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 Moore, Sen Gupta, Schlemper ; _database_code_amcsd 0001129 _chemical_formula_sum 'Si54.16 O202.96 C16 Y24 K10.4 Na8.26 H14.8' _cell_length_a 23.994 _cell_length_b 23.994 _cell_length_c 17.512 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 10081.868 _exptl_crystal_density_diffrn 2.538 _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 Si1 0.24140 0.15100 0.41280 1.00000 Si2 0.26970 0.06350 0.29450 1.00000 Si3 0.21880 0.06300 0.13390 1.00000 O1 0.23710 0.09350 0.36440 1.00000 O2 0.22350 0.06190 0.22640 1.00000 O3 0.30180 0.17800 0.40340 1.00000 O4 0.26820 0.09700 0.09580 1.00000 O5 0.32470 0.09580 0.26950 1.00000 O6 0.15950 0.08750 0.11600 1.00000 O7 0.19120 0.19120 0.38480 1.00000 O8 0.22970 0.13220 0.50000 1.00000 O9 0.28070 0.00000 0.32050 1.00000 O10 0.22000 0.00000 0.10330 1.00000 C1 0.40020 0.00000 0.15820 1.00000 O11 0.42610 0.04690 0.17130 1.00000 O12 0.35290 0.00000 0.13150 1.00000 C2 0.37090 0.09230 0.50000 1.00000 O13 0.35960 0.06930 0.43530 1.00000 O14 0.39320 0.14110 0.50000 1.00000 O-H1 0.24730 0.24730 0.50000 1.00000 OW1 0.12640 0.12640 0.27820 1.00000 OW2 0.50000 0.00000 0.00000 1.00000 Y1 0.35560 0.11520 0.14680 1.00000 Y2 0.26790 0.16180 0.00000 1.00000 K1 0.27040 0.00000 0.50000 1.00000 K2 0.30570 0.00000 0.00000 1.00000 Na1 0.50000 0.00000 0.25000 1.00000 SiT1D 0.13360 0.13360 0.06220 0.38000 SiT2D 0.09860 0.09860 0.09050 0.39000 K1D 0.21580 0.21580 0.20570 0.30000 Na1D 0.41810 0.00000 0.39240 0.45000 Na2D 0.39000 0.00000 0.35850 0.28000 Na3D 0.00000 0.00000 0.00000 0.42000 O-H1D 0.18590 0.18590 0.07720 0.49000 O-H2D 0.05320 0.05320 0.12700 0.30000 O-H3D 0.14410 0.10860 0.00000 0.13000 O4D 0.09830 0.09830 0.00000 0.54000 O-H5D 0.10360 0.00000 0.00000 0.36000 O-H6D 0.17330 0.17330 0.00000 0.50000 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 0.02290 0.00960 0.00800 0.00260 -0.00090 -0.00310 Si2 0.03770 0.00840 0.01010 -0.00280 0.00600 -0.00190 Si3 0.03200 0.00970 0.01330 -0.00130 0.00010 0.00050 O1 0.04670 0.02070 0.01000 -0.00100 0.01240 -0.01320 O2 0.04080 0.02750 0.01020 -0.00610 0.00190 -0.00170 O3 0.01720 0.01990 0.02460 0.00790 0.00020 -0.00740 O4 0.02660 0.01840 0.02020 0.00120 -0.00140 0.00490 O5 0.02560 0.01900 0.01730 -0.00500 0.00840 -0.00240 O6 0.02120 0.05190 0.08820 0.00700 -0.00760 0.02960 O7 0.01920 0.01920 0.00210 0.01350 -0.00620 -0.00620 O8 0.04850 0.01230 0.00560 -0.07800 0.00000 0.00000 O9 0.04900 0.00860 0.02010 0.00000 0.00390 0.00000 O10 0.08840 0.00490 0.01540 0.00000 -0.00210 0.00000 C1 0.02460 0.06600 0.04280 0.00000 -0.00400 0.00000 O11 0.04460 0.04350 0.06270 0.00040 0.00240 0.00030 O12 0.02880 0.15790 0.04230 0.00000 -0.01350 0.00000 C2 0.04990 0.05970 0.02190 0.02170 0.00000 0.00000 O13 0.05010 0.02820 0.01480 0.00830 -0.00530 -0.00360 O14 0.03560 0.02290 0.02450 -0.01010 0.00000 0.00000 O-H1 0.00830 0.00830 0.00050 0.00180 0.00000 0.00000 OW1 0.09040 0.09040 0.03280 0.06970 -0.04170 -0.04170 OW2 0.03450 0.03800 0.01780 0.00000 0.00000 0.00000 Y1 0.01670 0.02770 0.01130 0.00520 0.00000 0.00350 Y2 0.01810 0.01490 0.01140 0.00030 0.00000 0.00000 K1 0.04930 0.08540 0.04280 0.00000 0.00000 0.00000 K2 0.06620 0.06690 0.04110 0.00000 0.00000 0.00000 Na1 0.02580 0.02580 0.06790 0.00000 0.00000 0.00000 SiT1D 0.00370 0.00370 0.00130 0.00020 0.01460 0.01460 SiT2D 0.01340 0.01340 0.00710 -0.00740 -0.00320 -0.00320 K1D 0.15100 0.15100 0.09630 -0.06650 -0.00140 -0.00140 Na1D 0.02950 0.02360 0.05580 0.00000 0.00690 0.00000 Na2D 0.04960 0.00010 0.06180 0.00000 0.02010 0.00000 Na3D -0.03130 -0.03130 0.72570 0.00000 0.00000 0.00000 O-H1D 0.02860 0.02860 0.06630 -0.00490 0.03070 0.03070 O-H2D 0.03440 0.03440 0.03530 -0.05060 0.00540 0.00540 O-H3D 0.00010 0.01670 0.00010 -0.00470 0.00000 0.00000 O4D 0.04960 0.04960 0.00010 -0.02800 0.00000 0.00000 O-H5D 0.04290 0.00220 0.13540 0.00000 0.00000 0.00000 O-H6D 0.02220 0.02220 0.15460 0.00480 0.00000 0.00000