data_global _chemical_name_mineral 'Scapolite' loop_ _publ_author_name 'Sokolova E' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 1527 _journal_page_last 1554 _publ_section_title ; The crystal chemistry of the scapolite-group minerals. I. crystal structure and long-range order Note: S17 ; _database_code_amcsd 0006230 _chemical_compound_source 'Monte Somma, Italy' _chemical_formula_sum '(Ca3.52 Na.32 K.16) (Al5.48 Si6.52) O47 Cl.07 C3.64 S.02' _cell_length_a 12.2050 _cell_length_b 12.2050 _cell_length_c 7.5816 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1129.370 _exptl_crystal_density_diffrn 3.777 _symmetry_space_group_name_H-M 'I 4/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Ca 0.35665 0.28132 0.00000 0.88000 0.02630 Na 0.35665 0.28132 0.00000 0.08000 0.02630 K 0.35665 0.28132 0.00000 0.04000 0.02630 Al2 0.16063 0.09218 0.00000 0.35000 0.01030 Si1 0.16063 0.09218 0.00000 0.65000 0.01030 Si2 0.15994 0.41322 0.20703 0.49000 0.01110 Al2 0.15994 0.41322 0.20703 0.51000 0.01110 O1 0.04140 0.15230 0.00000 1.00000 0.02010 O2 0.18680 0.37300 0.00000 1.00000 0.01790 O3 0.44950 0.15060 0.20590 1.00000 0.02020 O4 0.26630 0.36460 0.67420 1.00000 0.02250 O7 0.12200 0.01800 0.50000 1.00000 0.02800 O8 -0.04300 0.08800 0.50000 1.00000 0.05300 O9 -0.01800 -0.09600 0.50000 1.00000 0.04700 Cl 0.00000 0.00000 0.50000 0.07000 0.15000 C 0.01500 0.00200 0.50000 0.91000 0.04000 O12 0.01500 0.00200 0.50000 0.91000 0.04000 O13 0.01500 0.00200 0.50000 0.91000 0.04000 O14 0.01500 0.00200 0.50000 0.91000 0.04000 S 0.00000 0.00000 0.50000 0.02000 0.15000 O15 0.00000 0.00000 0.50000 0.02000 0.15000 O16 0.00000 0.00000 0.50000 0.02000 0.15000 O17 0.00000 0.00000 0.50000 0.02000 0.15000 O18 0.00000 0.00000 0.50000 0.02000 0.15000