#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/16/9001676.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_9001676 loop_ _publ_author_name 'Zheng, H.' 'Bailey, S. W.' _publ_section_title ; The crystal structure of manandonite-2H2 ; _journal_name_full 'American Mineralogist' _journal_page_first 387 _journal_page_last 393 _journal_volume 80 _journal_year 1995 _chemical_formula_sum 'Al2.45 B0.56 H4 Li0.955 O9 Si1.015' _chemical_name_mineral Manandonite _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'C 1' _space_group_name_H-M_alt 'C 1' _symmetry_space_group_name_H-M 'C 1' _cell_angle_alpha 90.09 _cell_angle_beta 90.12 _cell_angle_gamma 89.97 _cell_length_a 5.070 _cell_length_b 8.776 _cell_length_c 13.778 _cell_volume 613.041 _database_code_amcsd 0001732 _exptl_crystal_density_diffrn 2.766 _cod_original_formula_sum 'Al2.45 Li.955 Si1.015 B.56 O9 H4' _cod_database_code 9001676 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,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 Al1 0.02450 0.03190 0.03650 0.00760 -0.00260 0.00180 Li1 0.02450 0.03190 0.03650 0.00760 -0.00260 0.00180 Al2 0.02650 0.03200 0.03340 0.00690 0.00200 0.00140 Li2 0.02650 0.03200 0.03340 0.00690 0.00200 0.00140 Al3 0.02730 0.03780 0.03250 0.00730 -0.00110 -0.00280 Li3 0.02730 0.03780 0.03250 0.00730 -0.00110 -0.00280 Si1 0.00840 0.02790 0.08480 0.01220 -0.00570 -0.00270 Al4 0.00840 0.02790 0.08480 0.01220 -0.00570 -0.00270 B1 0.00840 0.02790 0.08480 0.01220 -0.00570 -0.00270 Si2 0.03030 0.04700 0.05580 0.00630 -0.00330 0.00440 Al2 0.03030 0.04700 0.05580 0.00630 -0.00330 0.00440 B2 0.03030 0.04700 0.05580 0.00630 -0.00330 0.00440 O1 0.02010 0.03470 0.03770 0.00430 -0.00270 0.00180 O2 0.02370 0.02930 0.03100 0.00600 -0.00250 0.00000 O3 0.08630 0.08250 0.08770 -0.00810 0.00550 0.01090 O4 0.07970 0.09020 0.09350 -0.00050 -0.00790 0.00140 O5 0.10200 0.09900 0.09610 0.01170 0.00140 -0.00670 Oh1 0.02350 0.03470 0.03540 0.00690 -0.00080 -0.00160 Oh2 0.03810 0.03430 0.02340 0.00550 0.00030 -0.00430 Oh3 0.03380 0.02980 0.02450 0.00930 -0.00060 0.00080 Oh4 0.03000 0.04150 0.02360 0.00090 0.00170 -0.00340 Al11 0.01870 0.03310 0.03720 0.01600 0.00000 -0.00380 Li11 0.01870 0.03310 0.03720 0.01600 0.00000 -0.00380 Al22 0.01920 0.02850 0.02990 0.01270 -0.00360 0.00040 Li22 0.01920 0.02850 0.02990 0.01270 -0.00360 0.00040 Al33 0.01730 0.02820 0.02960 0.01440 0.00190 0.00040 Li33 0.01730 0.02820 0.02960 0.01440 0.00190 0.00040 Si11 0.03670 0.04530 0.06710 0.01280 -0.00640 0.00490 Al11 0.03670 0.04530 0.06710 0.01280 -0.00640 0.00490 B11 0.03670 0.04530 0.06710 0.01280 -0.00640 0.00490 Si22 0.02490 0.03370 0.07000 0.01620 -0.00790 0.00140 Al22 0.02490 0.03370 0.07000 0.01620 -0.00790 0.00140 B22 0.02490 0.03370 0.07000 0.01620 -0.00790 0.00140 O11 0.05760 0.05850 0.04990 0.00770 -0.00060 -0.00240 O22 0.05010 0.04880 0.04480 0.00680 0.00040 -0.00160 O33 0.09480 0.09260 0.09700 -0.00140 0.00420 -0.00320 O44 0.10880 0.10150 0.10570 0.00330 -0.00820 -0.00190 O55 0.10670 0.11180 0.10660 0.00310 0.00320 0.00620 Oh11 0.05030 0.04000 0.03820 0.00720 0.00100 0.00040 Oh22 0.02550 0.03040 0.02750 0.01090 0.00220 0.00330 Oh33 0.02540 0.04090 0.02340 0.00450 -0.00310 0.00540 Oh44 0.02390 0.03130 0.02890 0.00760 0.00000 0.00050 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al1 0.16930 0.17050 0.22500 0.71000 Li1 0.16930 0.17050 0.22500 0.29000 Al2 0.67700 0.00030 0.22560 0.71000 Li2 0.67700 0.00030 0.22560 0.28000 Al3 0.67390 0.33470 0.22470 0.60000 Li3 0.67390 0.33470 0.22470 0.39000 Si1 0.01200 0.00020 0.02980 0.62000 Al4 0.01200 0.00020 0.02980 0.29000 B1 0.01200 0.00020 0.02980 0.09000 Si2 0.01490 0.33280 0.02980 0.40000 Al2 0.01490 0.33280 0.02980 0.14000 B2 0.01490 0.33280 0.02980 0.46000 O1 0.00990 0.00060 0.15060 1.00000 O2 0.01660 0.33450 0.14560 1.00000 O3 0.11090 0.17030 -0.00970 1.00000 O4 0.21060 0.46120 -0.01140 1.00000 O5 0.22120 -0.13320 -0.00960 1.00000 O-h1 0.51060 0.16320 0.14980 1.00000 O-h2 0.34580 0.00990 0.29360 1.00000 O-h3 0.33850 0.33920 0.29540 1.00000 O-h4 0.84890 0.16650 0.29770 1.00000 Al11 0.33770 0.32440 0.72440 0.58000 Li11 0.33770 0.32440 0.72440 0.41000 Al22 -0.16120 0.49720 0.72610 0.72000 Li22 -0.16120 0.49720 0.72610 0.28000 Al33 -0.15560 0.16330 0.72650 0.73000 Li33 -0.15560 0.16330 0.72650 0.26000 Si11 0.01310 -0.00110 0.53050 0.60000 Al11 0.01310 -0.00110 0.53050 0.27000 B11 0.01310 -0.00110 0.53050 0.13000 Si22 -0.48890 0.16300 0.53040 0.41000 Al22 -0.48890 0.16300 0.53040 0.15000 B22 -0.48890 0.16300 0.53040 0.44000 O11 0.02180 0.00440 0.65170 1.00000 O22 -0.48910 0.15630 0.64640 1.00000 O33 0.31340 0.03670 0.48740 1.00000 O44 -0.58730 0.32720 0.49480 1.00000 O55 -0.19700 0.13100 0.49070 1.00000 O-h11 0.00320 0.33020 0.65000 1.00000 O-h22 -0.31760 0.32300 0.79430 1.00000 O-h33 0.16190 0.49450 0.79450 1.00000 O-h44 0.16860 0.15560 0.79960 1.00000 H1 0.52710 0.18900 0.08940 1.00000 H2 0.31930 0.01920 0.35890 1.00000 H3 0.36390 0.34640 0.36060 1.00000 H4 0.82680 0.15500 0.36210 1.00000 H11 0.98660 0.30460 0.59030 1.00000 H22 0.69610 0.33790 0.86010 1.00000 H33 0.68950 0.98350 0.85980 1.00000 H44 0.14430 0.16450 0.86480 1.00000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0001732