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 = 505 C Note: 32.9% Meionite, 67.1% Marialite ; _database_code_amcsd 0006238 _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 12.1335 _cell_length_b 12.1335 _cell_length_c 7.5801 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1115.956 _exptl_crystal_density_diffrn 2.750 _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 0.61760 0.54100 0.75380 0.31000 0.06200 Na 0.61760 0.54100 0.75380 0.69000 0.06200 Si1 0.58820 0.66200 0.24270 1.00000 0.02190 Al2 0.90980 0.16760 0.05410 0.87000 0.02190 Si2 0.90980 0.16760 0.05410 0.13000 0.02190 Al3 0.66770 0.08710 0.96250 0.02000 0.02190 Si3 0.66770 0.08710 0.96250 0.98000 0.02190 O1 0.70920 0.60610 0.24490 1.00000 0.03300 O2 0.94410 0.13330 0.27150 1.00000 0.03300 O3 0.59240 0.18700 0.02950 1.00000 0.03300 O4 0.79660 0.10640 0.97050 1.00000 0.03300 O5 0.51430 0.61810 0.07940 1.00000 0.03300 O6 0.63380 0.97440 0.07720 1.00000 0.03300 O7 0.82660 0.67030 0.74900 1.00000 0.10800 C 0.75000 0.75000 0.75000 0.24000 0.10800 Cl 0.75000 0.75000 0.75000 0.76000 0.10800