data_global _chemical_name_mineral 'Pargasite' loop_ _publ_author_name 'Raudsepp M' 'Turnock A C' 'Hawthorne F C' 'Sherriff B L' 'Hartman J S' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 580 _journal_page_last 593 _publ_section_title ; Characterization of synthetic pargasitic amphiboles (NaCa2Mg4M3+Si6Al2O22(OH,F)2; M3+ = Al,Cr,Ga,Sc,In) by infrared spectroscopy, Rietveld structure refinement, and 27Al, 29Si, and 19F MAS NMR spectroscopy Sample: ScPA-A5 ; _database_code_amcsd 0001081 _chemical_formula_sum 'O24 (Si6 Al2) Mg4.37 Sc.63 Ca2 Na H2' _cell_length_a 9.9405 _cell_length_b 18.094 _cell_length_c 5.2986 _cell_angle_alpha 90 _cell_angle_beta 105.364 _cell_angle_gamma 90 _cell_volume 918.965 _exptl_crystal_density_diffrn 3.058 _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 0.11700 0.09350 0.23300 1.00000 0.01013 O2 0.10800 0.17410 0.71200 1.00000 0.01013 O-H3 0.10900 0.00000 0.71300 1.00000 0.01013 O4 0.35200 0.24950 0.77000 1.00000 0.01013 O5 0.35400 0.14010 0.11900 1.00000 0.01393 O6 0.34400 0.10910 0.63800 1.00000 0.01393 O7 0.34800 0.00000 0.29000 1.00000 0.01520 SiT1 0.28240 0.08200 0.30300 0.75000 0.00507 AlT1 0.28240 0.08200 0.30300 0.25000 0.00507 SiT2 0.28800 0.16820 0.81100 0.75000 0.00507 AlT2 0.28800 0.16820 0.81100 0.25000 0.00507 MgM1 0.00000 0.08650 0.50000 1.00000 0.00760 MgM2 0.00000 0.17510 0.00000 0.78900 0.00760 ScM2 0.00000 0.17510 0.00000 0.21100 0.00760 MgM3 0.00000 0.00000 0.00000 0.79200 0.00760 ScM3 0.00000 0.00000 0.00000 0.20800 0.00760 CaM4 0.00000 0.28110 0.50000 1.00000 0.01140 NaA 0.00000 0.50000 0.00000 1.00000 0.02913