#------------------------------------------------------------------------------ #$Date: 2010-08-08 15:55:23 +0300 (Sun, 08 Aug 2010) $ #$Revision: 1284 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104748.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_2104748 loop_ _publ_author_name 'Elliot, Alexander Dean' _publ_section_title ; Structure of pyrrhotite 5C (Fe~9~S~10~) ; _journal_coeditor_code KD5037 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 271 _journal_page_last 279 _journal_volume 66 _journal_year 2010 _chemical_formula_sum Si _chemical_formula_weight 28.086 _chemical_name_mineral Silicon _space_group_crystal_system cubic _space_group_IT_number 227 _space_group_name_H-M_alt 'F d -3 m' _symmetry_space_group_name_Hall 'F 4d 2 3 -1d' _symmetry_space_group_name_H-M 'F d -3 m :1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 5.43096(6) _cell_length_b 5.43096(6) _cell_length_c 5.43096(6) _cell_volume 160.188(3) _exptl_absorpt_coefficient_mu 2.401614(80) _exptl_crystal_density_diffrn 2.32911(8) _pd_block_id 2010-05-13T00:48|Si|A.Elliot|5Ca3 _pd_proc_ls_profile_function ; Crystallite size and strain modelled with Lorentzian and Gaussian component convolutions Si Phase CS_L(csSilicon, 733.99848`_23.26320 min =100; max =2000;) Strain_L(sSilicon, 0.00384`_0.00080_LIMIT_MIN_0.0001) ; _refine_ls_R_I_factor 0.06251 _[local]_cod_data_source_file kd5037.cif _[local]_cod_data_source_block (5Ca3)_Silicon _cod_original_cell_volume 160.1879(53) _cod_database_code 2104748 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, z' '-x, -y+1/2, z+1/2' '-x, -z, y' '-x, -z+1/2, y+1/2' '-x, z, -y' '-x, z+1/2, -y+1/2' '-x, y, -z' '-x, y+1/2, -z+1/2' '-x+1/4, -y+1/4, -z+1/4' '-x+1/4, -y-1/4, -z-1/4' '-x+1/4, -z+1/4, -y+1/4' '-x+1/4, -z-1/4, -y-1/4' '-x+1/4, z+1/4, y+1/4' '-x+1/4, z-1/4, y-1/4' '-x+1/4, y+1/4, z+1/4' '-x+1/4, y-1/4, z-1/4' '-x+1/2, -y, z+1/2' '-x+1/2, -y+1/2, z' '-x+1/2, -z, y+1/2' '-x+1/2, -z+1/2, y' '-x+1/2, z, -y+1/2' '-x+1/2, z+1/2, -y' '-x+1/2, y, -z+1/2' '-x+1/2, y+1/2, -z' '-x-1/4, -y+1/4, -z-1/4' '-x-1/4, -y-1/4, -z+1/4' '-x-1/4, -z+1/4, -y-1/4' '-x-1/4, -z-1/4, -y+1/4' '-x-1/4, z+1/4, y-1/4' '-x-1/4, z-1/4, y+1/4' '-x-1/4, y+1/4, z-1/4' '-x-1/4, y-1/4, z+1/4' '-y, -x, z' '-y, -x+1/2, z+1/2' '-y, -z, x' '-y, -z+1/2, x+1/2' '-y, z, -x' '-y, z+1/2, -x+1/2' '-y, x, -z' '-y, x+1/2, -z+1/2' '-y+1/4, -x+1/4, -z+1/4' '-y+1/4, -x-1/4, -z-1/4' '-y+1/4, -z+1/4, -x+1/4' '-y+1/4, -z-1/4, -x-1/4' '-y+1/4, z+1/4, x+1/4' '-y+1/4, z-1/4, x-1/4' '-y+1/4, x+1/4, z+1/4' '-y+1/4, x-1/4, z-1/4' '-y+1/2, -x, z+1/2' '-y+1/2, -x+1/2, z' '-y+1/2, -z, x+1/2' '-y+1/2, -z+1/2, x' '-y+1/2, z, -x+1/2' '-y+1/2, z+1/2, -x' '-y+1/2, x, -z+1/2' '-y+1/2, x+1/2, -z' '-y-1/4, -x+1/4, -z-1/4' '-y-1/4, -x-1/4, -z+1/4' '-y-1/4, -z+1/4, -x-1/4' '-y-1/4, -z-1/4, -x+1/4' '-y-1/4, z+1/4, x-1/4' '-y-1/4, z-1/4, x+1/4' '-y-1/4, x+1/4, z-1/4' '-y-1/4, x-1/4, z+1/4' '-z, -x, y' '-z, -x+1/2, y+1/2' '-z, -y, x' '-z, -y+1/2, x+1/2' '-z, y, -x' '-z, y+1/2, -x+1/2' '-z, x, -y' '-z, x+1/2, -y+1/2' '-z+1/4, -x+1/4, -y+1/4' '-z+1/4, -x-1/4, -y-1/4' '-z+1/4, -y+1/4, -x+1/4' '-z+1/4, -y-1/4, -x-1/4' '-z+1/4, y+1/4, x+1/4' '-z+1/4, y-1/4, x-1/4' '-z+1/4, x+1/4, y+1/4' '-z+1/4, x-1/4, y-1/4' '-z+1/2, -x, y+1/2' '-z+1/2, -x+1/2, y' '-z+1/2, -y, x+1/2' '-z+1/2, -y+1/2, x' '-z+1/2, y, -x+1/2' '-z+1/2, y+1/2, -x' '-z+1/2, x, -y+1/2' '-z+1/2, x+1/2, -y' '-z-1/4, -x+1/4, -y-1/4' '-z-1/4, -x-1/4, -y+1/4' '-z-1/4, -y+1/4, -x-1/4' '-z-1/4, -y-1/4, -x+1/4' '-z-1/4, y+1/4, x-1/4' '-z-1/4, y-1/4, x+1/4' '-z-1/4, x+1/4, y-1/4' '-z-1/4, x-1/4, y+1/4' 'z, -x, -y' 'z, -x+1/2, -y+1/2' 'z, -y, -x' 'z, -y+1/2, -x+1/2' 'z, y, x' 'z, y+1/2, x+1/2' 'z, x, y' 'z, x+1/2, y+1/2' 'z+1/4, -x+1/4, y+1/4' 'z+1/4, -x-1/4, y-1/4' 'z+1/4, -y+1/4, x+1/4' 'z+1/4, -y-1/4, x-1/4' 'z+1/4, y+1/4, -x+1/4' 'z+1/4, y-1/4, -x-1/4' 'z+1/4, x+1/4, -y+1/4' 'z+1/4, x-1/4, -y-1/4' 'z+1/2, -x, -y+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -y, -x+1/2' 'z+1/2, -y+1/2, -x' 'z+1/2, y, x+1/2' 'z+1/2, y+1/2, x' 'z+1/2, x, y+1/2' 'z+1/2, x+1/2, y' 'z-1/4, -x+1/4, y-1/4' 'z-1/4, -x-1/4, y+1/4' 'z-1/4, -y+1/4, x-1/4' 'z-1/4, -y-1/4, x+1/4' 'z-1/4, y+1/4, -x-1/4' 'z-1/4, y-1/4, -x+1/4' 'z-1/4, x+1/4, -y-1/4' 'z-1/4, x-1/4, -y+1/4' 'y, -x, -z' 'y, -x+1/2, -z+1/2' 'y, -z, -x' 'y, -z+1/2, -x+1/2' 'y, z, x' 'y, z+1/2, x+1/2' 'y, x, z' 'y, x+1/2, z+1/2' 'y+1/4, -x+1/4, z+1/4' 'y+1/4, -x-1/4, z-1/4' 'y+1/4, -z+1/4, x+1/4' 'y+1/4, -z-1/4, x-1/4' 'y+1/4, z+1/4, -x+1/4' 'y+1/4, z-1/4, -x-1/4' 'y+1/4, x+1/4, -z+1/4' 'y+1/4, x-1/4, -z-1/4' 'y+1/2, -x, -z+1/2' 'y+1/2, -x+1/2, -z' 'y+1/2, -z, -x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, z, x+1/2' 'y+1/2, z+1/2, x' 'y+1/2, x, z+1/2' 'y+1/2, x+1/2, z' 'y-1/4, -x+1/4, z-1/4' 'y-1/4, -x-1/4, z+1/4' 'y-1/4, -z+1/4, x-1/4' 'y-1/4, -z-1/4, x+1/4' 'y-1/4, z+1/4, -x-1/4' 'y-1/4, z-1/4, -x+1/4' 'y-1/4, x+1/4, -z-1/4' 'y-1/4, x-1/4, -z+1/4' 'x, -y, -z' 'x, -y+1/2, -z+1/2' 'x, -z, -y' 'x, -z+1/2, -y+1/2' 'x, z, y' 'x, z+1/2, y+1/2' 'x, y, z' 'x, y+1/2, z+1/2' 'x+1/4, -y+1/4, z+1/4' 'x+1/4, -y-1/4, z-1/4' 'x+1/4, -z+1/4, y+1/4' 'x+1/4, -z-1/4, y-1/4' 'x+1/4, z+1/4, -y+1/4' 'x+1/4, z-1/4, -y-1/4' 'x+1/4, y+1/4, -z+1/4' 'x+1/4, y-1/4, -z-1/4' 'x+1/2, -y, -z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -z, -y+1/2' 'x+1/2, -z+1/2, -y' 'x+1/2, z, y+1/2' 'x+1/2, z+1/2, y' 'x+1/2, y, z+1/2' 'x+1/2, y+1/2, z' 'x-1/4, -y+1/4, z-1/4' 'x-1/4, -y-1/4, z+1/4' 'x-1/4, -z+1/4, y-1/4' 'x-1/4, -z-1/4, y+1/4' 'x-1/4, z+1/4, -y-1/4' 'x-1/4, z-1/4, -y+1/4' 'x-1/4, y+1/4, -z-1/4' 'x-1/4, y-1/4, -z+1/4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _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 Si1 Si 8 0 0 0 1 0.00226(19) 0.00226(19) 0.00226(19) 0 0 0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 14.088 0.095 'Default dataset used by TOPAS R3' loop_ _citation_title _citation_page_first _citation_page_last _citation_year _citation_journal_abbrev _citation_journal_volume _citation_journal_issue _citation_journal_id_ISSN ; Lattice parameters, coefficients of thermal expansion and atomic weights of purest silicon and germanium ; 330 334 1952 ; ; ; ; ; ; ; ;