#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009549.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9009549 loop_ _publ_author_name 'Ilyushin, G. D.' 'Voronkov, A. A.' 'Ilyukhin, V. V.' 'Nevskii, N. N.' 'Belov, N. V.' _publ_section_title ; Crystal structure of natural monoclinic catapleiite, Na2ZrSi3O9*2H2O ; _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_page_first 623 _journal_page_last 627 _journal_volume 260 _journal_year 1981 _chemical_formula_sum 'H4 Na2 O11 Si3 Zr' _chemical_name_mineral Catapleiite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-B 2b' _symmetry_space_group_name_H-M 'B 1 1 2/b' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 147.46 _cell_length_a 23.917 _cell_length_b 20.148 _cell_length_c 7.432 _cell_volume 1926.355 _database_code_amcsd 0012471 _exptl_crystal_density_diffrn 2.769 _cod_original_formula_sum 'Na2 Zr Si3 O11 H4' _cod_database_code 9009549 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,y,1/2+z -x,1/2-y,z 1/2-x,1/2-y,1/2+z x,1/2+y,-z 1/2+x,1/2+y,1/2-z -x,-y,-z 1/2-x,-y,1/2-z 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 0.04382 0.02681 0.03070 0.02904 -0.00181 -0.00037 Na2 0.06658 0.04644 0.05362 0.04379 -0.00416 0.00625 Na3 0.01088 0.00526 0.02355 0.00644 0.00299 -0.00373 Na4 0.03227 0.03973 0.01932 0.03439 0.00000 0.00000 Na5 0.02627 0.03037 0.02868 0.02606 0.00456 0.01009 Zr1 0.01355 0.01169 0.01224 0.01124 0.00028 -0.00009 Zr2 0.01279 0.01097 0.01124 0.01047 0.00000 0.00000 Si1 0.00632 0.00522 0.00449 0.00514 -0.00131 -0.00133 Si2 0.00760 0.00659 0.00334 0.00629 0.00172 0.00129 Si3 0.00418 0.00372 0.00639 0.00327 0.00008 0.00018 O1 0.02241 0.02967 0.02638 0.02459 -0.00214 -0.00276 O2 0.01902 0.00809 0.03055 0.01032 -0.00067 -0.00093 O3 0.00916 0.01437 0.00694 0.00810 0.00073 0.00046 O4 0.02434 0.01739 0.02572 0.01815 0.00600 0.01026 O5 0.02600 0.03061 0.02373 0.02693 0.00515 -0.00052 O6 0.00641 0.00972 0.00765 0.00472 -0.00108 -0.00177 O7 0.03085 0.02005 0.02092 0.02264 -0.00388 -0.00747 O8 0.03178 0.02531 0.02280 0.02625 -0.00398 0.00095 O9 0.01000 0.01407 0.00965 0.00819 -0.00610 -0.00406 Wat1 0.05724 0.05462 0.06607 0.04575 -0.00406 0.00137 Wat2 0.06192 0.05596 0.05435 0.04862 -0.00707 -0.00256 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na1 0.00000 0.00000 0.50000 0.66670 Na2 0.25000 0.00000 0.25000 0.66670 Na3 0.25000 0.00000 0.75000 0.66670 Na4 0.00000 0.25000 0.50590 0.66670 Na5 0.25310 0.25500 0.75680 0.66670 Zr1 0.00000 0.00000 0.00000 1.00000 Zr2 0.00000 0.25000 0.00740 1.00000 Si1 0.09760 0.22210 0.29960 1.00000 Si2 0.09950 0.22520 0.70770 1.00000 Si3 0.19720 0.57230 0.99850 1.00000 O1 0.36610 0.92330 0.49120 1.00000 O2 0.36660 0.05860 0.51000 1.00000 O3 0.04930 0.17470 0.50450 1.00000 O4 0.07110 0.12850 0.80270 1.00000 O5 0.06410 0.25580 0.80580 1.00000 O6 0.22650 0.35440 0.67790 1.00000 O7 0.06200 0.12030 0.20200 1.00000 O8 0.06900 0.26250 0.20620 1.00000 O9 0.22390 0.34550 0.32620 1.00000 Wat1 0.33150 0.03620 0.00780 1.00000 Wat2 0.33710 0.88160 0.99080 1.00000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012471