data_global _chemical_name_mineral 'Fluoro-pargasite' loop_ _publ_author_name 'Della Ventura G' 'Bellatreccia F' 'Camara F' 'Oberti R' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 293 _journal_page_last 310 _publ_section_title ; Crystal-chemistry and short-range order of fluoro-edenite and fluoro-pargasite: a combined X-ray diffraction and FTIR spectroscopic approach Note: Sample FK1 ; _database_code_amcsd 0020430 _chemical_compound_source 'Edenville, Orange County, New York, USA' _chemical_formula_sum 'Na.75 K.13 Mg4.09 Al1.86 Ti.04 Zn.01 Fe.37 Ca2 Si6.6 O22.8 F1.18 Cl.03 H.8' _cell_length_a 9.862 _cell_length_b 17.998 _cell_length_c 5.2942 _cell_angle_alpha 90 _cell_angle_beta 105.17 _cell_angle_gamma 90 _cell_volume 906.956 _exptl_crystal_density_diffrn 3.112 _symmetry_space_group_name_H-M 'C 1 2/m 1' 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 NaA 0.00000 0.50000 0.00000 0.15000 0.01887 KA 0.00000 0.50000 0.00000 0.02600 0.01887 NaAm 0.04528 0.50000 0.10067 0.15000 0.03192 KAm 0.04528 0.50000 0.10067 0.02600 0.03192 NaA2 0.00000 0.47294 0.00000 0.15000 0.02368 KA2 0.00000 0.47294 0.00000 0.02600 0.02368 MgM1 0.00000 0.08910 0.50000 0.81800 0.00684 AlM1 0.00000 0.08910 0.50000 0.09200 0.00684 TiM1 0.00000 0.08910 0.50000 0.00800 0.00684 ZnM1 0.00000 0.08910 0.50000 0.00200 0.00684 FeM1 0.00000 0.08910 0.50000 0.07400 0.00684 MgM2 0.00000 0.17601 0.00000 0.81800 0.00633 AlM2 0.00000 0.17601 0.00000 0.09200 0.00633 TiM2 0.00000 0.17601 0.00000 0.00800 0.00633 ZnM2 0.00000 0.17601 0.00000 0.00200 0.00633 FeM2 0.00000 0.17601 0.00000 0.07400 0.00633 MgM3 0.00000 0.00000 0.00000 0.81800 0.00646 AlM3 0.00000 0.00000 0.00000 0.09200 0.00646 TiM3 0.00000 0.00000 0.00000 0.00800 0.00646 ZnM3 0.00000 0.00000 0.00000 0.00200 0.00646 FeM3 0.00000 0.00000 0.00000 0.07400 0.00646 CaM4 0.00000 0.27916 0.50000 1.00000 0.00963 SiT1 0.28064 0.08506 0.30189 0.82500 0.00519 AlT1 0.28064 0.08506 0.30189 0.17500 0.00519 SiT2 0.29019 0.17281 0.81134 0.82500 0.00557 AlT2 0.29019 0.17281 0.81134 0.17500 0.00557 O1 0.10783 0.08689 0.21743 1.00000 0.00861 O2 0.11931 0.17229 0.73105 1.00000 0.00785 O3 0.10663 0.00000 0.71453 0.40000 0.01051 F3 0.10663 0.00000 0.71453 0.59000 0.01051 Cl3 0.10663 0.00000 0.71453 0.01500 0.01051 O4 0.36594 0.25021 0.79092 1.00000 0.01001 O5 0.34955 0.13877 0.10874 1.00000 0.01127 O6 0.34470 0.11753 0.60525 1.00000 0.01089 O7 0.34173 0.00000 0.28363 1.00000 0.01317 H 0.17631 0.00000 0.74434 0.40000 0.01267 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 NaA 0.01652 0.02133 0.02659 0.00000 0.01749 0.00000 KA 0.01652 0.02133 0.02659 0.00000 0.01749 0.00000 NaAm 0.01698 0.05744 0.02116 0.00000 0.00419 0.00000 KAm 0.01698 0.05744 0.02116 0.00000 0.00419 0.00000 NaA2 0.02478 0.01969 0.03823 0.00000 0.02858 0.00000 KA2 0.02478 0.01969 0.03823 0.00000 0.02858 0.00000 MgM1 0.00688 0.00656 0.00807 0.00000 0.00296 0.00000 AlM1 0.00688 0.00656 0.00807 0.00000 0.00296 0.00000 TiM1 0.00688 0.00656 0.00807 0.00000 0.00296 0.00000 ZnM1 0.00688 0.00656 0.00807 0.00000 0.00296 0.00000 FeM1 0.00688 0.00656 0.00807 0.00000 0.00296 0.00000 MgM2 0.00551 0.00492 0.00847 0.00000 0.00246 0.00000 AlM2 0.00551 0.00492 0.00847 0.00000 0.00246 0.00000 TiM2 0.00551 0.00492 0.00847 0.00000 0.00246 0.00000 ZnM2 0.00551 0.00492 0.00847 0.00000 0.00246 0.00000 FeM2 0.00551 0.00492 0.00847 0.00000 0.00246 0.00000 MgM3 0.00643 0.00492 0.00741 0.00000 0.00148 0.00000 AlM3 0.00643 0.00492 0.00741 0.00000 0.00148 0.00000 TiM3 0.00643 0.00492 0.00741 0.00000 0.00148 0.00000 ZnM3 0.00643 0.00492 0.00741 0.00000 0.00148 0.00000 FeM3 0.00643 0.00492 0.00741 0.00000 0.00148 0.00000 CaM4 0.01010 0.00821 0.01283 0.00000 0.00641 0.00000 SiT1 0.00367 0.00492 0.00727 0.00000 0.00172 0.00000 AlT1 0.00367 0.00492 0.00727 0.00000 0.00172 0.00000 SiT2 0.00413 0.00656 0.00727 0.00000 0.00222 0.00047 AlT2 0.00413 0.00656 0.00727 0.00000 0.00222 0.00047 O1 0.00688 0.00985 0.00913 -0.00260 0.00320 -0.00140 O2 0.00505 0.00656 0.01124 0.00000 0.00172 0.00093 O3 0.01010 0.00985 0.01270 0.00000 0.00394 0.00000 F3 0.01010 0.00985 0.01270 0.00000 0.00394 0.00000 Cl3 0.01010 0.00985 0.01270 0.00000 0.00394 0.00000 O4 0.01056 0.00821 0.01270 -0.00174 0.00567 -0.00047 O5 0.00826 0.01313 0.01138 0.00000 0.00172 0.00419 O6 0.00734 0.01149 0.01429 0.00087 0.00370 -0.00373 O7 0.00964 0.00821 0.02037 0.00000 0.00246 0.00000 H 4.58979 0.00000 0.00000 0.00000 0.00000 0.00000