#------------------------------------------------------------------------------ #$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $ #$Revision: 282053 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013795.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # 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_9013795 loop_ _publ_author_name 'Lupulescu, M. V.' 'Rakovan, J.' 'Dyar, M. D.' 'Robinson, G. W.' 'Hughes, J. M.' _publ_section_title ; Fluoro-potassichastingsite from the Greenwood mine, Orange County, New York: A new end-member calcic amphibole ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 909 _journal_page_last 916 _journal_paper_doi 10.3749/canmin.47.3.909 _journal_volume 47 _journal_year 2009 _chemical_compound_source 'the Greenwood mine, Orange County, New York, USA' _chemical_formula_sum 'Al0.468 Ca1.902 F1.98 Fe2.818 K0.746 Mg2.182 O22.02 Si7.492' _chemical_name_mineral Fluoro-potassichastingsite _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 105.140 _cell_angle_gamma 90 _cell_length_a 9.9480 _cell_length_b 18.1777 _cell_length_c 5.3302 _cell_volume 930.414 _database_code_amcsd 0006296 _exptl_crystal_density_diffrn 3.315 _cod_original_formula_sum 'K.746 Ca1.902 (Fe2.818 Mg2.182) Si7.492 Al.468 O22.02 F1.98' _cod_database_code 9013795 loop_ _space_group_symop_operation_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 KAm 0.52480 0.00000 0.05220 0.36000 0.04280 KA2 0.50000 -0.03400 0.00000 0.01300 0.01000 CaM4 0.00000 0.27999 0.50000 0.93600 0.02000 CaM4* 0.00000 0.25500 0.50000 0.01500 0.01400 FeM1 0.00000 0.09116 0.50000 0.51900 0.00950 MgM1 0.00000 0.09116 0.50000 0.48100 0.00950 FeM2 0.50000 0.32197 0.00000 0.61900 0.00750 MgM2 0.50000 0.32197 0.00000 0.38100 0.00750 FeM3 0.00000 0.00000 0.00000 0.54200 0.00850 MgM3 0.00000 0.00000 0.00000 0.45800 0.00850 SiT1 0.27871 0.08541 0.30210 0.92900 0.00790 AlT1 0.27871 0.08541 0.30210 0.07100 0.00790 SiT2 0.29054 0.17262 0.81095 0.94400 0.00730 AlT2 0.29054 0.17262 0.81095 0.04600 0.00730 O1 0.10586 0.08896 0.21650 1.00000 0.01410 O2 0.12106 0.17519 0.73056 1.00000 0.01360 F3 0.11559 0.00000 0.71592 0.99000 0.02840 O3 0.11559 0.00000 0.71592 0.01000 0.02840 O4 0.36705 0.24911 0.79186 1.00000 0.01530 O5 0.34741 0.13728 0.10438 1.00000 0.01540 O6 0.34365 0.11953 0.60240 1.00000 0.01570 O7 0.33640 0.00000 0.29370 1.00000 0.01850