#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9004124.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9004124 loop_ _publ_author_name 'Hawthorne F C' 'Grundy H D' _publ_section_title ; The crystal chemistry of the amphiboles. VII. Crystal structure and site chemistry of potassian ferri-taramite ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 53 _journal_page_last 62 _journal_volume 16 _journal_year 1978 _chemical_formula_sum 'Al1.84 Ca1.178 Fe3.736 H2 K0.494 Mg0.885 Mn0.185 Na1.582 O24 Si6.2 Ti0.186' _[local]_cod_chemical_formula_sum_orig 'Si6.2 Al1.84 Fe3.736 Mg.885 Ti.186 Mn.185 Ca1.178 Na1.582 K.494 O24 H2' _chemical_name_mineral Ferri-taramite _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 104.84 _cell_angle_gamma 90 _cell_length_a 9.923 _cell_length_b 18.134 _cell_length_c 5.352 _cell_volume 930.936 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,z 1/2+x,1/2-y,z -x,y,-z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv SiT1 0.27973 0.08621 0.30050 0.57000 0.00709 AlT1 0.27973 0.08621 0.30050 0.43000 0.00709 SiT2 0.29085 0.17241 0.81050 0.98000 0.00671 AlT2 0.29085 0.17241 0.81050 0.02000 0.00671 FeM1 0.00000 0.08945 0.50000 0.73000 0.01064 MgM1 0.00000 0.08945 0.50000 0.27000 0.01064 FeM2 0.00000 0.17993 0.00000 0.78500 0.00836 MgM2 0.00000 0.17993 0.00000 0.10200 0.00836 TiM2 0.00000 0.17993 0.00000 0.09300 0.00836 AlM2 0.00000 0.17993 0.00000 0.02000 0.00836 FeM3 0.00000 0.00000 0.00000 0.70600 0.00937 MnM3 0.00000 0.00000 0.00000 0.15300 0.00937 MgM3 0.00000 0.00000 0.00000 0.14100 0.00937 CaM4 0.00000 0.28033 0.50000 0.58900 0.01127 NaM4 0.00000 0.28033 0.50000 0.39500 0.01127 MnM4 0.00000 0.28033 0.50000 0.01600 0.01127 NaAm 0.04370 0.50000 0.09060 0.22300 0.02280 KAm 0.04370 0.50000 0.09060 0.13900 0.02280 NaA2 0.00000 0.48890 0.00000 0.17300 0.02280 KA2 0.00000 0.48890 0.00000 0.10800 0.02280 O1 0.10630 0.09120 0.21360 1.00000 0.01077 O2 0.12100 0.17450 0.73560 1.00000 0.01039 O-H3 0.11040 0.00000 0.70990 1.00000 0.01191 O4 0.36620 0.24990 0.79390 1.00000 0.01178 O5 0.34940 0.13640 0.10040 1.00000 0.01343 O6 0.34250 0.11890 0.60150 1.00000 0.01317 O7 0.33530 0.00000 0.28860 1.00000 0.01608 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 SiT1 0.00830 0.00666 0.00673 -0.00079 0.00234 -0.00038 AlT1 0.00830 0.00666 0.00673 -0.00079 0.00234 -0.00038 SiT2 0.00750 0.00683 0.00629 -0.00070 0.00261 0.00024 AlT2 0.00750 0.00683 0.00629 -0.00070 0.00261 0.00024 FeM1 0.01217 0.01283 0.00805 0.00000 0.00435 0.00000 MgM1 0.01217 0.01283 0.00805 0.00000 0.00435 0.00000 FeM2 0.00923 0.00766 0.00875 0.00000 0.00332 0.00000 MgM2 0.00923 0.00766 0.00875 0.00000 0.00332 0.00000 TiM2 0.00923 0.00766 0.00875 0.00000 0.00332 0.00000 AlM2 0.00923 0.00766 0.00875 0.00000 0.00332 0.00000 FeM3 0.01277 0.00716 0.00824 0.00000 0.00249 0.00000 MnM3 0.01277 0.00716 0.00824 0.00000 0.00249 0.00000 MgM3 0.01277 0.00716 0.00824 0.00000 0.00249 0.00000 CaM4 0.01478 0.00900 0.01285 0.00000 0.00885 0.00000 NaM4 0.01478 0.00900 0.01285 0.00000 0.00885 0.00000 MnM4 0.01478 0.00900 0.01285 0.00000 0.00885 0.00000 O1 0.01091 0.01166 0.00942 -0.00097 0.00249 -0.00038 O2 0.00769 0.01249 0.01054 0.00000 0.00141 0.00005 OH3 0.01212 0.01299 0.01097 0.00000 0.00342 0.00000 O4 0.01673 0.00866 0.01154 -0.00308 0.00684 -0.00081 O5 0.01049 0.01683 0.01269 -0.00018 0.00246 0.00599 O6 0.01207 0.01383 0.01376 0.00009 0.00385 -0.00561 O7 0.01459 0.01316 0.01967 0.00000 0.00319 0.00000