?
Te6 W2 Te1 114.46(4) 3_777 3_777 ?
Te6 W2 Te10 153.56(5) 3_777 . ?
Te6 W2 Te11 81.66(4) 3_777 . ?
Te6 W2 Te12 86.37(4) 3_777 . ?
Te11 W2 W1 137.83(4) . 3_777 ?
Te11 W2 W3 95.36(4) . 3_877 ?
Te11 W2 Te10 79.96(4) . . ?
Te12 W2 W1 86.99(4) . 3_777 ?
Te12 W2 W3 145.61(4) . 3_877 ?
Te12 W2 Te1 85.17(4) . 3_777 ?
Te12 W2 Te10 72.00(4) . . ?
Te12 W2 Te11 80.52(4) . . ?
W2 W3 W4 71.62(3) 3_877 . ?
W2 W3 Te7 91.91(4) 3_877 1_655 ?
W2 W3 Te8 137.01(4) 3_877 . ?
W2 W3 Te8 138.41(4) 3_877 3_978 ?
Te2 W3 W2 57.41(3) 3_877 3_877 ?
Te2 W3 W4 58.29(4) 3_877 . ?
Te2 W3 Te7 82.23(4) 3_877 1_655 ?
Te2 W3 Te8 155.35(5) 3_877 . ?
Te2 W3 Te8 81.49(4) 3_877 3_978 ?
Te5 W3 W2 103.63(4) . 3_877 ?
Te5 W3 W4 59.24(4) . . ?
Te5 W3 Te2 117.52(5) . 3_877 ?
Te5 W3 Te6 77.53(4) . 1_655 ?
Te5 W3 Te7 159.37(5) . 1_655 ?
Te5 W3 Te8 81.54(4) . . ?
Te5 W3 Te8 100.77(4) . 3_978 ?
Te6 W3 W2 59.14(4) 1_655 3_877 ?
Te6 W3 W4 101.84(4) 1_655 . ?
Te6 W3 Te2 116.55(5) 1_655 3_877 ?
Te6 W3 Te7 99.66(4) 1_655 1_655 ?
Te6 W3 Te8 160.75(5) 1_655 3_978 ?
Te6 W3 Te8 81.32(4) 1_655 . ?
Te7 W3 W4 140.27(4) 1_655 . ?
Te8 W3 W4 138.23(4) . . ?
Te8 W3 W4 93.36(4) 3_978 . ?
Te8 W3 Te7 77.84(4) . 1_655 ?
Te8 W3 Te7 75.06(4) 3_978 1_655 ?
Te8 W3 Te8 79.47(5) 3_978 . ?
W3 W4 W5 73.26(2) . . ?
W3 W4 Te11 135.49(4) . . ?
W3 W4 Te11 92.65(4) . 3_877 ?
Te2 W4 W3 59.26(4) 3_877 . ?
Te2 W4 W5 102.69(4) 3_877 . ?
Te2 W4 Te5 117.14(5) 3_877 . ?
Te2 W4 Te10 159.40(5) 3_877 . ?
Te2 W4 Te11 100.70(5) 3_877 3_877 ?
Te2 W4 Te11 79.92(4) 3_877 . ?
Te3 W4 W3 105.27(4) . . ?
Te3 W4 W5 58.97(4) . . ?
Te3 W4 Te2 78.53(5) . 3_877 ?
Te3 W4 Te5 116.58(5) . . ?
Te3 W4 Te10 99.35(5) . . ?
Te3 W4 Te11 158.03(5) . 3_877 ?
Te3 W4 Te11 81.03(4) . . ?
Te5 W4 W3 57.90(4) . . ?
Te5 W4 W5 57.65(3) . . ?
Te5 W4 Te10 82.35(4) . . ?
Te5 W4 Te11 83.59(4) . 3_877 ?
Te5 W4 Te11 156.64(5) . . ?
Te10 W4 W3 139.41(4) . . ?
Te10 W4 W5 93.35(4) . . ?
Te10 W4 Te11 79.51(4) . . ?
Te10 W4 Te11 73.55(4) . 3_877 ?
Te11 W4 W5 140.69(4) 3_877 . ?
Te11 W4 W5 137.81(4) . . ?
Te11 W4 Te11 77.25(5) . 3_877 ?
W4 W5 W6 74.15(2) . . ?
Te3 W5 W4 57.64(3) . . ?
Te3 W5 W6 57.70(4) . . ?
Te3 W5 Te7 157.30(5) . 3_878 ?
Te3 W5 Te8 84.67(4) . 3_978 ?
Te3 W5 Te9 83.36(4) . . ?
Te4 W5 W4 105.37(4) 3_878 . ?
Te4 W5 W6 58.23(3) 3_878 . ?
Te4 W5 Te3 115.92(5) 3_878 . ?
Te4 W5 Te7 80.58(4) 3_878 3_878 ?
Te4 W5 Te8 157.99(5) 3_878 3_978 ?
Te4 W5 Te9 99.06(4) 3_878 . ?
Te5 W5 W4 59.14(4) . . ?
Te5 W5 W6 102.97(4) . . ?
Te5 W5 Te3 116.74(5) . . ?
Te5 W5 Te4 78.74(4) . 3_878 ?
Te5 W5 Te7 80.44(4) . 3_878 ?
Te5 W5 Te8 99.58(4) . 3_978 ?
Te5 W5 Te9 158.84(5) . . ?
Te7 W5 W4 136.08(4) 3_878 . ?
Te7 W5 W6 136.34(4) 3_878 . ?
Te7 W5 Te8 77.51(4) 3_878 3_978 ?
Te8 W5 W4 92.02(4) 3_978 . ?
Te8 W5 W6 141.80(4) 3_978 . ?
Te9 W5 W4 140.02(4) . . ?
Te9 W5 W6 93.31(4) . . ?
Te9 W5 Te7 78.45(4) . 3_878 ?
Te9 W5 Te8 74.51(4) . 3_978 ?
W5 W6 Te9 142.53(3) . 3_878 ?
W6 W6 W5 74.97(3) 3_878 . ?
W6 W6 Te9 92.21(4) 3_878 3_878 ?
W6 W6 Te10 143.27(5) 3_878 . ?
Te3 W6 W5 58.77(4) . . ?
Te3 W6 W6 103.79(4) . 3_878 ?
Te3 W6 Te4 116.77(5) . 3_878 ?
Te3 W6 Te4 78.39(4) . . ?
Te3 W6 Te9 157.42(4) . 3_878 ?
Te3 W6 Te10 97.95(5) . . ?
Te3 W6 Te12 85.68(4) . . ?
Te4 W6 W5 58.02(3) 3_878 . ?
Te4 W6 W5 104.98(3) . . ?
Te4 W6 W6 58.48(3) . 3_878 ?
Te4 W6 W6 58.35(3) 3_878 3_878 ?
Te4 W6 Te4 116.83(4) . 3_878 ?
Te4 W6 Te9 85.13(4) 3_878 3_878 ?
Te4 W6 Te9 97.21(5) . 3_878 ?
Te4 W6 Te10 85.50(4) 3_878 . ?
Te4 W6 Te10 156.76(4) . . ?
Te4 W6 Te12 150.62(4) 3_878 . ?
Te4 W6 Te12 84.71(4) . . ?
Te10 W6 W5 92.10(4) . . ?
Te10 W6 Te9 77.28(3) . 3_878 ?
Te12 W6 W5 139.13(5) . . ?
Te12 W6 W6 138.11(5) . 3_878 ?
Te12 W6 Te9 71.81(4) . 3_878 ?
Te12 W6 Te10 72.09(4) . . ?
W1 Te1 W1 68.99(4) . 3_777 ?
W1 Te1 W2 62.48(3) . 3_777 ?
W1 Te1 W2 90.12(4) 3_777 3_777 ?
W2 Te2 W3 62.01(4) . 3_877 ?
W2 Te2 W4 75.39(4) . 3_877 ?
W4 Te2 W3 62.45(4) 3_877 3_877 ?
W4 Te3 W5 63.40(4) . . ?
W4 Te3 W6 79.33(4) . . ?
W6 Te3 W5 63.53(4) . . ?
W5 Te4 W6 63.75(4) 3_878 3_878 ?
W5 Te4 W6 79.69(3) 3_878 . ?
W6 Te4 W6 63.17(4) . 3_878 ?
W3 Te5 W4 62.86(4) . . ?
W5 Te5 W3 77.89(4) . . ?
W5 Te5 W4 63.21(4) . . ?
W1 Te6 W2 63.24(4) . 3_777 ?
W1 Te6 W3 76.78(4) . 1_455 ?
W2 Te6 W3 61.56(4) 3_777 1_455 ?
W1 Te7 W3 73.42(4) . 1_455 ?
W1 Te7 W5 102.29(5) . 3_878 ?
W5 Te7 W3 102.28(5) 3_878 1_455 ?
W3 Te8 W3 100.53(5) 3_978 . ?
W3 Te8 W5 74.03(4) 3_978 3_978 ?
W3 Te8 W5 102.34(5) . 3_978 ?
W1 Te9 W6 104.63(4) 3_878 3_878 ?
W5 Te9 W1 100.55(4) . 3_878 ?
W5 Te9 W6 75.14(3) . 3_878 ?
W2 Te10 W6 104.26(4) . . ?
W4 Te10 W2 99.57(5) . . ?
W4 Te10 W6 74.82(4) . . ?
W2 Te11 W4 100.92(5) . . ?
W2 Te11 W4 71.91(4) . 3_877 ?
W4 Te11 W4 102.75(5) . 3_877 ?
W2 Te12 W1 89.90(4) . . ?
W2 Te12 I1 113.15(6) . . ?
W6 Te12 W1 111.07(5) . . ?
W6 Te12 W2 110.45(5) . . ?
W6 Te12 I1 115.01(5) . . ?
I1 Te12 W1 114.64(5) . . ?
I3A I2A I6A 96.52(19) . . ?
I4A I3A I2A 172.89(19) . . ?
I8A I6A I2A 172.1(3) . . ?
I5A I7A I11A 171.6(3) . . ?
I9A I10A I11A 170.6(2) . . ?
I10A I11A I7A 96.9(2) . . ?
I3B I2B I4B 108.0(9) . . ?
I6B I4B I2B 168.7(9) . . ?
I2B I3B I5B 93.9(8) . . ?
I3B I5B I7B 170.9(10) . . ?
I8B I6B I4B 167.8(7) . . ?
I5B I7B I9B 169.2(10) . . ?
I9B I8B I6B 97.0(6) . . ?
I8B I9B I7B 104.6(7) . . ?
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 3.0734(14) 3_777 ?
W1 W2 2.8219(10) 3_777 ?
W1 Te1 2.6803(13) . ?
W1 Te1 2.7458(15) 3_777 ?
W1 Te6 2.6604(15) . ?
W1 Te7 2.7622(14) . ?
W1 Te9 2.8591(13) 3_878 ?
W1 Te12 2.7676(14) . ?
W2 W3 2.7874(10) 3_877 ?
W2 Te1 2.7594(16) 3_777 ?
W2 Te2 2.6596(15) . ?
W2 Te6 2.7211(16) 3_777 ?
W2 Te10 2.8528(16) . ?
W2 Te11 2.7641(15) . ?
W2 Te12 2.7478(15) . ?
W3 W4 2.8361(11) . ?
W3 Te2 2.7492(16) 3_877 ?
W3 Te5 2.6997(16) . ?
W3 Te6 2.7259(15) 1_655 ?
W3 Te7 2.8329(15) 1_655 ?
W3 Te8 2.7905(15) 3_978 ?
W3 Te8 2.8190(15) . ?
W4 W5 2.8479(10) . ?
W4 Te2 2.7213(16) 3_877 ?
W4 Te3 2.6904(15) . ?
W4 Te5 2.7388(16) . ?
W4 Te10 2.8055(15) . ?
W4 Te11 2.8387(16) . ?
W4 Te11 2.8393(15) 3_877 ?
W5 W6 2.8572(11) . ?
W5 Te3 2.7292(16) . ?
W5 Te4 2.7022(16) 3_878 ?
W5 Te5 2.6953(15) . ?
W5 Te7 2.8304(15) 3_878 ?
W5 Te8 2.8419(15) 3_978 ?
W5 Te9 2.8035(14) . ?
W6 W6 2.8355(14) 3_878 ?
W6 Te3 2.6978(16) . ?
W6 Te4 2.7049(14) . ?
W6 Te4 2.7085(13) 3_878 ?
W6 Te9 2.8771(14) 3_878 ?
W6 Te10 2.8554(14) . ?
W6 Te12 2.7383(12) . ?
Te12 I1 2.7663(15) . ?
I2A I3A 3.111(8) . ?
I2A I6A 3.136(8) . ?
I3A I4A 2.846(7) . ?
I5A I7A 2.906(9) . ?
I6A I8A 2.875(7) . ?
I7A I11A 3.148(10) . ?
I9A I10A 2.863(8) . ?
I10A I11A 3.068(8) . ?
I2B I4B 3.10(2) . ?
I2B I3B 2.73(3) . ?
I4B I6B 3.01(2) . ?
I3B I5B 2.93(3) . ?
I5B I7B 3.09(2) . ?
I6B I8B 2.97(2) . ?
I7B I9B 3.09(2) . ?
I8B I9B 2.82(3) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.622(2)
2 0.378(2)
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
0.9946 0.0093 1.0062 -0.0369 -0.1061 0.0083
-0.9946 -0.0093 -1.0062 0.0369 0.1061 -0.0083
0.0021 -1.0004 -0.0007 -0.0306 0.0108 0.0013
-0.0021 1.0004 0.0007 0.0306 -0.0108 -0.0013
-1.0027 -0.0052 0.9978 0.0043 0.0039 0.0679
1.0027 0.0052 -0.9978 -0.0043 -0.0039 -0.0679
