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 J9698 ; _database_code_amcsd 0020429 _chemical_compound_source 'Edenville, Orange County, New York, USA' _chemical_formula_sum 'Ca2.01 Na.8 K.11 Mg4.21 Al1.86 Ti.05 Fe.21 Si6.6 O22.58 (F1.41 Cl.01 H.58)' _cell_length_a 9.849 _cell_length_b 17.973 _cell_length_c 5.2867 _cell_angle_alpha 90 _cell_angle_beta 105.17 _cell_angle_gamma 90 _cell_volume 903.221 _exptl_crystal_density_diffrn 3.104 _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 CaA 0.00000 0.50000 0.00000 0.00200 0.01431 NaA 0.00000 0.50000 0.00000 0.16000 0.01431 KA 0.00000 0.50000 0.00000 0.02200 0.01431 CaAm 0.04390 0.50000 0.09781 0.00200 0.03508 NaAm 0.04390 0.50000 0.09781 0.16000 0.03508 KAm 0.04390 0.50000 0.09781 0.02200 0.03508 CaA2 0.00000 0.47334 0.00000 0.00200 0.03521 NaA2 0.00000 0.47334 0.00000 0.16000 0.03521 KA2 0.00000 0.47334 0.00000 0.02200 0.03521 MgM1 0.00000 0.08902 0.50000 0.84200 0.00747 AlM1 0.00000 0.08902 0.50000 0.09200 0.00747 TiM1 0.00000 0.08902 0.50000 0.01000 0.00747 FeM1 0.00000 0.08902 0.50000 0.04200 0.00747 MgM2 0.00000 0.17586 0.00000 0.84200 0.00709 AlM2 0.00000 0.17586 0.00000 0.09200 0.00709 TiM2 0.00000 0.17586 0.00000 0.01000 0.00709 FeM2 0.00000 0.17586 0.00000 0.04200 0.00709 MgM3 0.00000 0.00000 0.00000 0.84200 0.00773 AlM3 0.00000 0.00000 0.00000 0.09200 0.00773 TiM3 0.00000 0.00000 0.00000 0.01000 0.00773 FeM3 0.00000 0.00000 0.00000 0.04200 0.00773 CaM4 0.00000 0.27913 0.50000 1.00000 0.00975 SiT1 0.28097 0.08495 0.30239 0.82500 0.00595 AlT1 0.28097 0.08495 0.30239 0.17500 0.00595 SiT2 0.29018 0.17274 0.81150 0.82500 0.00633 AlT2 0.29018 0.17274 0.81150 0.17500 0.00633 O1 0.10789 0.08660 0.21813 1.00000 0.00899 O2 0.11909 0.17190 0.73121 1.00000 0.00849 O-H3 0.10565 0.00000 0.71408 0.29000 0.01115 F3 0.10565 0.00000 0.71408 0.70500 0.01115 Cl3 0.10565 0.00000 0.71408 0.00500 0.01115 O4 0.36574 0.25033 0.79079 1.00000 0.01089 O5 0.34988 0.13859 0.10929 1.00000 0.01191 O6 0.34506 0.11758 0.60568 1.00000 0.01153 O7 0.34247 0.00000 0.28354 1.00000 0.01355 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 CaA 0.01144 0.01636 0.01886 0.00000 0.01130 0.00000 NaA 0.01144 0.01636 0.01886 0.00000 0.01130 0.00000 KA 0.01144 0.01636 0.01886 0.00000 0.01130 0.00000 CaAm 0.02564 0.04746 0.03192 0.00000 0.00786 0.00000 NaAm 0.02564 0.04746 0.03192 0.00000 0.00786 0.00000 KAm 0.02564 0.04746 0.03192 0.00000 0.00786 0.00000 CaA2 0.04120 0.01636 0.06766 0.00000 0.04865 0.00000 NaA2 0.04120 0.01636 0.06766 0.00000 0.04865 0.00000 KA2 0.04120 0.01636 0.06766 0.00000 0.04865 0.00000 MgM1 0.00778 0.00655 0.00725 0.00000 0.00147 0.00000 AlM1 0.00778 0.00655 0.00725 0.00000 0.00147 0.00000 TiM1 0.00778 0.00655 0.00725 0.00000 0.00147 0.00000 FeM1 0.00778 0.00655 0.00725 0.00000 0.00147 0.00000 MgM2 0.00641 0.00655 0.00778 0.00000 0.00123 0.00000 AlM2 0.00641 0.00655 0.00778 0.00000 0.00123 0.00000 TiM2 0.00641 0.00655 0.00778 0.00000 0.00123 0.00000 FeM2 0.00641 0.00655 0.00778 0.00000 0.00123 0.00000 MgM3 0.00778 0.00655 0.00752 0.00000 0.00049 0.00000 AlM3 0.00778 0.00655 0.00752 0.00000 0.00049 0.00000 TiM3 0.00778 0.00655 0.00752 0.00000 0.00049 0.00000 FeM3 0.00778 0.00655 0.00752 0.00000 0.00049 0.00000 CaM4 0.01053 0.00818 0.01134 0.00000 0.00491 0.00000 SiT1 0.00458 0.00655 0.00659 0.00000 0.00025 0.00000 AlT1 0.00458 0.00655 0.00659 0.00000 0.00025 0.00000 SiT2 0.00504 0.00655 0.00659 0.00000 0.00123 0.00046 AlT2 0.00504 0.00655 0.00659 0.00000 0.00123 0.00046 O1 0.00778 0.01146 0.00791 -0.00260 0.00147 -0.00186 O2 0.00595 0.00818 0.00976 0.00000 0.00000 0.00046 O-H3 0.01099 0.00982 0.01200 0.00000 0.00221 0.00000 F3 0.01099 0.00982 0.01200 0.00000 0.00221 0.00000 Cl3 0.01099 0.00982 0.01200 0.00000 0.00221 0.00000 O4 0.01190 0.00982 0.01240 -0.00173 0.00491 -0.00046 O5 0.00870 0.01636 0.01042 0.00087 0.00049 0.00465 O6 0.00778 0.01309 0.01345 0.00000 0.00197 -0.00372 O7 0.01053 0.01146 0.01794 0.00000 0.00123 0.00000