data_global _chemical_name_mineral 'Marialite' loop_ _publ_author_name 'Antao S M' 'Hassan I' _journal_name_full 'The Canadian Mineralogist' _journal_volume 49 _journal_year 2011 _journal_page_first 581 _journal_page_last 586 _publ_section_title ; Complete Al-Si order in scapolite Me37.5, ideally Ca3Na5[Al8Si16O48]Cl(CO3), and implications for antiphase domain boundaries (APBs) ; _database_code_amcsd 0018479 _chemical_compound_source 'Lake Clear, Ontario, Canada' _chemical_formula_sum 'Cl.55 S.04 C.409 Fe.012 Sr.016 Ca1.352 Na2.188 K.16 Si8 Al4 O25.388' _cell_length_a 12.07899 _cell_length_b 12.07899 _cell_length_c 7.583467 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1106.443 _exptl_crystal_density_diffrn 2.633 _symmetry_space_group_name_H-M 'P 42/n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,1/2-x,1/2-z' '-y,1/2+x,1/2+z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '1/2-y,x,1/2-z' '1/2+y,-x,1/2+z' '-x,-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 ClA 0.75000 0.75000 0.75000 0.55000 0.05710 SA 0.75000 0.75000 0.75000 0.04000 0.05710 CA 0.75000 0.75000 0.75000 0.40900 0.05710 FeM 0.61414 0.53529 0.76320 0.00300 0.02010 SrM 0.61414 0.53529 0.76320 0.00400 0.02010 CaM 0.61414 0.53529 0.76320 0.33800 0.02010 NaM 0.61414 0.53529 0.76320 0.54700 0.02010 KM 0.61414 0.53529 0.76320 0.04000 0.02010 Si1 0.58983 0.65957 0.24850 1.00000 0.00770 Al2 0.91010 0.16590 0.04940 1.00000 0.00890 Si3 0.66266 0.08550 0.96160 1.00000 0.00890 O1 0.70850 0.59970 0.25160 1.00000 0.01780 O2 0.94370 0.12510 0.26410 1.00000 0.01780 O3 0.60130 0.19010 0.04310 1.00000 0.02210 O4 0.79450 0.09890 0.96580 1.00000 0.01820 O5 0.52020 0.61740 0.07850 1.00000 0.02090 O6 0.62450 0.97840 0.07250 1.00000 0.02340 O7C 0.84520 0.79500 0.80020 0.34700 0.05710