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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_mod1007986593 loop_ _publ_author_name 'van der Lee, A.' 'Evain, M.' 'Monconduit, L.' 'Brec, R.' 'Rouxel, J.' 'Petricek, V.' _publ_section_title ;The Interface-Modulated Structure of TaSi~0.360~Te~2~ ; _journal_name_full 'Acta Crystallographica Section B' _journal_volume 50 _journal_year 1994 _journal_page_first 119 _journal_page_last 128 _journal_paper_doi https://doi.org/10.1107/S0108768193011644 _publ_contact_author_name ? _publ_contact_author_email ? _exptl_crystal_type_of_structure mod _diffrn_ambient_temperature 295 _diffrn_source x-ray _diffrn_reflns_satellite_order_max 2 _chemical_formula_structural 'Ta Si0.306 Te2' _chemical_formula_sum 'Si0.306 Ta Te' _cell_length_a 6.329(3) _cell_length_b 14.031(3) _cell_length_c 3.8258(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 339.72 _cell_formula_units_Z 4 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 0.3602(8) _space_group_crystal_system orthorhombic _space_group_ssg_name_IT 'Pnma(0 0 \g)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1+1/2,-x2,x3+1/2,x4+1/2 3 -x1,x2+1/2,-x3,-x4 4 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 5 -x1,-x2,-x3,-x4 6 x1+1/2,x2,-x3+1/2,-x4+1/2 7 x1,-x2+1/2,x3,x4 8 -x1+1/2,x2+1/2,x3+1/2,x4+1/2 _reflns_number_gt 1907 _refine_ls_R_factor_gt 0.099 _refine_ls_wR_factor_gt 0.110 _refine_special_details 'Model II (crenel modulations for occupation)' loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 521 0.066 0.077 Sat1 '1st-order satellites' 831 0.091 0.099 Sat2 '2nd-order satellites' 555 0.179 0.192 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type Ta(1) 0.617(2) 0.3208(2) 0.25 -0.0390(4) Uani Ta(2) 0.383(2) 0.037(4) 0.25 -0.001(4) Uani Si 0.31(3) 0.44(1) 0.25 0.32(2) Uani Te 1 0.1670(2) 0.11676(8) 0.4771(3) Uani loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0 0 0.3602 2 0 0 0.7204 3 0 0 1.0806 4 0 0 1.4408 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ta1x1 Ta(1) x 1 Ta1x2 Ta(1) x 2 Ta1x3 Ta(1) x 3 Ta1z1 Ta(1) z 1 Ta1z2 Ta(1) z 2 Ta1z3 Ta(1) z 3 Ta2x1 Ta(2) x 1 Ta2x2 Ta(2) x 2 Ta2x3 Ta(2) x 3 Ta2z1 Ta(2) z 1 Ta2z2 Ta(2) z 2 Ta2z3 Ta(2) z 3 Six1 Si x 1 Siz1 Si z 1 Tex1 Te x 1 Tex2 Te x 2 Tex3 Te x 3 Tex4 Te x 4 Tey1 Te y 1 Tey2 Te y 2 Tey3 Te y 3 Tey4 Te y 4 Tez1 Te z 1 Tez2 Te z 2 Tez3 Te z 3 Tez4 Te z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Ta1x1 -0.0130(4) 0 Ta1x2 -0.0075(5) 0 Ta1x3 -0.0013(8) 0 Ta1z1 -0.0600(6) 0 Ta1z2 -0.019(1) 0 Ta1z3 0.008(1) 0 Ta2x1 0.013(8) 0.0 Ta2x2 0.012(6) 0.0 Ta2x3 0.007(3) 0.0 Ta2z1 0.122(8) 0.0 Ta2z2 0.064(6) 0.0 Ta2z3 0.033(4) 0.0 Six1 0.02(1) 0.0 Siz1 0.06(3) 0.0 Tex1 0.0187(3) 0.0261(3) Tex2 -0.0086(3) 0.0178(3) Tex3 0.0076(5) 0.0005(7) Tex4 0.002(1) -0.0034(9) Tey1 -0.0022(2) 0.0013(2) Tey2 0.0021(2) 0.0006(2) Tey3 -0.0002(3) 0.0001(4) Tey4 -0.0019(7) 0.0005(8) Tez1 -0.0189(5) 0.0073(5) Tez2 0.0200(6) 0.0027(7) Tez3 -0.03(1) 0.005(1) Tez4 0.008(2) -0.013(2) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ta1o1 Ta(1) 1 Ta1o2 Ta(1) 2 Ta2o1 Ta(2) 1 Ta2o2 Ta(2) 2 Sio1 Si 1 Sio2 Si 2 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ta(1) 0.829(1) 0.634(2) Ta(2) 0.329(2) 0.366(1) Si 0.47(1) 0.38(2)