data_global _chemical_name_mineral 'Fluoro-edenite' 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 C2552 ; _database_code_amcsd 0020431 _chemical_compound_source 'Sterling Hill, Ogdensburg, New Jersey, USA' _chemical_formula_sum 'Na.93 K.05 Mg4.34 Al1.23 Fe.54 Ti.04 Zn.01 Mn.01 Ca1.92 Si6.86 O22.68 F1.31 Cl.01 H.68' _cell_length_a 9.865 _cell_length_b 18.026 _cell_length_c 5.2836 _cell_angle_alpha 90 _cell_angle_beta 105.013 _cell_angle_gamma 90 _cell_volume 907.494 _exptl_crystal_density_diffrn 3.124 _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 0.17600 0.02837 KA 0.00000 0.50000 0.00000 0.01000 0.02837 NaAm 0.04635 0.50000 0.10415 0.17600 0.02660 KAm 0.04635 0.50000 0.10415 0.01000 0.02660 NaA2 0.00000 0.47156 0.00000 0.17600 0.03508 KA2 0.00000 0.47156 0.00000 0.01000 0.03508 MgM1 0.00000 0.08864 0.50000 0.86800 0.00671 AlM1 0.00000 0.08864 0.50000 0.01800 0.00671 Fe3+M1 0.00000 0.08864 0.50000 0.01000 0.00671 TiM1 0.00000 0.08864 0.50000 0.00800 0.00671 ZnM1 0.00000 0.08864 0.50000 0.00200 0.00671 Fe2+M1 0.00000 0.08864 0.50000 0.09800 0.00671 MnM1 0.00000 0.08864 0.50000 0.00200 0.00671 MgM2 0.00000 0.17620 0.00000 0.86800 0.00621 AlM2 0.00000 0.17620 0.00000 0.01800 0.00621 Fe3+M2 0.00000 0.17620 0.00000 0.01000 0.00621 TiM2 0.00000 0.17620 0.00000 0.00800 0.00621 ZnM2 0.00000 0.17620 0.00000 0.00200 0.00621 Fe2+M2 0.00000 0.17620 0.00000 0.09800 0.00621 MnM2 0.00000 0.17620 0.00000 0.00200 0.00621 MgM3 0.00000 0.00000 0.00000 0.86800 0.00684 AlM3 0.00000 0.00000 0.00000 0.01800 0.00684 Fe3+M3 0.00000 0.00000 0.00000 0.01000 0.00684 TiM3 0.00000 0.00000 0.00000 0.00800 0.00684 ZnM3 0.00000 0.00000 0.00000 0.00200 0.00684 Fe2+M3 0.00000 0.00000 0.00000 0.09800 0.00684 MnM3 0.00000 0.00000 0.00000 0.00200 0.00684 CaM4 0.00000 0.27848 0.50000 0.48000 0.01001 NaM4 0.00000 0.27848 0.50000 0.01250 0.01001 CaM4* 0.00000 0.25755 0.50000 0.48000 0.01191 NaM4* 0.00000 0.25755 0.50000 0.01250 0.01191 SiT1 0.28091 0.08455 0.30040 0.85750 0.00557 AlT1 0.28091 0.08455 0.30040 0.14250 0.00557 SiT2 0.28960 0.17200 0.80821 0.85750 0.00570 AlT2 0.28960 0.17200 0.80821 0.14250 0.00570 O1 0.10962 0.08564 0.21880 1.00000 0.00785 O2 0.11978 0.17135 0.72712 1.00000 0.00773 O3 0.10625 0.00000 0.71453 0.34000 0.01089 F3 0.10625 0.00000 0.71453 0.65500 0.01089 Cl3 0.10625 0.00000 0.71453 0.00500 0.01089 O4 0.36481 0.24920 0.78973 1.00000 0.01001 O5 0.34894 0.13711 0.10513 1.00000 0.01178 O6 0.34560 0.11700 0.60216 1.00000 0.01089 O7 0.34273 0.00000 0.28313 1.00000 0.01292 H 0.19118 0.00000 0.75125 0.34000 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 0.03082 0.03292 0.02771 0.00000 0.01946 0.00000 KA 0.03082 0.03292 0.02771 0.00000 0.01946 0.00000 NaAm 0.02116 0.04115 0.01953 0.00000 0.00936 0.00000 KAm 0.02116 0.04115 0.01953 0.00000 0.00936 0.00000 NaA2 0.04553 0.01317 0.06663 0.00000 0.05099 0.00000 KA2 0.04553 0.01317 0.06663 0.00000 0.05099 0.00000 MgM1 0.00828 0.00658 0.00554 0.00000 0.00271 0.00000 AlM1 0.00828 0.00658 0.00554 0.00000 0.00271 0.00000 Fe3+M1 0.00828 0.00658 0.00554 0.00000 0.00271 0.00000 TiM1 0.00828 0.00658 0.00554 0.00000 0.00271 0.00000 ZnM1 0.00828 0.00658 0.00554 0.00000 0.00271 0.00000 Fe2+M1 0.00828 0.00658 0.00554 0.00000 0.00271 0.00000 MnM1 0.00828 0.00658 0.00554 0.00000 0.00271 0.00000 MgM2 0.00690 0.00658 0.00607 0.00000 0.00246 0.00000 AlM2 0.00690 0.00658 0.00607 0.00000 0.00246 0.00000 Fe3+M2 0.00690 0.00658 0.00607 0.00000 0.00246 0.00000 TiM2 0.00690 0.00658 0.00607 0.00000 0.00246 0.00000 ZnM2 0.00690 0.00658 0.00607 0.00000 0.00246 0.00000 Fe2+M2 0.00690 0.00658 0.00607 0.00000 0.00246 0.00000 MnM2 0.00690 0.00658 0.00607 0.00000 0.00246 0.00000 MgM3 0.00782 0.00658 0.00646 0.00000 0.00172 0.00000 AlM3 0.00782 0.00658 0.00646 0.00000 0.00172 0.00000 Fe3+M3 0.00782 0.00658 0.00646 0.00000 0.00172 0.00000 TiM3 0.00782 0.00658 0.00646 0.00000 0.00172 0.00000 ZnM3 0.00782 0.00658 0.00646 0.00000 0.00172 0.00000 Fe2+M3 0.00782 0.00658 0.00646 0.00000 0.00172 0.00000 MnM3 0.00782 0.00658 0.00646 0.00000 0.00172 0.00000 CaM4 0.01242 0.00823 0.01161 0.00000 0.00714 0.00000 NaM4 0.01242 0.00823 0.01161 0.00000 0.00714 0.00000 CaM4' 4.30134 0.00000 0.00000 0.00000 0.00000 0.00000 NaM4' 4.30134 0.00000 0.00000 0.00000 0.00000 0.00000 SiT1 0.00552 0.00494 0.00554 0.00000 0.00148 0.00000 AlT1 0.00552 0.00494 0.00554 0.00000 0.00148 0.00000 SiT2 0.00552 0.00658 0.00528 0.00000 0.00172 0.00000 AlT2 0.00552 0.00658 0.00528 0.00000 0.00172 0.00000 O1 0.00736 0.00988 0.00660 -0.00087 0.00197 -0.00093 O2 0.00598 0.00988 0.00765 0.00000 0.00148 0.00000 O3 0.01150 0.01152 0.01055 0.00000 0.00370 0.00000 F3 0.01150 0.01152 0.01055 0.00000 0.00370 0.00000 Cl3 0.01150 0.01152 0.01055 0.00000 0.00370 0.00000 O4 0.01196 0.00823 0.01029 -0.00261 0.00443 -0.00047 O5 0.00874 0.01646 0.01003 0.00000 0.00172 0.00466 O6 0.00828 0.01317 0.01187 0.00000 0.00271 -0.00373 O7 0.01104 0.01152 0.01636 0.00000 0.00320 0.00000 H 4.59938 0.00000 0.00000 0.00000 0.00000 0.00000