data_global _chemical_name_mineral 'Ashcroftine-(Y)' loop_ _publ_author_name 'Moore P B' 'Sen Gupta P K' 'Schlemper E O' 'Merlino S' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 1176 _journal_page_last 1189 _publ_section_title ; Ashcroftine, ca. K10Na10(Y,Ca)24(OH)4(CO3)16(Si56O140).16H2O, a structure with enormous polyanions Sample: investigated by Merlino ; _database_code_amcsd 0001130 _chemical_formula_sum 'Si25.92 O103.36 C8 (Y10.28 Ca1.72) K5 Na5.4 B2.08 H9.1' _cell_length_a 24.039 _cell_length_b 24.039 _cell_length_c 17.538 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 10134.745 _exptl_crystal_density_diffrn 2.498 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Si1 0.24170 0.15130 0.41270 1.00000 ? Si2 0.26960 0.06370 0.29400 1.00000 ? Si3 0.21860 0.06310 0.13380 1.00000 ? O1 0.23680 0.09430 0.36340 1.00000 ? O2 0.22470 0.06220 0.22560 1.00000 0.13130 O3 0.30160 0.17840 0.40250 1.00000 0.11050 O4 0.26840 0.09610 0.09500 1.00000 ? O5 0.32540 0.09520 0.27000 1.00000 ? O6 0.15910 0.08850 0.11530 1.00000 ? O7 0.19050 0.19050 0.38390 1.00000 ? O8 0.22930 0.13200 0.50000 1.00000 0.03120 O9 0.28110 0.00000 0.32150 1.00000 0.07700 O10 0.21890 0.00000 0.10140 1.00000 ? C1 0.40270 0.00000 0.15740 1.00000 ? O11 0.42710 0.04680 0.16980 1.00000 ? O12 0.35180 0.00000 0.13200 1.00000 ? C2 0.37090 0.09190 0.50000 1.00000 ? O13 0.35900 0.06860 0.43610 1.00000 ? O14 0.39440 0.13980 0.50000 1.00000 ? O-H1 0.24750 0.24750 0.50000 1.00000 ? OW1 0.12850 0.12850 0.27840 1.00000 ? OW2 0.50000 0.00000 0.00000 1.00000 ? Y1 0.35590 0.11450 0.14650 0.89000 ? Ca1 0.35590 0.11450 0.14650 0.11000 ? Y2 0.26770 0.16160 0.00000 0.79000 ? Ca2 0.26770 0.16160 0.00000 0.21000 ? K1 0.26960 0.00000 0.50000 1.00000 ? K2 0.30550 0.00000 0.00000 1.00000 ? Na1 0.50000 0.00000 0.25000 1.00000 ? SiT1D 0.13440 0.13440 0.06750 0.20000 0.02230 BT1D 0.13440 0.13440 0.06750 0.52000 0.02230 SiT2D 0.09860 0.09860 0.09010 0.28000 0.02580 K1D 0.21460 0.21460 0.20890 0.25000 ? Na1D 0.42100 0.00000 0.39460 0.50000 ? Na2D 0.39020 0.00000 0.36110 0.50000 ? Na3D 0.00000 0.00000 0.03220 0.40000 0.02660 O-H1D 0.18350 0.18350 0.07460 0.61000 ? O-H2D 0.05450 0.05450 0.12380 0.28000 ? O-H3D 0.14260 0.11240 0.00000 0.31000 0.07900 O4D 0.09480 0.09480 0.00000 0.63000 0.06230 O-H5D 0.10990 0.00000 0.00000 0.66000 ? O-H6D 0.17760 0.17760 0.00000 0.49000 ? 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 Si1 0.01750 0.01340 0.01090 0.00360 0.00040 -0.00160 Si2 0.02840 0.00990 0.01520 -0.00450 0.00660 -0.00200 Si3 0.02300 0.01190 0.02230 -0.00030 -0.00410 0.00070 O1 0.02310 0.01630 0.02230 -0.00410 0.00600 -0.00350 O2 0.03620 0.02450 0.02280 -0.00320 0.00180 -0.00580 O3 0.01790 0.02110 0.02580 0.00170 0.00150 -0.00340 O4 0.02880 0.02170 0.02530 0.00090 0.00140 0.00500 O5 0.02130 0.01940 0.02570 -0.00250 0.00770 -0.00350 O6 0.02490 0.04910 0.12100 -0.00540 -0.00830 0.03310 O7 0.01350 0.01350 0.02120 0.00530 -0.00290 -0.00290 O8 0.03520 0.01550 0.01530 -0.00480 0.00000 0.00000 O9 0.04390 0.01540 0.02320 0.00000 0.00550 0.00000 O10 0.08830 0.02020 0.02350 0.00000 -0.01200 0.00000 C1 0.03290 0.05210 0.02620 0.00000 -0.00230 0.00000 O11 0.04140 0.02930 0.06300 -0.00040 0.00110 0.00050 O12 0.02350 0.12020 0.05900 0.00000 -0.00540 0.00000 C2 0.02730 0.02330 0.02730 0.00340 0.00000 0.00000 O13 0.04680 0.02450 0.01800 0.00350 0.00290 -0.00040 O14 0.03030 0.01840 0.02360 -0.00440 0.00000 0.00000 O-H1 0.01470 0.01470 0.02670 0.00750 0.00000 0.00000 OW1 0.03860 0.03860 0.01570 0.02630 -0.02280 -0.02280 OW2 0.03040 0.06100 0.01890 0.00000 0.00000 0.00000 Y1 0.01290 0.01940 0.01250 0.00310 -0.00090 0.00290 Ca1 0.01290 0.01940 0.01250 0.00310 -0.00090 0.00290 Y2 0.01510 0.01270 0.01100 0.00050 0.00000 0.00000 Ca2 0.01510 0.01270 0.01100 0.00050 0.00000 0.00000 K1 0.05730 0.03640 0.04900 0.00000 0.00000 0.00000 K2 0.05050 0.06050 0.03760 0.00000 0.00000 0.00000 Na1 0.02060 0.02060 0.05930 0.00000 0.00000 0.00000 K1D 0.09300 0.09300 0.08970 -0.02790 -0.01160 -0.01160 Na1D 0.04040 0.05270 0.09050 0.00000 0.01910 0.00000 Na2D 0.05710 0.01480 0.13660 0.00000 -0.06290 0.00000