##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
data_global
_audit_creation_method     'Jana2006 Version : 07/02/2020'
_journal_date_recd_electronic     2020-02-07
_journal_date_accepted     2020-04-10
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2020
_journal_volume     76
_journal_issue      6
_journal_page_first     530
_journal_page_last     540
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229620005094
_journal_coeditor_code     SK3745
_publ_contact_author_name     'Prof. Dr. Thomas Doert'
_publ_contact_author_address
;
Inorganic Chemistry
Technische Universitäat Dresden
Bergstrasse 66
Dresden 01069
Germany
;
_publ_contact_author_email     thomas.doert@tu-dresden.de
_publ_contact_author_fax     '+49 (351) 463-37287'
_publ_contact_author_phone     '+49 (351) 463-33864'
_publ_section_title
;
LaTe~1.82(1)~: modulated crystal structure and chemical bonding of a
chalcogen-deficient rare earth metal polytelluride
;
_publ_section_title_footnote
;
 Dedicated to Professor Stephen Lee on the occasion of his 65th birthday.
;
loop_
    _publ_author_name
    _publ_author_address
    'Hagen Poddig'
;
Inorganic Chemistry
Technische Universitäat Dresden
Bergstrasse 66
Dresden 01069
Germany
;
    'Kathi Finzel'
;
Theoretical Chemistry
Technische Universitäat Dresden
Bergstrasse 66
Dresden 01069
Germany
;
    'Thomas Doert'
;
Inorganic Chemistry
Technische Universitäat Dresden
Bergstrasse 66
Dresden 01069
Germany
;
_publ_section_synopsis
;
Small finite telluride anions are found as dominant species in the anionic
layers of modulated LaTe~1.82(1)~, corresponding to its semiconducting
properties.
;
data_I
_audit_creation_method     'SHELXL-2019/1'
_database_code_depnum_ccdc_archive     'CCDC 1996576,1982148'
_chemical_name_systematic     'Lanthanum telluride (1/1.8)'
_chemical_name_common     ?
_chemical_formula_moiety     'La Te1.81'
_chemical_formula_sum     'La Te1.81'
_chemical_formula_weight     370.50
_chemical_melting_point     ?
_chemical_absolute_configuration     ?
_space_group_crystal_system     tetragonal
_space_group_name_H-M_alt     'P 4/n m m:1'
_space_group_name_Hall     'P 4ab 2ab -1ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, -z'
    '-y+1/2, x+1/2, z'
    '-x, -y, z'
    'y+1/2, -x+1/2, z'
    'y, -x, -z'
    '-y, x, -z'
    'x+1/2, -y+1/2, -z'
    '-x+1/2, y+1/2, -z'
    'y, x, -z'
    '-y, -x, -z'
    'x+1/2, y+1/2, -z'
    '-x, y, z'
    'x, -y, z'
    '-y+1/2, -x+1/2, z'
    'y+1/2, x+1/2, z'
_cell_length_a     4.4996(5)
_cell_length_b     4.4996
_cell_length_c     9.1794(12)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     185.85(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     872
_cell_measurement_theta_min     4.44
_cell_measurement_theta_max     34.72
_cell_measurement_temperature     296.0(10)
_exptl_crystal_description     block
_exptl_crystal_colour     'metallic black'
_exptl_crystal_size_max     0.031
_exptl_crystal_size_mid     0.021
_exptl_crystal_size_min     0.016
_exptl_crystal_density_diffrn     6.621
_exptl_crystal_F_000     303
_exptl_absorpt_coefficient_mu     25.177
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_absorpt_correction_T_min     0.6405
_exptl_absorpt_correction_T_max     0.7476
_diffrn_ambient_temperature     296.0(10)
_diffrn_source     'sealed X-ray tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'profile data from CCD detector'
_diffrn_reflns_number     3402
_diffrn_reflns_av_R_equivalents     0.0460
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_theta_min     2.219
_diffrn_reflns_theta_max     38.476
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     15
_refine_special_details
;
Single-crystal X-ray diffraction was performed with the
four-circle diffractometer Kappa Apex2 (Bruker) equipped with a CCD-detector
using graphite-monochromated Mo-Kα radiation (λ= 0.71073 Å) at 296(1) K.
Data for the average structure was corrected for Lorentz and polarization
factors, and multi-scan absorption corrections was applied (Krause et
al., 2015). The structure was solved using the dual space approach of the
program package SHELXT (Sheldrick, 2015a). Structure refinement
was performed with the program package SHELXL against
F² including
anisotropic displacement parameters for all atoms (Sheldrick, 2015b).
Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015).
J. Appl. Cryst. 48, 3--10.
Sheldrick, G. M. (2015a). Acta Cryst. A71, 3--8.
Sheldrick, G. M. (2015b). Acta Cryst. C71, 3--8.
;
_reflns_number_total     351
_reflns_number_gt     289
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0378
_refine_ls_R_factor_gt     0.0244
_refine_ls_wR_factor_gt     0.0530
_refine_ls_wR_factor_ref     0.0571
_refine_ls_goodness_of_fit_ref     1.074
_refine_ls_restrained_S_all     1.074
_refine_ls_number_reflns     351
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     undef
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0248P)²+0.9467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     3.153
_refine_diff_density_min     -2.349
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015b)
;
_refine_ls_extinction_coef     0.0266(18)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'La' 'La' -0.2871 2.4523
                         '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'
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_cell_refinement
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2017)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
and DIAMOND (Brandenburg, 2019)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    La La1 0.000000 0.500000 0.27121(7) 0.01498(15) Uani d 1 . .
    Te Te1 0.000000 0.500000 0.63329(7) 0.01164(15) Uani d 1 . .
    Te Te2 0.000000 0.000000 0.000000 0.0408(4) Uani d 0.813(4) . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    La1 Te1 2_566 3.3002(3) ?
    La1 Te1 2_456 3.3002(3) ?
    La1 Te1 2_466 3.3002(3) ?
    La1 Te1 2_556 3.3002(3) ?
    La1 Te1 . 3.3237(10) ?
    La1 Te2 2_455 3.3555(6) ?
    La1 Te2 . 3.3555(5) ?
    La1 Te2 2 3.3555(6) ?
    La1 Te2 1_565 3.3555(5) ?
    Te2 Te2 2 3.18170(18) ?
    Te2 Te2 2_445 3.18170(18) ?
    Te2 Te2 2_455 3.18170(18) ?
    Te2 Te2 2_545 3.18170(18) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Te1 La1 Te1 2_566 2_456 149.19(3) ?
    Te1 La1 Te1 2_566 2_466 85.954(10) ?
    Te1 La1 Te1 2_456 2_466 85.954(10) ?
    Te1 La1 Te1 2_566 2_556 85.954(9) ?
    Te1 La1 Te1 2_456 2_556 85.954(10) ?
    Te1 La1 Te1 2_466 2_556 149.19(3) ?
    Te1 La1 Te1 2_566 . 74.597(15) ?
    Te1 La1 Te1 2_456 . 74.597(15) ?
    Te1 La1 Te1 2_466 . 74.597(15) ?
    Te1 La1 Te1 2_556 . 74.597(15) ?
    Te1 La1 Te2 2_566 2_455 130.854(14) ?
    Te1 La1 Te2 2_456 2_455 74.930(12) ?
    Te1 La1 Te2 2_466 2_455 74.930(12) ?
    Te1 La1 Te2 2_556 2_455 130.854(14) ?
    Te1 La1 Te2 . 2_455 137.896(9) ?
    Te1 La1 Te2 2_566 . 130.854(14) ?
    Te1 La1 Te2 2_456 . 74.930(11) ?
    Te1 La1 Te2 2_466 . 130.854(14) ?
    Te1 La1 Te2 2_556 . 74.930(11) ?
    Te1 La1 Te2 . . 137.896(8) ?
    Te2 La1 Te2 2_455 . 56.601(10) ?
    Te1 La1 Te2 2_566 2 74.930(12) ?
    Te1 La1 Te2 2_456 2 130.854(14) ?
    Te1 La1 Te2 2_466 2 130.854(14) ?
    Te1 La1 Te2 2_556 2 74.930(12) ?
    Te1 La1 Te2 . 2 137.896(9) ?
    Te2 La1 Te2 2_455 2 84.208(18) ?
    Te2 La1 Te2 . 2 56.601(10) ?
    Te1 La1 Te2 2_566 1_565 74.930(11) ?
    Te1 La1 Te2 2_456 1_565 130.854(14) ?
    Te1 La1 Te2 2_466 1_565 74.930(11) ?
    Te1 La1 Te2 2_556 1_565 130.854(14) ?
    Te1 La1 Te2 . 1_565 137.896(8) ?
    Te2 La1 Te2 2_455 1_565 56.601(10) ?
    Te2 La1 Te2 . 1_565 84.208(16) ?
    Te2 La1 Te2 2 1_565 56.601(10) ?
    La1 Te1 La1 2_566 2_456 149.19(3) ?
    La1 Te1 La1 2_566 2_466 85.954(10) ?
    La1 Te1 La1 2_456 2_466 85.954(9) ?
    La1 Te1 La1 2_566 2_556 85.954(9) ?
    La1 Te1 La1 2_456 2_556 85.954(10) ?
    La1 Te1 La1 2_466 2_556 149.19(3) ?
    La1 Te1 La1 2_566 . 105.404(15) ?
    La1 Te1 La1 2_456 . 105.403(15) ?
    La1 Te1 La1 2_466 . 105.404(15) ?
    La1 Te1 La1 2_556 . 105.404(15) ?
    Te2 Te2 Te2 2 2_445 180.0 ?
    Te2 Te2 Te2 2 2_455 90.000(6) ?
    Te2 Te2 Te2 2_445 2_455 90.000(6) ?
    Te2 Te2 Te2 2 2_545 90.000(6) ?
    Te2 Te2 Te2 2_445 2_545 90.000(6) ?
    Te2 Te2 Te2 2_455 2_545 180.0 ?
    Te2 Te2 La1 2 2_455 118.301(6) ?
    Te2 Te2 La1 2_445 2_455 61.699(6) ?
    Te2 Te2 La1 2_455 2_455 61.699(6) ?
    Te2 Te2 La1 2_545 2_455 118.301(6) ?
    Te2 Te2 La1 2 1_545 118.301(5) ?
    Te2 Te2 La1 2_445 1_545 61.699(5) ?
    Te2 Te2 La1 2_455 1_545 118.301(5) ?
    Te2 Te2 La1 2_545 1_545 61.699(5) ?
    La1 Te2 La1 2_455 1_545 123.398(10) ?
    Te2 Te2 La1 2 2 61.699(6) ?
    Te2 Te2 La1 2_445 2 118.301(6) ?
    Te2 Te2 La1 2_455 2 118.301(6) ?
    Te2 Te2 La1 2_545 2 61.699(6) ?
    La1 Te2 La1 2_455 2 84.208(17) ?
    La1 Te2 La1 1_545 2 123.398(10) ?
    Te2 Te2 La1 2 . 61.699(5) ?
    Te2 Te2 La1 2_445 . 118.301(5) ?
    Te2 Te2 La1 2_455 . 61.699(5) ?
    Te2 Te2 La1 2_545 . 118.301(5) ?
    La1 Te2 La1 2_455 . 123.399(10) ?
    La1 Te2 La1 1_545 . 84.208(16) ?
    La1 Te2 La1 2 . 123.398(10) ?
_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.
;
data_II
_chemical_name_systematic     ?
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'La Te1.811(4)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     370
_chemical_melting_point     ?
_chemical_compound_source     ?
_chemical_absolute_configuration     .
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P m m n'
loop_
    _space_group_symop_ssg_id
    _space_group_symop_ssg_operation_algebraic
    1 x1,x2,x3,x4,x5
    2 -x1,-x2,x3,x3-x4,x3-x5
    3 -x1+1/2,x2+1/2,-x3,-x3+x5,-x3+x4
    4 x1+1/2,-x2+1/2,-x3,-x5,-x4
    5 -x1+1/2,-x2+1/2,-x3,-x4,-x5
    6 x1+1/2,x2+1/2,-x3,-x3+x4,-x3+x5
    7 x1,-x2,x3,x3-x5,x3-x4
    8 -x1,x2,x3,x5,x4
_cell_length_a     4.4861(5)
_cell_length_b     4.5030(5)
_cell_length_c     9.1806(11)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     185.46(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     872
_cell_measurement_theta_min     4.44
_cell_measurement_theta_max     34.72
_cell_measurement_temperature     296.0(10)
_cell_special_details     ?
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
    ? ? ? ? ? ? ? ? ? ? ?
_cell_modulation_dimension     2
loop_
    _cell_wave_vector_seq_id
    _cell_wave_vector_x
    _cell_wave_vector_y
    _cell_wave_vector_z
    1 0.275080 0.309805 0.500000
    2 -0.275080 0.309805 0.500000
_exptl_crystal_description     block
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.0588
_exptl_crystal_size_mid     0.0472
_exptl_crystal_size_min     0.0094
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     6.6256
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     303
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    4 -1 30 0.0222
    2 3 -30 0.01969
    5 30 16 0.02079
    5 -30 1 0.01631
    30 8 12 0.01851
    -30 6 5 0.01511
_exptl_absorpt_coefficient_mu     25.199
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details     'Jana2006'
_exptl_absorpt_correction_T_min     0.3929
_exptl_absorpt_correction_T_max     0.4983
_exptl_special_details     ?
_diffrn_ambient_temperature     296.0(10)
_diffrn_source     'sealed X-ray tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_device     'κ-geometry diffractometer'
_diffrn_measurement_method     'profile data from CCD detector'
_diffrn_reflns_number     30619
_diffrn_reflns_av_R_equivalents     0.1563
_diffrn_reflns_av_unetI/netI     0.1934
_diffrn_reflns_theta_min     2.18
_diffrn_reflns_theta_max     38.36
_diffrn_reflns_theta_full     38.2
_diffrn_measured_fraction_theta_max     0.97
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     9
_diffrn_reflns_reduction_process     ?
_diffrn_reflns_limit_index_m_1_max     1
_diffrn_reflns_limit_index_m_1_min     -1
_diffrn_reflns_limit_index_m_2_max     1
_diffrn_reflns_limit_index_m_2_min     -1
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     1757
_reflns_number_gt     738
_reflns_threshold_expression     'I>3σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.1300
_refine_ls_R_factor_gt     0.0495
_refine_ls_wR_factor_gt     0.0872
_refine_ls_wR_factor_ref     0.1111
_refine_ls_goodness_of_fit_ref     1.26
_refine_ls_goodness_of_fit_gt     1.53
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_gt     ?
_refine_ls_number_reflns     1757
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_number_constraints     1
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(σ²(I)+0.0004I²)'
_refine_ls_shift/su_max     0.0451
_refine_ls_shift/su_mean     0.0099
_refine_diff_density_max     15.11
_refine_diff_density_min     -17.25
_refine_ls_extinction_method
;
B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
;
_refine_ls_extinction_coef      150E1(8)
_refine_ls_extinction_expression     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
_refine_ls_abs_structure_Rogers     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    La -0.2871 2.4523 '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'
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2017)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2017)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_computing_structure_refinement
;
JANA2006 (Petricek et al., 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and
DIAMOND (Brandenburg, 2019)
;
_computing_publication_material
;
JANA2006 (Petricek et al., 2014)
;
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_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_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_
    _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_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_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_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    La La1 0 0.5 0.27147(8) 0.01052(18) Uani d . 1 2 . .
    Te Te1 0 0.5 0.63322(8) 0.01043(19) Uani d . 1 2 . .
    Te Te2 0 0 0 0.0204(4) Uani d . 0.811(4) 2 . .
loop_
    _jana_atom_site_ADP_C_label
    _jana_atom_site_ADP_C_type_symbol
    _jana_atom_site_ADP_C_111
    _jana_atom_site_ADP_C_112
    _jana_atom_site_ADP_C_113
    _jana_atom_site_ADP_C_122
    _jana_atom_site_ADP_C_123
    _jana_atom_site_ADP_C_133
    _jana_atom_site_ADP_C_222
    _jana_atom_site_ADP_C_223
    _jana_atom_site_ADP_C_233
    _jana_atom_site_ADP_C_333
    ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _jana_atom_site_ADP_D_label
    _jana_atom_site_ADP_D_type_symbol
    _jana_atom_site_ADP_D_1111
    _jana_atom_site_ADP_D_1112
    _jana_atom_site_ADP_D_1113
    _jana_atom_site_ADP_D_1122
    _jana_atom_site_ADP_D_1123
    _jana_atom_site_ADP_D_1133
    _jana_atom_site_ADP_D_1222
    _jana_atom_site_ADP_D_1223
    _jana_atom_site_ADP_D_1233
    _jana_atom_site_ADP_D_1333
    _jana_atom_site_ADP_D_2222
    _jana_atom_site_ADP_D_2223
    _jana_atom_site_ADP_D_2233
    _jana_atom_site_ADP_D_2333
    _jana_atom_site_ADP_D_3333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _jana_atom_site_ADP_E_label
    _jana_atom_site_ADP_E_type_symbol
    _jana_atom_site_ADP_E_11111
    _jana_atom_site_ADP_E_11112
    _jana_atom_site_ADP_E_11113
    _jana_atom_site_ADP_E_11122
    _jana_atom_site_ADP_E_11123
    _jana_atom_site_ADP_E_11133
    _jana_atom_site_ADP_E_11222
    _jana_atom_site_ADP_E_11223
    _jana_atom_site_ADP_E_11233
    _jana_atom_site_ADP_E_11333
    _jana_atom_site_ADP_E_12222
    _jana_atom_site_ADP_E_12223
    _jana_atom_site_ADP_E_12233
    _jana_atom_site_ADP_E_12333
    _jana_atom_site_ADP_E_13333
    _jana_atom_site_ADP_E_22222
    _jana_atom_site_ADP_E_22223
    _jana_atom_site_ADP_E_22233
    _jana_atom_site_ADP_E_22333
    _jana_atom_site_ADP_E_23333
    _jana_atom_site_ADP_E_33333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _jana_atom_site_ADP_F_label
    _jana_atom_site_ADP_F_type_symbol
    _jana_atom_site_ADP_F_111111
    _jana_atom_site_ADP_F_111112
    _jana_atom_site_ADP_F_111113
    _jana_atom_site_ADP_F_111122
    _jana_atom_site_ADP_F_111123
    _jana_atom_site_ADP_F_111133
    _jana_atom_site_ADP_F_111222
    _jana_atom_site_ADP_F_111223
    _jana_atom_site_ADP_F_111233
    _jana_atom_site_ADP_F_111333
    _jana_atom_site_ADP_F_112222
    _jana_atom_site_ADP_F_112223
    _jana_atom_site_ADP_F_112233
    _jana_atom_site_ADP_F_112333
    _jana_atom_site_ADP_F_113333
    _jana_atom_site_ADP_F_122222
    _jana_atom_site_ADP_F_122223
    _jana_atom_site_ADP_F_122233
    _jana_atom_site_ADP_F_122333
    _jana_atom_site_ADP_F_123333
    _jana_atom_site_ADP_F_133333
    _jana_atom_site_ADP_F_222222
    _jana_atom_site_ADP_F_222223
    _jana_atom_site_ADP_F_222233
    _jana_atom_site_ADP_F_222333
    _jana_atom_site_ADP_F_223333
    _jana_atom_site_ADP_F_233333
    _jana_atom_site_ADP_F_333333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _atom_site_Fourier_wave_vector_seq_id
    _jana_atom_site_Fourier_wave_vector_q1_coeff
    1 1
    2 0
loop_
    _jana_atom_site_crenel_ortho_func_id
    _jana_atom_site_crenel_ortho_func_c
    _jana_atom_site_crenel_ortho_func_w
    _jana_atom_site_crenel_ortho_func_eps
    ? ? ? ?
loop_
    _jana_atom_site_occ_Fourier_absolute_site_label
    _jana_atom_site_occ_Fourier_absolute
    Te2 0.811(4)
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
    La1 x 1 0.00394(18) -0.00344(15)
    La1 y 1 0.00325(19) -0.00284(16)
    La1 z 1 0.00809(6) 0.00926(7)
    La1 x 2 -0.00394(18) 0.00344(15)
    La1 y 2 0.00325(19) -0.00284(16)
    La1 z 2 0.00809(6) 0.00926(7)
    Te1 x 1 -0.0012(2) -0.00053(10)
    Te1 y 1 -0.0006(2) -0.00026(10)
    Te1 z 1 -0.00307(4) 0.00691(10)
    Te1 x 2 0.0012(2) 0.00053(10)
    Te1 y 2 -0.0006(2) -0.00026(10)
    Te1 z 2 -0.00307(4) 0.00691(10)
    Te2 x 1 0 -0.0364(4)
    Te2 y 1 0 -0.0385(4)
    Te2 z 1 -0.00026(14) 0
    Te2 x 2 0 0.0364(4)
    Te2 y 2 0 -0.0385(4)
    Te2 z 2 -0.00026(14) 0
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
    Te2 1 -0.262(3) 0
    Te2 2 -0.262(3) 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
    ? ? ? ? ?
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_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_
    _jana_atom_site_displace_Legendre_atom_site_labe
    _jana_atom_site_displace_Legendre_axis
    _jana_atom_site_displace_Legendre_param_order
    _jana_atom_site_displace_Legendre_param_coeff
    ? ? ? ?
loop_
    _jana_atom_site_displace_crenel_ortho_atom_site_
    _jana_atom_site_displace_crenel_ortho_axis
    _jana_atom_site_displace_crenel_ortho_id
    _jana_atom_site_displace_crenel_ortho_param_orde
    _jana_atom_site_displace_crenel_ortho_param_coef
    ? ? ? ? ?
loop_
    _jana_atom_site_U_Legendre_atom_site_label
    _jana_atom_site_U_Legendre_tens_elem
    _jana_atom_site_U_Legendre_param_order
    _jana_atom_site_U_Legendre_param_coeff
    ? ? ? ?
loop_
    _jana_atom_site_U_crenel_ortho_atom_site_label
    _jana_atom_site_U_crenel_ortho_tens_elem
    _jana_atom_site_U_crenel_ortho_id
    _jana_atom_site_U_crenel_ortho_param_order
    _jana_atom_site_U_crenel_ortho_param_coeff
    ? ? ? ? ?
loop_
    _jana_atom_site_ADP_C_Fourier_atom_site_label
    _jana_atom_site_ADP_C_Fourier_tens_elem
    _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id
    _jana_atom_site_ADP_C_Fourier_param_cos
    _jana_atom_site_ADP_C_Fourier_param_sin
    ? ? ? ? ?
loop_
    _jana_atom_site_ADP_D_Fourier_atom_site_label
    _jana_atom_site_ADP_D_Fourier_tens_elem
    _jana_atom_site_ADP_D_Fourier_wave_vector_seq_id
    _jana_atom_site_ADP_D_Fourier_param_cos
    _jana_atom_site_ADP_D_Fourier_param_sin
    ? ? ? ? ?
loop_
    _jana_atom_site_ADP_E_Fourier_atom_site_label
    _jana_atom_site_ADP_E_Fourier_tens_elem
    _jana_atom_site_ADP_E_Fourier_wave_vector_seq_id
    _jana_atom_site_ADP_E_Fourier_param_cos
    _jana_atom_site_ADP_E_Fourier_param_sin
    ? ? ? ? ?
loop_
    _jana_atom_site_ADP_F_Fourier_atom_site_label
    _jana_atom_site_ADP_F_Fourier_tens_elem
    _jana_atom_site_ADP_F_Fourier_wave_vector_seq_id
    _jana_atom_site_ADP_F_Fourier_param_cos
    _jana_atom_site_ADP_F_Fourier_param_sin
    ? ? ? ? ?
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
    ? ? ? ? ? ?
loop_
    _atom_site_occ_special_func_atom_site_label
    _atom_site_occ_special_func_crenel_c
    _atom_site_occ_special_func_crenel_w
    ? ? ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_publ_flag
    _geom_bond_distance_max
    _geom_bond_distance_min
    _geom_bond_distance_av
    _geom_bond_site_ssg_symmetry_1
    _geom_bond_site_ssg_symmetry_2
    La1 Te1 ? 3.408(2) 3.234(2) 3.319(2) . .
    La1 Te1 ? 3.353(3) 3.245(3) 3.296(3) . 3_44655
    La1 Te1 ? 3.354(3) 3.245(3) 3.297(3) . 3_45655
    La1 Te1 ? 3.353(3) 3.245(3) 3.296(3) . 3_54655
    La1 Te1 ? 3.354(3) 3.245(3) 3.297(3) . 3_55655
    La1 Te2 ? 3.475(3) 3.253(3) 3.371(2) . .
    La1 Te2 ? 3.475(3) 3.253(3) 3.363(2) . 1_56555
    La1 Te2 ? 3.463(4) 3.248(4) 3.361(3) . 3_45555
    La1 Te2 ? 3.463(4) 3.248(4) 3.361(3) . 3_55555
    Te2 Te2 ? 3.558(5) 2.799(5) 3.167(3) . 3_44555
    Te2 Te2 ? 3.558(5) 2.799(5) 3.167(3) . 3_45555
    Te2 Te2 ? 3.558(5) 2.799(5) 3.167(3) . 3_54555
    Te2 Te2 ? 3.558(5) 2.799(5) 3.167(3) . 3_55555
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_publ_flag
    _geom_angle_max
    _geom_angle_min
    _geom_angle_av
    _geom_angle_site_ssg_symmetry_1
    _geom_angle_site_ssg_symmetry_2
    _geom_angle_site_ssg_symmetry_3
    Te1 La1 Te1 ? 77.67(5) 71.62(5) 74.66(5) . . 3_44655
    Te1 La1 Te1 ? 77.66(5) 71.63(5) 74.73(5) . . 3_45655
    Te1 La1 Te1 ? 77.67(5) 71.62(5) 74.66(5) . . 3_54655
    Te1 La1 Te1 ? 77.66(5) 71.63(5) 74.73(5) . . 3_55655
    Te1 La1 Te2 ? 144.29(8) 131.71(7) 138.00(7) . . .
    Te1 La1 Te2 ? 144.25(8) 131.70(7) 138.09(7) . . 1_56555
    Te1 La1 Te2 ? 143.81(7) 132.30(6) 138.12(7) . . 3_45555
    Te1 La1 Te2 ? 143.81(7) 132.30(6) 138.12(7) . . 3_55555
    Te1 La1 Te1 ? 87.67(5) 84.52(5) 86.19(5) 3_44655 . 3_45655
    Te1 La1 Te1 ? 87.09(5) 84.22(5) 85.78(5) 3_44655 . 3_54655
    Te1 La1 Te1 ? 155.11(7) 143.50(6) 149.39(6) 3_44655 . 3_55655
    Te1 La1 Te2 ? 77.30(7) 72.45(7) 74.94(7) 3_44655 . .
    Te1 La1 Te2 ? 136.53(8) 125.30(8) 130.63(8) 3_44655 . 1_56555
    Te1 La1 Te2 ? 77.50(7) 72.70(7) 75.07(7) 3_44655 . 3_45555
    Te1 La1 Te2 ? 136.45(8) 125.13(8) 130.42(8) 3_44655 . 3_55555
    Te1 La1 Te1 ? 155.11(7) 143.50(6) 149.39(6) 3_45655 . 3_54655
    Te1 La1 Te1 ? 87.08(5) 84.22(5) 85.78(5) 3_45655 . 3_55655
    Te1 La1 Te2 ? 136.51(8) 125.33(8) 130.63(8) 3_45655 . .
    Te1 La1 Te2 ? 77.29(7) 72.45(7) 74.95(7) 3_45655 . 1_56555
    Te1 La1 Te2 ? 77.51(7) 72.70(7) 75.16(7) 3_45655 . 3_45555
    Te1 La1 Te2 ? 136.47(8) 125.09(8) 130.54(8) 3_45655 . 3_55555
    Te1 La1 Te1 ? 87.67(5) 84.52(5) 86.19(5) 3_54655 . 3_55655
    Te1 La1 Te2 ? 77.30(7) 72.45(7) 74.94(7) 3_54655 . .
    Te1 La1 Te2 ? 136.53(8) 125.30(8) 130.63(8) 3_54655 . 1_56555
    Te1 La1 Te2 ? 136.45(8) 125.13(8) 130.42(8) 3_54655 . 3_45555
    Te1 La1 Te2 ? 77.50(7) 72.70(7) 75.07(7) 3_54655 . 3_55555
    Te1 La1 Te2 ? 136.51(8) 125.33(8) 130.63(8) 3_55655 . .
    Te1 La1 Te2 ? 77.29(7) 72.45(7) 74.95(7) 3_55655 . 1_56555
    Te1 La1 Te2 ? 136.47(8) 125.09(8) 130.54(8) 3_55655 . 3_45555
    Te1 La1 Te2 ? 77.51(7) 72.70(7) 75.16(7) 3_55655 . 3_55555
    Te2 La1 Te2 ? 96.54(6) 71.67(7) 83.88(7) . . 1_56555
    Te2 La1 Te2 ? 64.86(7) 48.42(7) 56.18(7) . . 3_45555
    Te2 La1 Te2 ? 64.86(7) 48.42(7) 56.18(7) . . 3_55555
    Te2 La1 Te2 ? 64.83(7) 48.45(7) 56.28(7) 1_56555 . 3_45555
    Te2 La1 Te2 ? 64.83(7) 48.45(7) 56.28(7) 1_56555 . 3_55555
    Te2 La1 Te2 ? 95.33(6) 72.62(6) 83.69(6) 3_45555 . 3_55555
    La1 Te1 La1 ? 108.25(5) 102.47(5) 105.41(6) . . 3_44655
    La1 Te1 La1 ? 108.24(5) 102.48(5) 105.30(6) . . 3_45655
    La1 Te1 La1 ? 108.25(5) 102.47(5) 105.41(6) . . 3_54655
    La1 Te1 La1 ? 108.24(5) 102.48(5) 105.30(6) . . 3_55655
    La1 Te1 La1 ? 86.71(5) 85.55(5) 86.21(5) 3_44655 . 3_45655
    La1 Te1 La1 ? 86.27(5) 85.18(5) 85.79(5) 3_44655 . 3_54655
    La1 Te1 La1 ? 154.25(7) 144.20(7) 149.29(6) 3_44655 . 3_55655
    La1 Te1 La1 ? 154.25(7) 144.20(7) 149.29(6) 3_45655 . 3_54655
    La1 Te1 La1 ? 86.27(5) 85.18(5) 85.80(5) 3_45655 . 3_55655
    La1 Te1 La1 ? 86.71(5) 85.55(5) 86.21(5) 3_54655 . 3_55655
    La1 Te2 La1 ? 88.10(7) 80.45(7) 83.87(5) 1_54555 . .
    La1 Te2 La1 ? 132.12(6) 114.57(9) 123.37(7) 1_54555 . 3_44555
    La1 Te2 La1 ? 132.12(6) 114.57(9) 123.37(7) 1_54555 . 3_54555
    La1 Te2 Te2 ? 66.19(6) 57.09(5) 61.76(6) 1_54555 . 3_44555
    La1 Te2 Te2 ? 122.96(7) 113.84(6) 118.22(7) 1_54555 . 3_45555
    La1 Te2 Te2 ? 66.19(6) 57.09(5) 61.76(6) 1_54555 . 3_54555
    La1 Te2 Te2 ? 122.96(7) 113.84(6) 118.22(7) 1_54555 . 3_55555
    La1 Te2 La1 ? 132.12(6) 114.57(9) 123.37(7) . . 3_44555
    La1 Te2 La1 ? 132.12(6) 114.57(9) 123.37(7) . . 3_54555
    La1 Te2 Te2 ? 122.96(7) 113.84(6) 118.22(7) . . 3_44555
    La1 Te2 Te2 ? 66.19(6) 57.09(5) 61.76(6) . . 3_45555
    La1 Te2 Te2 ? 122.96(7) 113.84(6) 118.22(7) . . 3_54555
    La1 Te2 Te2 ? 66.19(6) 57.09(5) 61.76(6) . . 3_55555
    La1 Te2 La1 ? 88.22(7) 79.93(7) 83.64(5) 3_44555 . 3_54555
    La1 Te2 Te2 ? 66.24(7) 57.32(6) 61.92(6) 3_44555 . 3_44555
    La1 Te2 Te2 ? 66.24(7) 57.32(6) 61.92(6) 3_44555 . 3_45555
    La1 Te2 Te2 ? 122.75(8) 113.58(9) 118.09(7) 3_44555 . 3_54555
    La1 Te2 Te2 ? 122.75(8) 113.58(9) 118.09(7) 3_44555 . 3_55555
    La1 Te2 Te2 ? 122.75(8) 113.58(9) 118.09(7) 3_54555 . 3_44555
    La1 Te2 Te2 ? 122.75(8) 113.58(9) 118.09(7) 3_54555 . 3_45555
    La1 Te2 Te2 ? 66.24(7) 57.32(6) 61.92(6) 3_54555 . 3_54555
    La1 Te2 Te2 ? 66.24(7) 57.32(6) 61.92(6) 3_54555 . 3_55555
    Te2 Te2 Te2 ? 91.31(7) 88.89(9) 90.14(9) 3_44555 . 3_45555
    Te2 Te2 Te2 ? 91.14(8) 88.67(7) 89.86(9) 3_44555 . 3_54555
    Te2 Te2 Te2 ? 180 179.54(9) 179.76(9) 3_44555 . 3_55555
    Te2 Te2 Te2 ? 180 179.54(9) 179.76(9) 3_45555 . 3_54555
    Te2 Te2 Te2 ? 91.14(8) 88.67(7) 89.86(9) 3_45555 . 3_55555
    Te2 Te2 Te2 ? 91.31(7) 88.89(9) 90.14(9) 3_54555 . 3_55555
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_max
    _geom_torsion_min
    _geom_torsion_av
    _geom_torsion_site_ssg_symmetry_1
    _geom_torsion_site_ssg_symmetry_2
    _geom_torsion_site_ssg_symmetry_3
    _geom_torsion_site_ssg_symmetry_4
    ? ? ? ? ? ? ? ? ? ? ?
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
    ? ? ? ? ? ? ? ? ? ? ?
