data_global _chemical_name_mineral 'Sarcolite' loop_ _publ_author_name 'Giuseppetti G' 'Mazzi F' 'Tadini C' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 24 _journal_year 1977 _journal_page_first 1 _journal_page_last 21 _publ_section_title ; The crystal structure of sarcolite ; _database_code_amcsd 0015662 _chemical_compound_source 'Vesuvius volcano, Bay of Naples, Italy' _chemical_formula_sum 'Na3.52 Ca12 Al8 Si12.5 O55.64 P.5 C.92 Cl.08' _cell_length_a 12.343 _cell_length_b 12.343 _cell_length_c 15.463 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2355.783 _exptl_crystal_density_diffrn 2.888 _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 Na1 0.00000 0.00000 0.28210 1.00000 0.01646 Na2 0.00000 0.50000 0.25000 0.76000 0.10689 Ca1 0.26960 0.40080 0.00000 1.00000 0.01343 Ca2 0.07630 0.20840 0.13490 1.00000 0.01216 Al 0.37550 0.18790 0.14230 1.00000 0.01418 Si1 0.37100 0.01020 0.00000 1.00000 0.00735 Si2 0.24460 0.39010 0.20170 1.00000 0.00709 O1 0.00000 0.50000 0.00000 1.00000 0.05167 O2 0.10400 0.30810 0.00000 1.00000 0.02267 O3 0.33530 0.07150 0.08730 1.00000 0.01444 O4 0.22220 0.48850 0.13410 1.00000 0.01634 O5 0.27820 0.29130 0.13610 1.00000 0.01494 O6 0.16510 0.08000 0.22700 1.00000 0.01216 O7 0.13030 0.35090 0.24440 1.00000 0.01469 O8 0.39460 0.25080 0.00000 0.72000 0.03521 O9 0.03800 0.11800 0.00000 0.12500 0.01900 O10 0.10000 -0.07400 0.00000 0.12500 0.01900 O11 -0.06900 -0.02200 0.08000 0.12500 0.01900 O12 0.09300 0.04500 0.05800 0.25000 0.01900 O13 0.50000 0.55500 0.07100 0.11500 0.01900 O14 0.53900 0.53900 0.07100 0.11500 0.01900 O15 0.46200 0.40500 0.00000 0.23000 0.01900 Si3 0.00000 0.00000 0.00000 0.50000 0.00709 P3 0.00000 0.00000 0.00000 0.50000 0.00709 C 0.51300 0.49500 0.00000 0.23000 0.01900 Cl 0.50000 0.50000 0.00000 0.08000 0.01900 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 Na1 -0.00695 -0.00695 0.04966 0.00000 0.00000 0.00000 Na2 0.01081 0.01081 0.30041 0.00000 0.00000 0.00000 Ca1 0.01466 0.01621 0.00848 0.00000 0.00000 0.00000 Ca2 0.01312 0.01003 0.01332 0.00000 -0.00290 0.00000 Al 0.00463 0.00849 0.02907 0.00077 0.00097 -0.00967 Si1 0.00926 0.00772 0.00485 0.00309 0.00000 0.00000 Si2 0.00772 0.00540 0.00848 0.00000 0.00097 -0.00097 O1 0.09185 0.01158 0.05209 -0.02393 0.00000 0.00000 O2 0.00772 0.04477 0.01575 0.00154 0.00000 0.00000 O3 0.01852 0.01544 0.00969 -0.00386 0.00483 -0.00483 O4 0.02547 0.00695 0.01696 0.00540 0.00097 0.00000 O5 0.01775 0.00926 0.01817 0.00309 -0.00193 -0.00290 O6 0.01003 0.01081 0.01575 0.00000 -0.00097 -0.00097 O7 0.01158 0.01466 0.01817 -0.00386 0.00000 0.00000 O8 0.01003 0.02161 0.07268 0.00540 0.00000 0.00000 Si3 0.00772 0.00772 0.00606 0.00000 0.00000 0.00000 P3 0.00772 0.00772 0.00606 0.00000 0.00000 0.00000