data_global _chemical_name_mineral 'Marialite' loop_ _publ_author_name 'Antao S M' 'Hassan I' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 1577 _journal_page_last 1591 _publ_section_title ; Increase in Al-Si and Na-Ca disorder with temperature in scapolite Me32.9 Note: T = 305 C Note: 32.9% Meionite, 67.1% Marialite ; _database_code_amcsd 0006236 _chemical_compound_source 'Monmouth Township, Ontario, Canada' _chemical_formula_sum '(Ca1.24 Na2.76) Si8.44 Al3.56 O28 (C.24 Cl.76)' _cell_length_a 12.1025 _cell_length_b 12.1025 _cell_length_c 7.5804 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1110.305 _exptl_crystal_density_diffrn 2.764 _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 Ca 0.61700 0.53940 0.74350 0.31000 0.05200 Na 0.61700 0.53940 0.74350 0.69000 0.05200 Si1 0.58830 0.66150 0.24520 1.00000 0.01860 Al2 0.90960 0.16780 0.05010 0.87000 0.01860 Si2 0.90960 0.16780 0.05010 0.13000 0.01860 Al3 0.66660 0.08720 0.96100 0.02000 0.01860 Si3 0.66660 0.08720 0.96100 0.98000 0.01860 O1 0.70910 0.60480 0.26020 1.00000 0.02600 O2 0.94430 0.13190 0.27340 1.00000 0.02600 O3 0.59400 0.18570 0.03330 1.00000 0.02600 O4 0.79570 0.10440 0.97100 1.00000 0.02600 O5 0.51670 0.61530 0.07250 1.00000 0.02600 O6 0.63290 0.97540 0.07980 1.00000 0.02600 O7 0.81920 0.66440 0.74600 1.00000 0.09600 C 0.75000 0.75000 0.75000 0.24000 0.09600 Cl 0.75000 0.75000 0.75000 0.76000 0.09600