#------------------------------------------------------------------------------ #$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/47/2104746.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_2104746 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 Fe(CO3) _chemical_formula_sum 'C Fe O3' _chemical_formula_weight 115.854 _chemical_name_mineral Siderite _space_group_crystal_system trigonal _space_group_IT_number 167 _space_group_name_H-M_alt r-3ch _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 4.68658(24) _cell_length_b 4.68658(24) _cell_length_c 15.3832(12) _cell_volume 292.61(3) _exptl_absorpt_coefficient_mu 11.1571(15) _exptl_crystal_density_diffrn 3.94484(50) _pd_block_id 2010-05-13T00:35|Siderite|A.Elliot|5Ca2 _pd_proc_ls_profile_function ; Crystallite size and strain modelled with Lorentzian and Gaussian component convolutions Siderite Phase CS_L(csSiderite, 200.00000`_18.29319_LIMIT_MIN_200 min =200; max =1000;) ; _refine_ls_R_I_factor 0.01728 _cod_data_source_file kd5037.cif _cod_data_source_block (5Ca2)_Siderite _cod_original_cell_volume 292.610(38) _cod_database_code 2104746 loop_ _symmetry_equiv_pos_as_xyz '-x, -x+y, -z+1/2' '-x, -y, -z' '-x+1/3, -x+y-1/3, -z+1/6' '-x+1/3, -y-1/3, -z-1/3' '-x-1/3, -x+y+1/3, -z-1/6' '-x-1/3, -y+1/3, -z+1/3' '-x+y, -x, z' '-x+y, y, z+1/2' '-x+y+1/3, -x-1/3, z-1/3' '-x+y+1/3, y-1/3, z+1/6' '-x+y-1/3, -x+1/3, z+1/3' '-x+y-1/3, y+1/3, z-1/6' '-y, -x, z+1/2' '-y, x-y, z' '-y+1/3, -x-1/3, z+1/6' '-y+1/3, x-y-1/3, z-1/3' '-y-1/3, -x+1/3, z-1/6' '-y-1/3, x-y+1/3, z+1/3' 'y, -x+y, -z' 'y, x, -z+1/2' 'y+1/3, -x+y-1/3, -z-1/3' 'y+1/3, x-1/3, -z+1/6' 'y-1/3, -x+y+1/3, -z+1/3' 'y-1/3, x+1/3, -z-1/6' 'x-y, -y, -z+1/2' 'x-y, x, -z' 'x-y+1/3, -y-1/3, -z+1/6' 'x-y+1/3, x-1/3, -z-1/3' 'x-y-1/3, -y+1/3, -z-1/6' 'x-y-1/3, x+1/3, -z+1/3' 'x, y, z' 'x, x-y, z+1/2' 'x+1/3, y-1/3, z-1/3' 'x+1/3, x-y-1/3, z+1/6' 'x-1/3, y+1/3, z+1/3' 'x-1/3, x-y+1/3, z-1/6' 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 Fe Fe+2 6 0 0 0 1 0.00580 0.00580 0.00514 0.00290 0 0 C C 6 0 0 0.25 1 0.00571 0.00571 0.00511 0.00285 0 0 O O-2 18 0.27427 0 0.25 1 0.00586 0.00850 0.00915 0.00425 -0.00077 -0.00154 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 6.005 0.0023 'Default dataset used by TOPAS R3' Fe2+ Fe2+ 26.368 1.116 'Default dataset used by TOPAS R3' O O2- 8.016 0.0086 '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 ; Crystal structure refinements of Magnesite, Calcite, Rhodochrosite, Siderite, Smithonite, and Dolomite, with the discussion of some aspects of the stereochemistry of Calcite type carbonates ; 233 243 1981 ; ; ; ; ; ;