#------------------------------------------------------------------------------ #$Date: 2022-09-14 18:54:36 +0200 (Wed, 14 Sep 2022) $ #$Revision: 277835 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/06/2100612.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100612 loop_ _publ_author_name 'M. Evain' 'V. Petricek' 'Y. Mo\"elo' 'C. Maurel' _publ_section_title ; First (3+2)-dimensional superspace approach to the structure of levyclaudite-(Sb), a member of the cylindrite-type minerals ; _journal_coeditor_code CK5020 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 775 _journal_page_last 789 _journal_paper_doi 10.1107/S010876810602547X _journal_volume 62 _journal_year 2006 _chemical_formula_sum 'Cu0.299 Pb0.951 S3.357 Sb0.406 Sn0.851' _chemical_formula_weight 474.1 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'C -1' _cell_angle_alpha 92.484(8) _cell_angle_beta 90.687(9) _cell_angle_gamma 89.941(8) _cell_formula_units_Z 2 _cell_length_a 3.6733(4) _cell_length_b 6.3120(5) _cell_length_c 11.9039(12) _cell_modulation_dimension 2 _cell_subsystems_number 2 _cell_volume 275.72(5) _computing_publication_material '(Jana2006; Petricek and Dusek, 2000)' _computing_structure_refinement '(Jana2006; Petricek and Dusek, 2000)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.00 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.1004 _diffrn_reflns_av_sigmaI/netI 0.0693 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_index_m_1_max 11 _diffrn_reflns_limit_index_m_1_min -11 _diffrn_reflns_limit_index_m_2_max 9 _diffrn_reflns_limit_index_m_2_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 99197 _diffrn_reflns_theta_full 0.00 _diffrn_reflns_theta_max 35.02 _diffrn_reflns_theta_min 6.37 _exptl_absorpt_coefficient_mu 37.04 _exptl_absorpt_correction_T_max 0.912 _exptl_absorpt_correction_T_min 0.039 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Jana2006; Petricek, Dusek & Palatinus, 2006)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 5.7089 _exptl_crystal_description platelet _exptl_crystal_F_000 407 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.0024 _refine_diff_density_max 3.34 _refine_diff_density_min -3.21 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.65 _refine_ls_number_parameters 186 _refine_ls_number_reflns 12026 _refine_ls_R_factor_all 0.0741 _refine_ls_R_factor_gt 0.0741 _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0004F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0895 _refine_ls_wR_factor_ref 0.0895 _reflns_number_gt 0 _reflns_number_total 29574 _reflns_threshold_expression I>2.5\s(I) _cod_data_source_file ck5020.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M C-1 _cod_database_code 2100612 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 1/2+x1,1/2+x2,x3,x4,x5 4 1/2-x1,1/2-x2,-x3,-x4,-x5 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 Sn Sn 0 0 0 0.01480(12) Uani d 0.851(2) Cu Cu 0.0029(9) 0.0057(5) 0.1147(3) 0.0229(11) Uani d 0.149(2) S S1 0.5033(2) 0.84278(12) 0.12342(7) 0.0177(3) Uani d 1 Pb Pb 0.05541(5) 0.24113(4) 0.36783(2) 0.03573(12) Uani d 0.701(10) Sb Sb 0.055408 0.241132 0.367832 0.03573(12) Uani d 0.299(10) S S2 -0.0402(3) 0.2583(2) 0.59639(13) 0.0310(4) Uani d 1 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 _atom_site_aniso_type_symbol Sn 0.0137(2) 0.00983(16) 0.0208(3) -0.00043(12) -0.00029(14) 0.00055(12) Sn Cu 0.0180(16) 0.0138(13) 0.037(2) -0.0009(10) -0.0004(12) 0.0021(11) Cu S1 0.0193(4) 0.0133(3) 0.0205(5) -0.0005(3) -0.0005(3) 0.0008(3) S Pb 0.0382(2) 0.03020(16) 0.0390(2) -0.00096(11) -0.00807(14) 0.00192(11) Pb Sb 0.0382(2) 0.03020(16) 0.0390(2) -0.00096(11) -0.00807(14) 0.00192(11) Sb S2 0.0395(8) 0.0295(6) 0.0237(7) -0.0002(5) -0.0052(6) 0.0019(5) S 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 Sn x 1 0 -0.00159(16) Sn y 1 0 -0.00481(8) Sn z 1 0 -0.06455(5) Sn x 2 0 0 Sn y 2 0 0 Sn z 2 0 0 Sn x 3 0 0.00004(18) Sn y 3 0 -0.00395(8) Sn z 3 0 -0.00108(5) Sn x 4 0 0.0003(2) Sn y 4 0 -0.00075(10) Sn z 4 0 0.00042(6) Cu x 1 0.0018(11) -0.0012(13) Cu y 1 0.0184(6) -0.0092(6) Cu z 1 -0.0013(4) -0.0611(4) Cu x 2 0 0 Cu y 2 0 0 Cu z 2 0 0 Cu x 3 0.0002(13) 0.0003(15) Cu y 3 -0.0021(7) -0.0036(7) Cu z 3 -0.0001(4) 0.0014(4) S1 x 1 0.0018(3) -0.0012(4) S1 y 1 0.02435(17) -0.00397(18) S1 z 1 -0.00034(11) -0.06312(12) S1 x 2 0 0 S1 y 2 0 0 S1 z 2 0 0 S1 x 3 -0.0002(4) -0.0001(4) S1 y 3 -0.00007(19) -0.00411(19) S1 z 3 -0.00031(11) -0.00102(12) Pb x 1 -0.00108(7) 0.02947(8) Pb y 1 -0.02618(6) -0.00518(7) Pb z 1 0.00011(3) -0.07516(4) Pb x 2 -0.0036(3) -0.0042(3) Pb y 2 -0.00533(16) -0.00529(17) Pb z 2 -0.00363(9) 0.00240(9) Pb x 3 0.00007(8) -0.00043(8) Pb y 3 -0.00090(7) -0.00055(7) Pb z 3 -0.00095(4) -0.00090(4) Pb x 4 -0.00031(10) -0.00143(10) Pb y 4 0.00122(8) -0.00018(8) Pb z 4 0.00004(4) 0.00267(4) Pb x 5 -0.00129(15) -0.00043(15) Pb y 5 -0.00002(10) 0.00106(10) Pb z 5 0.00023(6) 0.00015(6) Pb x 6 -0.0053(3) 0.0022(3) Pb y 6 0.00496(16) -0.00435(17) Pb z 6 0.00287(9) 0.00189(9) Sb x 1 -0.00108(7) 0.02947(8) Sb y 1 -0.02618(6) -0.00518(7) Sb z 1 0.00011(3) -0.07516(4) Sb x 2 -0.0036(3) -0.0042(3) Sb y 2 -0.00533(16) -0.00529(17) Sb z 2 -0.00363(9) 0.00240(9) Sb x 3 0.00007(8) -0.00043(8) Sb y 3 -0.00090(7) -0.00055(7) Sb z 3 -0.00095(4) -0.00090(4) Sb x 4 -0.00031(10) -0.00143(10) Sb y 4 0.00122(8) -0.00018(8) Sb z 4 0.00004(4) 0.00267(4) Sb x 5 -0.00129(15) -0.00043(15) Sb y 5 -0.00002(10) 0.00106(10) Sb z 5 0.00023(6) 0.00015(6) Sb x 6 -0.0053(3) 0.0022(3) Sb y 6 0.00496(16) -0.00435(17) Sb z 6 0.00287(9) 0.00189(9) S2 x 1 0.0007(4) 0.0280(4) S2 y 1 0.0262(3) -0.0068(3) S2 z 1 -0.00002(18) -0.07151(17) S2 x 2 0 0 S2 y 2 0 0 S2 z 2 0 0 S2 x 3 0.0001(4) 0.0008(4) S2 y 3 -0.0007(3) 0.0017(3) S2 z 3 -0.00049(17) -0.00096(17) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00350 -0.01560 2 0.63250 -0.44740 3 0.00700 -0.03120 4 0.01050 -0.04680 5 0.01400 -0.06240 6 0.63600 -0.46300 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 Pb 1 -0.002(6) 0.170(4) Pb 2 0 0 Pb 3 0.026(5) 0.002(4) Pb 4 0.017(6) -0.042(5) Sb 1 0.002(6) -0.170(4) Sb 2 0 0 Sb 3 -0.026(5) -0.002(4) Sb 4 -0.017(6) 0.042(5) 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 Sn U11 1 0.0002(2) 0 Sn U22 1 -0.00056(18) 0 Sn U33 1 0.0007(3) 0 Sn U12 1 -0.00012(17) 0 Sn U13 1 0.0002(2) 0 Sn U23 1 -0.00053(17) 0 Sn U11 2 0 0 Sn U22 2 0 0 Sn U33 2 0 0 Sn U12 2 0 0 Sn U13 2 0 0 Sn U23 2 0 0 Pb U11 1 0.0002(3) -0.0025(3) Pb U22 1 0.0007(2) 0.0036(2) Pb U33 1 0.0019(3) -0.0110(3) Pb U12 1 -0.00164(15) 0.00023(15) Pb U13 1 -0.00019(18) 0.00244(19) Pb U23 1 0.00668(15) -0.00125(16) Pb U11 2 0 0 Pb U22 2 0 0 Pb U33 2 0 0 Pb U12 2 0 0 Pb U13 2 0 0 Pb U23 2 0 0 Pb U11 3 -0.0007(3) 0.0006(3) Pb U22 3 -0.0002(2) 0.0008(2) Pb U33 3 -0.0007(3) 0.0009(3) Pb U12 3 -0.00006(16) 0.00069(16) Pb U13 3 -0.00023(18) -0.0004(2) Pb U23 3 0.00004(15) -0.00305(16) Pb U11 4 0.0010(4) -0.0003(3) Pb U22 4 -0.0004(3) -0.0009(2) Pb U33 4 0.0012(4) 0.0003(4) Pb U12 4 0.0000(2) -0.0002(2) Pb U13 4 -0.0008(3) 0.0016(3) Pb U23 4 0.0000(2) 0.0007(2) Sb U11 1 0.0002(3) -0.0025(3) Sb U22 1 0.0007(2) 0.0036(2) Sb U33 1 0.0019(3) -0.0110(3) Sb U12 1 -0.00164(15) 0.00023(15) Sb U13 1 -0.00019(18) 0.00244(19) Sb U23 1 0.00668(15) -0.00125(16) Sb U11 2 0 0 Sb U22 2 0 0 Sb U33 2 0 0 Sb U12 2 0 0 Sb U13 2 0 0 Sb U23 2 0 0 Sb U11 3 -0.0007(3) 0.0006(3) Sb U22 3 -0.0002(2) 0.0008(2) Sb U33 3 -0.0007(3) 0.0009(3) Sb U12 3 -0.00006(16) 0.00069(16) Sb U13 3 -0.00023(18) -0.0004(2) Sb U23 3 0.00004(15) -0.00305(16) Sb U11 4 0.0010(4) -0.0003(3) Sb U22 4 -0.0004(3) -0.0009(2) Sb U33 4 0.0012(4) 0.0003(4) Sb U12 4 0.0000(2) -0.0002(2) Sb U13 4 -0.0008(3) 0.0016(3) Sb U23 4 0.0000(2) 0.0007(2) S2 U11 1 0.0006(11) 0.0098(11) S2 U22 1 0.0016(8) 0.0059(8) S2 U33 1 -0.0002(9) -0.0015(10) S2 U12 1 -0.0002(8) 0.0002(7) S2 U13 1 -0.0003(8) 0.0005(9) S2 U23 1 0.0015(7) -0.0006(7) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pb -3.394 10.111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Sb -0.587 1.546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Sn -0.654 1.425 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Cu 0.320 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' loop_ _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_4 '1-st subsystem' 1 0 1 1 0 1 '2-nd subsystem' 0 -0.5 1 1 0 1 loop_ _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_5 _cell_subsystem_matrix_W_2_1 _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_4 _cell_subsystem_matrix_W_3_5 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 0 1 0 0 0.5 0 0 0 0 0 0 0 0 1 1 0 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00350 0.15180 -0.01560 2 0.63250 1.07450 -0.44740