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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_comp1013505039 loop_ _publ_author_name _publ_author_address 'Onoda, Mitsuko' ;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 ; 'Gotoh, Yoshito' ;National Chemical Laboratory for Industry 1-1 Higashi Tsukuba Ibaraki 305 Japan ; 'Oosawa, Yoshinao' ;National Chemical Laboratory for Industry 1-1 Higashi Tsukuba Ibaraki 305 Japan ; _publ_section_title 'Structure of the incommensurate composite crystal (PbS)~1.12~VS~2~' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 46 _journal_year 1990 _journal_page_first 487 _journal_page_last 492 _journal_paper_doi https://doi.org/10.1107/S0108768190003950 _publ_contact_author_name ? _publ_contact_author_email ? _exptl_crystal_type_of_structure comp _cell_subsystems_number 2 _cell_modulation_dimension 1 _chemical_formula_sum 'Pb1.12 S3.12 V' _cell_length_a 5.7279(3) _cell_length_b 5.7886(7) _cell_length_c 23.939(2) _cell_angle_alpha 90 _cell_angle_beta 98.947 _cell_angle_gamma 90 _cell_volume 784.14 _cell_formula_units_Z 4 _space_group_crystal_system monoclinic _space_group_ssg_name 'X2(0\b0)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,x2+1/2,-x3,x4+1/2 5 x1,x2+1/2,x3+1/2,x4 6 -x1,x2+1/2,-x3+1/2,x4 7 x1+1/2,x2,x3+1/2,x4+1/2 8 -x1+1/2,x2,-x3+1/2,x4+1/2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 1.778 0 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 '1st subsystem: PbS' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem: VS2' 1 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 _diffrn_source x-ray loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt All 'All reflections' 1780 0.059 PbS 'Reflections of subsystem 1' 1098 0.051 VS2 'Reflections of subsystem 2' 499 0.079 Common 'Common reflections' 183 0.071 loop_ _atom_type_symbol Pb S V loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Pb Pb 1 0.7946(2) 0.0 0.06890(5) 0.0331(5) Uani S(1) S 1 0.2822(12) -0.0100(4) 0.0482(3) 0.022(3) Uani V V 2 0.0 0.0 0.25 0.015(1) Uani S(2) S 2 0.6284(5) 0.002(3) 0.18943(12) 0.006(1) 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 1.778 0 2 0 3.556 0 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 Pbx1 Pb x 1 Pbx2 Pb x 2 Pby1 Pb y 1 Pby2 Pb y 2 Pbz1 Pb z 1 Pbz2 Pb z 2 S1x1 S(1) x 1 S1x2 S(1) x 2 S1y1 S(1) y 1 S1y2 S(1) y 2 S1z1 S(1) z 1 S1z2 S(1) z 2 Vx1 V x 1 Vy2 V y 2 Vz1 V z 1 S2x1 S(2) x 1 S2x2 S(2) x 2 S2y1 S(2) y 1 S2y2 S(2) y 2 S2z1 S(2) z 1 S2z2 S(2) z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Pbx1 0.0062(7) 0.0067(7) Pbx2 -0.0065(9) 0.0082(8) Pby1 -0.0097(12) -0.0032(12) Pby2 0.0045(16) -0.0011(11) Pbz1 -0.0015(2) 0.0009(2) Pbz2 -0.0011(2) 0.0034(2) S1x1 -0.007(3) -0.021(3) S1x2 0.001(2) -0.012(3) S1y1 -0.019(3) -0.016(3) S1y2 0.011(3) 0.022(2) S1z1 0.0033(6) 0.0037(8) S1z2 -0.0027(6) -0.0017(6) Vx1 -0.005(2) -0.007(3) Vy2 -0.044(4) -0.025(4) Vz1 0.0008(3) 0.0002(8) S2x1 -0.0024(14) -0.005(3) S2x2 0.001(3) -0.002(3) S2y1 0.050(2) 0.005(6) S2y2 -0.001(7) -0.003(5) S2z1 -0.0000(3) -0.0025(6) S2z2 0.0003(7) 0.0011(8) 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 PbU1 Pb Uiso 1 PbU2 Pb Uiso 2 S1U1 S(1) Uiso 1 S1U2 S(1) Uiso 2 VU2 V Uiso 2 S2U1 S(2) Uiso 1 S2U2 S(2) Uiso 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin PbU1 0.001(2) -0.005(2) PbU2 0.003(2) 0.013(2) S1U1 0.006(4) -0.015(5) S1U2 -0.010(4) 0.023(4) VU2 0.006(3) -0.003(5) S2U1 0.003(3) -0.001(4) S2U2 -0.001(3) -0.001(5)