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 = 405 C Note: 32.9% Meionite, 67.1% Marialite ; _database_code_amcsd 0006237 _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 12.1172 _cell_length_b 12.1172 _cell_length_c 7.5800 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1112.945 _exptl_crystal_density_diffrn 2.757 _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 0.61740 0.54030 0.75020 0.31000 0.05800 Na 0.61740 0.54030 0.75020 0.69000 0.05800 Si1 0.58810 0.66160 0.24280 1.00000 0.01980 Al2 0.90950 0.16770 0.05340 0.87000 0.01980 Si2 0.90950 0.16770 0.05340 0.13000 0.01980 Al3 0.66700 0.08730 0.96270 0.02000 0.01980 Si3 0.66700 0.08730 0.96270 0.98000 0.01980 O1 0.70910 0.60580 0.25290 1.00000 0.02900 O2 0.94430 0.13260 0.27150 1.00000 0.02900 O3 0.59330 0.18610 0.03020 1.00000 0.02900 O4 0.79570 0.10520 0.97020 1.00000 0.02900 O5 0.51520 0.61620 0.07760 1.00000 0.02900 O6 0.63410 0.97470 0.07710 1.00000 0.02900 O7 0.82650 0.67030 0.74900 1.00000 0.10300 C 0.75000 0.75000 0.75000 0.24000 0.10300 Cl 0.75000 0.75000 0.75000 0.76000 0.10300