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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_comp1015862270 loop_ _publ_author_name _publ_author_address 'Onoda, Mitsuko' ;National Institute for Research in Inorganic Materials 1-1 Namiki Tsukuba Ibaraki 305 Japan ; 'Saeki, Masanobu' ;National Institute for Research in Inorganic Materials 1-1 Namiki Tsukuba Ibaraki 305 Japan ; 'Yamamoto, Akiji' ;National Institute for Research in Inorganic Materials 1-1 Namiki Tsukuba Ibaraki 305 Japan ; 'Kato, Katsuo' ;National Institute for Research in Inorganic Materials 1-1 Namiki Tsukuba Ibaraki 305 Japan ; _publ_section_title 'Structure refinement of the incommensurate composite crystal Sr~1.145~TiS~3~ through the Rietveld analysis process' _journal_name_full 'Acta Crystallographica Section B' _journal_volume 49 _journal_year 1993 _journal_page_first 929 _journal_page_last 936 _journal_paper_doi https://doi.org/10.1107/S0108768193005324 _publ_contact_author_name ? _publ_contact_author_email ? _chemical_formula_sum 'Sr1.145 Ti S3' _chemical_formula_weight 244.42 _exptl_crystal_density_diffrn 3.548 _exptl_crystal_type_of_structure comp _diffrn_ambient_temperature ? _diffrn_source x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54186 _diffrn_measurement_device_type 'Philips PWl800-type diffractometer' _diffrn_reflns_satellite_order_max 6 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 50.0 _cell_length_a 11.5108(2) _cell_length_b 11.5108(2) _cell_length_c 2.99094(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 343.19 _cell_formula_units_Z 3 _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 0.57227(2) _cell_subsystems_number 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_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _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_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 TiS3 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 Sr 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _space_group_crystal_system hexagonal _space_group_ssg_name R-3m(00\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 x2,x1,-x3,-x4+1/2 5 x1-x2,-x2,-x3,-x4+1/2 6 -x1,-x1+x2,-x3,-x4+1/2 7 -x1,-x2,-x3,-x4 8 x2,-x1+x2,-x3,-x4 9 x1-x2,x1,-x3,-x4 10 -x2,-x1,x3,x4+1/2 11 -x1+x2,x2,x3,x4+1/2 12 x1,x1-x2,x3,4+1/2 13 x1+2/3,x2+1/3,x3+1/3,x4 14 -x2+2/3,x1-x2+1/3,x3+1/3,x4 15 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 16 x2+2/3,x1+1/3,-x3+1/3,-x4+1/2 17 x1-x2+2/3,-x2+1/3,-x3+1/3,-x4+1/2 18 -x1+2/3,-x1+x2+1/3,-x3+1/3,-x4+1/2 19 -x1+2/3,-x2+1/3,-x3+1/3,-x4 20 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 21 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 22 -x2+2/3,-x1+1/3,x3+1/3,x4+1/2 23 -x1+x2+2/3,x2+1/3,x3+1/3,x4+1/2 24 x1+2/3,x1-x2+1/3,x3+1/3,x4+1/2 25 x1+1/3,x2+2/3,x3+2/3,x4 26 -x2+1/3,x1-x2+2/3,x3+2/3,x4 27 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 28 x2+1/3,x1+2/3,-x3+2/3,-x4+1/2 29 x1-x2+1/3,-x2+2/3,-x3+2/3,-x4+1/2 30 -x1+1/3,-x1+x2+2/3,-x3+2/3,-x4+1/2 31 -x1+1/3,-x2+2/3,-x3+2/3,-x4 32 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 33 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 34 -x2+1/3,-x1+2/3,x3+2/3,x4+1/2 35 -x1+x2+1/3,x2+2/3,x3+2/3,x4+1/2 36 x1+1/3,x1-x2+2/3,x3+2/3,x4+1/2 _pd_proc_ls_prof_wR_factor 0.104 _refine_special_details ;WARNING: The published isotropic thermal displacement parameters have been converted to U,s. ; loop_ _atom_type_symbol Ti S Sr loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Ti Ti 1 1 3 0.0 0.0 0.0 0.017(2) Uiso S S 1 1 18 0.1611(13) 0.080(7) 0.527(10) 0.018(3) Uiso Sr Sr 2 1 36 0.33333 0.0 -0.018(8) 0.031(2) Uiso 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 0.57227 2 0 0 1.14454 3 0 0 1.71681 4 0 0 2.28908 5 0 0 2.86135 6 0 0 3.43362 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 Tiz2 Ti z 2 Tiz4 Ti z 4 Tyz6 Ti z 6 Sy1 S y 1 Sx2 S x 2 Sy2 S y 2 Sz2 S z 2 Sy3 S y 3 Sx4 S x 4 Sy4 S y 4 Sz4 S z 4 Sy5 S y 5 Sx6 S x 6 Sy6 S y 6 Syz6 S z 6 Srx1 Sr x 1 Sry1 Sr y 1 Srx2 Sr x 2 Sry2 Sr y 2 Srz3 Sr z 3 Srx4 Sr x 4 Sry4 Sr y 4 Srx5 Sr x 5 Sry5 Sr y 5 Srz6 Sr z 6 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Tiz2 0.058(6) 0.042(12) Tiz4 -0.016(10) 0.013(10) Tyz6 -0.018(11) 0.009(10) Sy1 -0.066(4) 0.100(4) Sx2 0.008(3) 0.0197(19) Sy2 0.0041(15) 0.0099(9) Sz2 -0.047(6) -0.037(9) Sy3 0.040(2) -0.009(5) Sx4 -0.004(3) -0.015(2) Sy4 -0.0021(17) -0.0074(11) Sz4 -0.002(8) 0.000(5) Sy5 -0.026(4) -0.017(6) Sx6 0.003(3) 0.015(2) Sy6 0.001(2) 0.0073(12) Syz6 0.027(8) 0.002(10) Srx1 -0.007(2) 0.0241(6) Sry1 -0.0243(12) 0.062(19) Srx2 0.0128(6) -0.000(2) Sry2 0.006(2) -0.0113(12) Srz3 -0.008(6) 0.018(3) Srx4 -0.008(3) -0.007(2) Sry4 0.002(2) -0.010(2) Srx5 -0.0077(12) 0.001(3) Sry5 -0.003(3) 0.007(2) Srz6 0.0 -0.015(2) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id SU2 S Uiso 2 SU4 S Uiso 4 SrU3 Sr Uiso 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos SU2 -0.005(9) -0.020(5) SU4 -0.010(8) 0.011(8) SrU3 -0.011(5) 0.016(5)