#------------------------------------------------------------------------------ #$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $ #$Revision: 255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9004471.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9004471 loop_ _publ_author_name 'Groat L A' _publ_section_title ; The crystal structure of gerenite-(Y), (Ca,Na)2(Y,REE)3Si6O18.2H2O, a cyclosilicate mineral ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 801 _journal_page_last 808 _journal_volume 36 _journal_year 1998 _chemical_formula_sum 'Si6 Y3 Ca2 O20 H4' _chemical_name_mineral Gerenite-(Y) _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.36 _cell_angle_beta 100.52 _cell_angle_gamma 116.57 _cell_length_a 9.257 _cell_length_b 9.684 _cell_length_c 5.520 _cell_volume 422.577 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si1 0.36470 0.25080 0.38250 Si2 0.11950 0.36800 0.10210 Si3 0.75950 0.12510 0.76880 Y1 0.50000 0.50000 0.00000 Y2 0.78140 0.36420 0.31710 Ca 0.62110 0.93290 0.17300 O1 0.66990 0.15540 0.97750 O2 0.59810 0.70880 0.31890 O3 0.52210 0.34370 0.26960 O4 0.96110 0.21830 0.88950 O5 0.76000 0.51450 0.03940 O6 0.70810 0.16250 0.50400 O7 0.05360 0.44440 0.30620 O8 0.29370 0.06440 0.27600 O9 0.22380 0.29350 0.24800 Wat 0.90810 0.99840 0.26750 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 0.01390 0.01380 0.00770 0.00840 0.00340 0.00320 Si2 0.01110 0.01320 0.00710 0.00640 0.00310 0.00020 Si3 0.01340 0.01740 0.00700 0.00970 0.00340 0.00160 Y1 0.03140 0.02380 0.01090 0.02170 -0.00930 -0.00630 Y2 0.01030 0.01800 0.00780 0.00750 0.00210 0.00180 Ca 0.01670 0.01780 0.01950 0.00950 0.00440 0.00460 O1 0.01610 0.01800 0.01810 0.00830 0.00410 -0.00120 O2 0.04020 0.02990 0.00400 0.01640 -0.00050 0.00090 O3 0.02420 0.02650 0.04460 0.01650 0.02310 0.02150 O4 0.01390 0.02600 0.01390 0.00580 -0.00290 -0.00880 O5 0.03130 0.02500 0.02020 0.01320 0.01690 0.00990 O6 0.01720 0.01870 0.00820 0.00440 -0.00240 0.00230 O7 0.01370 0.02330 0.01260 0.01080 0.00630 0.00200 O8 0.02270 0.01210 0.01920 0.00720 0.00030 -0.00440 O9 0.05100 0.04820 0.03620 0.04490 -0.01370 -0.00570 Wat 0.04150 0.08720 0.04510 0.03180 0.01030 0.01690