#------------------------------------------------------------------------------ #$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/47/2104741.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_2104741 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_paper_doi 10.1107/S0108768110011845 _journal_volume 66 _journal_year 2010 _chemical_formula_structural FeAsS _chemical_formula_sum 'As Fe S' _chemical_formula_weight 162.832 _chemical_name_mineral Arsenopyrite _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90 _cell_angle_beta 112.191(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.74339(61) _cell_length_b 5.66981(53) _cell_length_c 5.78711(64) _cell_volume 174.49(3) _exptl_absorpt_coefficient_mu 42.0235(83) _exptl_crystal_density_diffrn 6.1984(13) _pd_block_id 2010-05-13T00:02|Arsenopyrite|A.Elliot|5Ca2 _pd_proc_ls_profile_function ; Crystallite size and strain modelled with Lorentzian and Gaussian component convolutions Arsenopyrite Phase CS_L(csarsenopyrite, 200.00000`_29.16779_LIMIT_MIN_200 min =200; max =1000;) ; _refine_ls_R_I_factor 0.02067 _cod_data_source_file kd5037.cif _cod_data_source_block (5Ca2)_Arsenopyrite _cod_original_cell_volume 174.492(35) _cod_database_code 2104741 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' 'x, y, z' 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_B_iso_or_equiv Fe1 Fe 2 0.272 0 0.289 1 1 Fe2 Fe 2 0.275 0.502 0.787 1 1 As1 As 2 0.154 0.371 0.363 1 1 As2 As 2 0.155 0.129 0.863 1 1 S1 S 2 0.346 0.63 0.175 1 1 S2 S 2 0.343 0.869 0.675 1 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source As As 32.625 2.687 'Default dataset used by TOPAS R3' Fe Fe 26.368 1.116 'Default dataset used by TOPAS R3' S S 16.156 0.167 '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_id_ISSN ' Arsenopyrite crystal-chemical relations' 1448 1469 1961 ; ; ; ; ; ;