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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_comp1012989034 loop_ _publ_author_name _publ_author_address 'Ren, Y.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; 'Meetsma, A.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; 'Petricek, V.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands Institute of Physics Czech Academy of Sciences Cukrovarnicka 10 162 00 Praha 6 Czech Republic ; 'van Smaalen, S.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; 'Wiegers, G.A.' ;Chemical Physics Materials Science Center University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands ; _publ_section_title ;(3+2)-dimensional superspace approach to the structure of the incommensurate intergrowth compound: (SbS)~1.15~TiS~2~ ; _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 51 _journal_year 1995 _journal_page_first 275 _journal_page_last 287 _journal_paper_doi https://doi.org/10.1107/S0108768194014035 _publ_contact_author_name ? _publ_contact_author_address ? _chemical_formula_sum 'Sb1.15 S3.15 Ti1' _cell_length_a 3.403(1) _cell_length_b 5.911(1) _cell_length_c 11.3851(1) _cell_angle_alpha 84.39(1) _cell_angle_beta 82.817(8) _cell_angle_gamma 90.01(1) _cell_volume ? _space_group_crystal_system triclinic _space_group_ssg_name 'C -1 (\a1,\b1,\g1;\a2,\b2,\g2)' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x1,-x2,-x3,-x4,-x5 3 x1+1/2,x2+1/2,x3,x4+1/2,x5 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2,-x5 _exptl_crystal_type_of_structure comp _cell_subsystems_number 2 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.576(1) -0.105(2) 0.102(2) 2 0.471(1) 0.732(2) 0.085(2) loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_1_5 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_2_5 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_3_5 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 _cell_subsystem_matrix_W_4_5 _cell_subsystem_matrix_W_5_1 _cell_subsystem_matrix_W_5_2 _cell_subsystem_matrix_W_5_3 _cell_subsystem_matrix_W_5_4 _cell_subsystem_matrix_W_5_5 1 TiS2 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 2 SbS 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 _diffrn_source x-ray _diffrn_reflns_number 8350 _diffrn_reflns_av_R_equivalents 0.037 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt All 'All reflections' 2483 0.062 Main 'Main reflections' 1462 0.050 TiS2 'Reflections of subsystem 1' 802 0.046 SbS 'Reflections of subsystem 2' 526 0.057 Common'Common reflcetions' 134 0.042 M2=1 'First-order satellites of SbS subsystem' 804 0.078 M2=3 'Third-order satellites of SbS subsystem' 217 0.173 loop_ _atom_type_symbol Sb S Ti loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type Ti(1) Ti 1 1 0 0 0 Uani S(1) S 1 1 0.4463(2) -0.1905(1) 0.12715(6) Uani Sb(2) Sb 2 0.5 0.2339(4) -0.0236(4) 0.6223(2) Uani S(2) S 2 0.5 0.2612(15) -0.0175(10) 0.598(5) Uani loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ti(1) 0.011(3) 0.0071(3) 0.0183(4) -0.0003(2) -0.002(3) -0.0018(2) S(1) 0.0098(3) 0.0054(2) 0.0148(3) -0.0004(2) -0.0018(3) -0.0017(2) Sb(2) 0.0341(9) 0.0171(7) 0.0174(4) 0.0041(6) -0.0020(5) -0.0009(5) S(2) 0.0077(29) 0.0141(16) 0.0139(12) -0.0001(16) -0.0025(16) -0.0020(13) 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 0.576 -0.105 0.102 2 0.471 0.732 0.085 3 0.942 1.464 0.170 4 1.413 2.196 0.255 5 1.884 2.928 0.340 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Sbo2 Sb(2) 2 Sbo4 Sb(2) 4 So2 S(2) 2 So4 S(2) 4 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Sbo2 0.575(4) 0.121(3) Sbo4 0.097(3) 0.064(3) So2 -0.587(4) -0.0247(6) So4 -0.115(3) -0.0101(4) 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 Sbx1 Sb(2) x 1 Sbx2 Sb(2) x 2 Sbx3 Sb(2) x 3 Sbx4 Sb(2) x 4 Sbx5 Sb(2) x 5 Sby1 Sb(2) y 1 Sby2 Sb(2) y 2 Sby3 Sb(2) y 3 Sby4 Sb(2) y 4 Sby5 Sb(2) y 5 Sbz1 Sb(2) z 1 Sbz2 Sb(2) z 2 Sbz3 Sb(2) z 3 Sbz4 Sb(2) z 4 Sbz5 Sb(2) z 5 Sx1 S(2) x 1 Sx2 S(2) x 2 Sx3 S(2) x 3 Sx4 S(2) x 4 Sx5 S(2) x 5 Sy1 S(2) y 1 Sy2 S(2) y 2 Sy3 S(2) y 3 Sy4 S(2) y 4 Sy5 S(2) y 5 Sz1 S(2) z 1 Sz2 S(2) z 2 Sz3 S(2) z 3 Sz4 S(2) z 4 Sz5 S(2) z 5 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Sbx1 -0.003(1) -0.004(1) Sbx2 0 0.0030(5) Sbx3 0 -0.013(2) Sbx4 0.016(2) -0.0015(5) Sbx5 0 0.020(3) Sby1 0.0024(3) 0.0020(3) Sby2 0 0.0071(5) Sby3 0 0.012(2) Sby4 -0.022(2) 0.0030(3) Sby5 0 -0.026(2) Sbz1 -0.0004(2) -0.0011(2) Sbz2 0 -0.0022(2) Sbz3 0 0.0050(7) Sbz4 -0.000(1) -0.0002(3) Sbz5 0 -0.003(2) Sx1 0.007(5) 0.008(5) Sx2 0 0.053(1) Sx3 0 0.074(5) Sx4 0.110(6) -0.005(2) Sx5 0 -0.066(4) Sy1 0.010(2) 0.002(2) Sy2 0 0.0497(8) Sy3 0 0.001(3) Sy4 0.001(4) -0.004(1) Sy5 0 -0.000(4) Sz1 -0.000(1) 0.002(1) Sz2 0 -0.0004(5) Sz3 0 -0.002(2) Sz4 0.006(2) -0.0019(9) Sz5 0 -0.006(2)