data_global _chemical_name_mineral 'Melilite' loop_ _publ_author_name 'Armbruster T' 'Rothlisberger F' _journal_name_full 'American Mineralogist' _journal_volume 75 _journal_year 1990 _journal_page_first 963 _journal_page_last 969 _publ_section_title ; Crystal growth and structures of mixed-anion silicates-germanates: Ca5[(Ge,Si)2O7][(Ge,Si)O4] and Na2Ca6[Si2O7][SiO4]2 sample Na2Ca6Si4O15 ; _database_code_amcsd 0001319 _chemical_formula_sum 'Na2.05 Ca5.95 Si4 O15' _cell_length_a 5.525 _cell_length_b 17.413 _cell_length_c 14.489 _cell_angle_alpha 90 _cell_angle_beta 90.57 _cell_angle_gamma 90 _cell_volume 1393.872 _exptl_crystal_density_diffrn 3.040 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,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 Na1 0.71740 0.43889 0.45160 0.37000 ? Ca1 0.71740 0.43889 0.45160 0.63000 ? Na2 0.24810 0.27550 0.15490 0.68000 ? Ca2 0.24810 0.27550 0.15490 0.32000 ? Na3 0.22740 0.65030 0.29850 1.00000 ? Ca1 0.24460 0.74221 0.98536 1.00000 ? Ca2 0.19480 0.56255 0.09917 1.00000 ? Ca3 0.70490 0.73337 0.12063 1.00000 ? Ca4 0.28880 0.56823 0.85372 1.00000 ? Ca5 0.25380 0.44438 0.29060 1.00000 ? Si1 0.73020 0.59724 0.98371 1.00000 ? Si2 0.20440 0.80792 0.21690 1.00000 ? Si3 0.72570 0.57795 0.26770 1.00000 ? Si4 0.78120 0.61555 0.47100 1.00000 ? O1 0.68650 0.56390 0.38050 1.00000 ? O2 0.47000 0.63460 0.00730 1.00000 ? O3 0.48000 0.54640 0.22020 1.00000 ? O4 -0.06220 0.65810 0.01630 1.00000 ? O5 0.25980 0.41710 0.12720 1.00000 ? O6 0.05560 0.85630 0.95570 1.00000 ? O7 0.29020 0.73820 0.15090 1.00000 ? O8 -0.04370 0.52870 0.23420 1.00000 ? O9 0.35710 0.61320 0.69750 1.00000 ? O10 0.22450 0.48320 0.96430 1.00000 ? O11a 0.21700 0.71180 0.82820 0.52000 0.01013 O11d 0.28200 0.71110 0.82590 0.48000 0.01140 O12 0.60140 0.81280 0.98650 1.00000 ? O13 0.91750 0.82480 0.20090 1.00000 ? O14 0.77030 0.66800 0.25390 1.00000 ? O15a 0.19900 0.45060 0.44930 0.38000 0.00633 O15b 0.26800 0.44920 0.44950 0.62000 0.01393 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 0.02160 0.01150 0.01350 0.00150 -0.00530 0.00010 Ca1 0.02160 0.01150 0.01350 0.00150 -0.00530 0.00010 Na2 0.02950 0.01220 0.01540 0.00220 0.00520 0.00340 Ca2 0.02950 0.01220 0.01540 0.00220 0.00520 0.00340 Na3 0.02200 0.01540 0.02240 0.00020 0.00360 -0.00610 Ca1 0.00890 0.00830 0.01120 0.00060 0.00080 0.00080 Ca2 0.00980 0.01460 0.00800 0.00040 0.00010 0.00260 Ca3 0.01290 0.01030 0.01030 0.00000 0.00080 0.00010 Ca4 0.01550 0.01220 0.00990 -0.00140 -0.00030 0.00240 Ca5 0.00980 0.00890 0.00790 0.00040 0.00060 0.00120 Si1 0.00660 0.00640 0.00610 0.00020 0.00000 0.00030 Si2 0.01050 0.00860 0.00540 0.00000 0.00010 -0.00060 Si3 0.00660 0.00630 0.00600 -0.00060 0.00030 0.00040 Si4 0.00920 0.00690 0.00700 0.00020 0.00030 -0.00070 O1 0.01700 0.01280 0.00570 -0.00520 0.00120 -0.00100 O2 0.00720 0.01170 0.01900 0.00320 0.00370 0.00160 O3 0.00830 0.01350 0.01060 -0.00180 -0.00190 0.00140 O4 0.00970 0.01200 50.01700 -0.00290 -0.00090 -0.00380 O5 0.02400 0.01300 0.00720 0.00010 0.00080 -0.00070 O6 0.01300 0.01600 0.01800 0.00420 -0.00060 0.00030 O7 0.01900 0.01800 0.01200 0.00450 0.00140 -0.00550 O8 0.00980 0.01900 0.01200 0.00550 0.00130 0.00200 O9 0.01600 0.01600 0.01300 0.00830 0.00090 -0.00040 O10 0.01510 0.00990 0.01300 0.00180 -0.00060 0.00280 O12 0.02000 0.02100 0.02400 -0.01120 -0.00410 0.00940 O13 0.01130 0.01100 0.02300 0.00100 -0.00110 -0.00030 O14 0.02900 0.00880 0.01400 -0.00500 -0.00190 0.00210