#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/47/2104755.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_2104755 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_structural Ca5(PO4)3F _chemical_formula_sum 'Ca5 F O12 P3' _chemical_formula_weight 504.302 _chemical_name_mineral Fluorapatite _space_group_crystal_system hexagonal _space_group_IT_number 176 _space_group_name_Hall '-P 6c' _space_group_name_H-M_alt 'P 63/m' _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 9.37243(49) _cell_length_b 9.37243(49) _cell_length_c 6.88313(63) _cell_volume 523.63(6) _exptl_absorpt_coefficient_mu 4.75692(66) _exptl_crystal_density_diffrn 3.19851(44) _pd_block_id 2010-05-13T01:17|Fluorapatite|A.Elliot|5Ca3 _pd_proc_ls_profile_function ; Crystallite size and strain modelled with Lorentzian and Gaussian component convolutions Fluorapatite Phase CS_L(csfluorapatite, 127.42550`_8.59005_LIMIT_MIN_100 min =100; max =2000;) ; _refine_ls_R_I_factor 0.01657 _[local]_cod_data_source_file kd5037.cif _[local]_cod_data_source_block (5Ca3)_Fluorapatite _cod_original_cell_volume 523.626(73) _cod_database_code 2104755 loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z+1/2' '-x+y, -x, -z+1/2' '-x+y, -x, z' '-y, x-y, -z+1/2' '-y, x-y, z' 'y, -x+y, -z' 'y, -x+y, z+1/2' 'x-y, x, -z' 'x-y, x, z+1/2' 'x, y, -z+1/2' '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_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 Ca1 Ca+2 4 0.3333333 0.6666667 0.00112 1 0.01369 0.01369 0.0078 0.00685 0 0 Ca2 Ca+2 6 0.24186 0.99288 0.25 1 0.01311 0.01032 0.00923 0.00560 0 0 P P 6 0.39845 0.36896 0.25 1 0.0085 0.00751 0.0072 0.0045 0 0 O1 O-2 6 0.32694 0.48444 0.25 1 0.0166 0.0129 0.0131 0.0109 0 0 O2 O-2 6 0.5876 0.4665 0.25 1 0.009 0.0123 0.0211 0.0044 0 0 O3 O-2 12 0.3411 0.2571 0.07076 1 0.0281 0.0152 0.0107 0.0136 -0.0074 -0.0048 F F-1 2 0 0 0.25 1 0.0119 0.0119 0.043 0.00595 0 0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca Ca2+ 20.279 0.420 'Default dataset used by TOPAS R3' F F- 9.025 0.014 'Default dataset used by TOPAS R3' O O2- 8.016 0.0086 'Default dataset used by TOPAS R3' P P 15.133 0.130 '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 ' Structural disorder in hydoxyapatite' 123 148 1992 ; ; ; ; ; ;