data_global _chemical_name_mineral 'Pargasite' loop_ _publ_author_name 'Oberti R' 'Vannucci R' 'Zanetti A' 'Tiepolo M' 'Brumm R C' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 2000 _journal_page_first 407 _journal_page_last 419 _publ_section_title ; A Crystal Chemical re-evaluation of amphibole/melt and amphibole/clinopyroxene DTi values in petrogenetic studies SAMPLE 18 ; _database_code_amcsd 0002368 _chemical_formula_sum 'O23.98 F.02 Si5.84 Al2.66 Ti.65 Mg3.97 Ca1.8 Na1.41 K.33 H2' _cell_length_a 9.903 _cell_length_b 18.000 _cell_length_c 5.304 _cell_angle_alpha 90 _cell_angle_beta 105.44 _cell_angle_gamma 90 _cell_volume 911.337 _exptl_crystal_density_diffrn 3.159 _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 O1 0.10687 0.08686 0.21900 1.00000 ? O2 0.11809 0.17208 0.73087 1.00000 ? O3 0.10702 0.00000 0.71606 0.30000 ? F3 0.10702 0.00000 0.71606 0.01000 ? O-h3 0.10702 0.00000 0.71606 0.69000 ? O4 0.36601 0.25041 0.78847 1.00000 ? O5 0.34956 0.14012 0.11485 1.00000 ? O6 0.34451 0.11543 0.61274 1.00000 ? O7 0.34026 0.00000 0.27738 1.00000 ? SiT1 0.28091 0.08533 0.30487 0.73000 ? AlT1 0.28091 0.08533 0.30487 0.27000 ? SiT2 0.29005 0.17273 0.81334 0.73000 ? AlT2 0.29005 0.17273 0.81334 0.27000 ? AlM1 0.00000 0.08684 0.50000 0.10000 ? TiM1 0.00000 0.08684 0.50000 0.13000 ? MgM1 0.00000 0.08684 0.50000 0.77000 ? AlM2 0.00000 0.17703 0.00000 0.10000 ? TiM2 0.00000 0.17703 0.00000 0.13000 ? MgM2 0.00000 0.17703 0.00000 0.77000 ? AlM3 0.00000 0.00000 0.00000 0.10000 ? TiM3 0.00000 0.00000 0.00000 0.13000 ? MgM3 0.00000 0.00000 0.00000 0.77000 ? MgM4 0.00000 0.27956 0.50000 0.06000 ? CaM4 0.00000 0.27956 0.50000 0.90000 ? NaM4 0.00000 0.27956 0.50000 0.04000 ? NaA 0.00000 0.50000 0.00000 0.27000 ? KA 0.00000 0.50000 0.00000 0.07000 ? NaAM 0.04190 0.50000 0.08869 0.27000 ? KAM 0.04190 0.50000 0.08869 0.07000 ? NaA2 0.00000 0.46894 0.00000 0.26000 ? KA2 0.00000 0.46894 0.00000 0.06000 ? H 0.20378 0.00000 0.78892 1.00000 0.00891 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 O1 0.00785 0.01149 0.00980 -0.00174 0.00173 -0.00047 O2 0.00831 0.01149 0.01033 0.00000 0.00247 0.00093 O3 0.00877 0.01149 0.01337 0.00000 0.00247 0.00000 F3 0.00877 0.01149 0.01337 0.00000 0.00247 0.00000 O-h3 0.00877 0.01149 0.01337 0.00000 0.00247 0.00000 O4 0.01523 0.01149 0.01218 -0.00174 0.00519 0.00000 O5 0.01062 0.01641 0.01364 0.00000 0.00247 0.00513 O6 0.00969 0.01806 0.01536 0.00087 0.00198 -0.00606 O7 0.01293 0.01313 0.02264 0.00000 0.00346 0.00000 SiT1 0.00600 0.00657 0.00715 -0.00087 0.00148 -0.00047 AlT1 0.00600 0.00657 0.00715 -0.00087 0.00148 -0.00047 SiT2 0.00554 0.00657 0.00622 -0.00087 0.00148 0.00000 AlT2 0.00554 0.00657 0.00622 -0.00087 0.00148 0.00000 AlM1 0.01016 0.01641 0.00821 0.00000 0.00396 0.00000 TiM1 0.01016 0.01641 0.00821 0.00000 0.00396 0.00000 MgM1 0.01016 0.01641 0.00821 0.00000 0.00396 0.00000 AlM2 0.00785 0.00821 0.00781 0.00000 0.00247 0.00000 TiM2 0.00785 0.00821 0.00781 0.00000 0.00247 0.00000 MgM2 0.00785 0.00821 0.00781 0.00000 0.00247 0.00000 AlM3 0.01062 0.00657 0.00914 0.00000 -0.00025 0.00000 TiM3 0.01062 0.00657 0.00914 0.00000 -0.00025 0.00000 MgM3 0.01062 0.00657 0.00914 0.00000 -0.00025 0.00000 MgM4 0.01246 0.00985 0.01126 0.00000 0.00618 0.00000 CaM4 0.01246 0.00985 0.01126 0.00000 0.00618 0.00000 NaM4 0.01246 0.00985 0.01126 0.00000 0.00618 0.00000 NaA 0.02123 0.03939 0.02317 0.00000 0.01360 0.00000 KA 0.02123 0.03939 0.02317 0.00000 0.01360 0.00000 NaAM 0.03139 0.03611 0.02860 0.00000 0.02102 0.00000 KAM 0.03139 0.03611 0.02860 0.00000 0.02102 0.00000 NaA2 0.02770 0.02626 0.04542 0.00000 0.02423 0.00000 KA2 0.02770 0.02626 0.04542 0.00000 0.02423 0.00000