#------------------------------------------------------------------------------ #$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $ #$Revision: 282053 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010668.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_9010668 loop_ _publ_author_name 'Uvarova, Y. A.' 'Sokolova, E.' 'Hawthorne, F. C.' 'Agakhanov, A. A.' 'Pautov, L. A.' _publ_section_title ;The crystal structure of nalivkinite, a new lithium member of the astrophyllite group Locality: Tien-Shan Mountains, northern Tajikistan ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 651 _journal_page_last 659 _journal_paper_doi 10.3749/canmin.46.3.651 _journal_volume 46 _journal_year 2008 _chemical_compound_source 'Tien-Shan Mountains, northern Tajikistan' _chemical_formula_sum ;Al0.152 Ca0.29 Cs0.09 F Fe5.64 H4 K0.75 Li1.14 Mg0.04 Mn0.9 Na0.8 Nb0.24 O30 Pb0.02 Si7.848 Sn0.09 Ta0.04 Ti1.56 Zn0.04 Zr0.16 ; _chemical_name_mineral Nalivkinite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.325 _cell_angle_beta 94.524 _cell_angle_gamma 103.080 _cell_length_a 5.3745 _cell_length_b 11.9299 _cell_length_c 11.6509 _cell_volume 656.214 _database_code_amcsd 0006189 _exptl_crystal_density_diffrn 3.311 _cod_original_formula_sum ;Fe5.64 Ca.29 Pb.02 Mn.9 Sn.09 Mg.04 Zn.04 (Ti1.56 Nb.24 Zr.16 Ta.04) (Si7.848 Al.152) K.75 Li1.14 Cs.09 Na.8 O30 F H4 ; _cod_database_code 9010668 loop_ _space_group_symop_operation_xyz x,y,z -x,-y,-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 FeM1 0.00780 0.00650 0.01250 0.00290 0.00320 0.00580 CaM1 0.00780 0.00650 0.01250 0.00290 0.00320 0.00580 PbM1 0.00780 0.00650 0.01250 0.00290 0.00320 0.00580 FeM2 0.00660 0.00650 0.01270 0.00280 0.00350 0.00680 FeM3 0.00720 0.00550 0.01350 0.00350 0.00380 0.00610 MnM3 0.00720 0.00550 0.01350 0.00350 0.00380 0.00610 FeM4 0.00590 0.00470 0.01310 0.00230 0.00240 0.00520 SnM4 0.00590 0.00470 0.01310 0.00230 0.00240 0.00520 MgM4 0.00590 0.00470 0.01310 0.00230 0.00240 0.00520 ZnM4 0.00590 0.00470 0.01310 0.00230 0.00240 0.00520 TiD 0.00660 0.00870 0.01910 0.00430 0.00380 0.00740 NbD 0.00660 0.00870 0.01910 0.00430 0.00380 0.00740 ZrD 0.00660 0.00870 0.01910 0.00430 0.00380 0.00740 TaD 0.00660 0.00870 0.01910 0.00430 0.00380 0.00740 SiT1 0.00590 0.01040 0.01210 0.00370 0.00350 0.00910 AlT1 0.00590 0.01040 0.01210 0.00370 0.00350 0.00910 SiT2 0.00810 0.00600 0.01270 0.00240 0.00210 0.00610 AlT2 0.00810 0.00600 0.01270 0.00240 0.00210 0.00610 SiT3 0.00610 0.00410 0.00940 0.00190 0.00170 0.00460 AlT3 0.00610 0.00410 0.00940 0.00190 0.00170 0.00460 SiT4 0.00780 0.00600 0.01130 0.00290 0.00190 0.00610 AlT4 0.00780 0.00600 0.01130 0.00290 0.00190 0.00610 KA1a 0.01860 0.05890 0.00000 0.01170 0.00080 0.00280 LiA1a 0.01860 0.05890 0.00000 0.01170 0.00080 0.00280 CsA1a 0.01860 0.05890 0.00000 0.01170 0.00080 0.00280 NaA1a 0.01860 0.05890 0.00000 0.01170 0.00080 0.00280 LiA1b 0.01860 0.05890 0.00000 0.01170 0.00080 0.00280 NaB 0.01190 0.00820 0.00370 0.00410 0.00130 0.00360 CaB 0.01190 0.00820 0.00370 0.00410 0.00130 0.00360 O1 0.00920 0.00920 0.00670 0.00370 0.00200 0.00580 O2 0.01050 0.00630 0.00530 0.00290 0.00080 0.00150 O3 0.00490 0.00460 0.01360 0.00130 0.00160 0.00490 O4 0.01250 0.00650 0.01210 0.00480 0.00290 0.00590 O5 0.00960 0.00850 0.01370 0.00440 0.00500 0.00710 O6 0.00640 0.00900 0.01000 0.00350 0.00290 0.00760 O7 0.00900 0.00600 0.01150 0.00300 0.00190 0.00570 O8 0.01320 0.01770 0.01490 0.00100 0.00430 0.00670 O9 0.01830 0.02190 0.01840 -0.00480 0.00800 0.00410 O10 0.01690 0.01730 0.01260 0.01070 0.00290 0.00590 O11 0.02970 0.03120 0.02060 0.02430 0.01050 0.01400 O12 0.02860 0.02040 0.01670 0.01910 -0.00290 0.00210 O13 0.02780 0.00990 0.01860 0.00480 0.00420 0.00860 O14 0.03120 0.01050 0.01760 0.00500 0.00410 0.00930 O15 0.01350 0.03050 0.01230 -0.00810 -0.00280 0.01230 F 0.01770 0.01490 0.02110 0.00520 0.00220 0.00910 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 FeM1 0.84900 0.20530 0.47960 0.85500 0.00810 CaM1 0.84900 0.20530 0.47960 0.03500 0.00810 PbM1 0.84900 0.20530 0.47960 0.01000 0.00810 FeM2 0.28040 0.06734 0.48950 1.00000 0.00750 FeM3 0.42250 0.35177 0.48480 0.55000 0.00760 MnM3 0.42250 0.35177 0.48480 0.45000 0.00760 FeM4 0.00000 0.50000 0.50000 0.83000 0.00730 SnM4 0.00000 0.50000 0.50000 0.09000 0.00730 MgM4 0.00000 0.50000 0.50000 0.04000 0.00730 ZnM4 0.00000 0.50000 0.50000 0.04000 0.00730 TiD 0.07810 0.08560 0.19760 0.78000 0.01050 NbD 0.07810 0.08560 0.19760 0.12000 0.01050 ZrD 0.07810 0.08560 0.19760 0.08000 0.01050 TaD 0.07810 0.08560 0.19760 0.02000 0.01050 SiT1 0.67670 0.27030 0.23080 0.98100 0.00770 AlT1 0.67670 0.27030 0.23080 0.01900 0.00770 SiT2 0.81440 0.54670 0.25640 0.98100 0.00810 AlT2 0.81440 0.54670 0.25640 0.01900 0.00810 SiT3 0.38020 0.67670 0.25840 0.98100 0.00590 AlT3 0.38020 0.67670 0.25840 0.01900 0.00590 SiT4 0.50490 0.93090 0.23470 0.98100 0.00740 AlT4 0.50490 0.93090 0.23470 0.01900 0.00740 KA1a 0.14640 0.28600 0.99770 0.37500 0.02900 LiA1a 0.14640 0.28600 0.99770 0.07000 0.02900 CsA1a 0.14640 0.28600 0.99770 0.04500 0.02900 NaA1a 0.14640 0.28600 0.99770 0.01000 0.02900 LiA1b 0.08700 0.17700 0.00000 0.50000 0.02900 NaB 0.50000 0.00000 0.00000 0.78000 0.00740 CaB 0.50000 0.00000 0.00000 0.22000 0.00740 O1 0.72520 0.31580 0.38400 1.00000 0.00740 O2 0.14620 0.16000 0.37230 1.00000 0.00760 O3 0.12610 0.38950 0.59020 1.00000 0.00730 O4 0.29980 0.46260 0.40030 1.00000 0.00930 O5 0.99130 0.11710 0.59170 1.00000 0.00930 O6 0.55710 0.25540 0.58720 1.00000 0.00700 O7 0.57300 0.01620 0.38850 1.00000 0.00800 O8 0.07490 0.58980 0.20250 1.00000 0.01590 O9 0.24910 0.04210 0.83030 1.00000 0.02260 O10 0.42730 0.41310 0.79720 1.00000 0.01470 O11 0.12660 0.80750 0.83170 1.00000 0.02300 O12 0.26100 0.95570 0.16960 1.00000 0.02210 O13 0.27060 0.60620 0.80330 1.00000 0.01800 O14 0.57420 0.22110 0.80020 1.00000 0.01880 O15 0.38200 0.18890 0.16640 1.00000 0.02060 F 0.00000 0.00000 0.00000 1.00000 0.01740 H1 0.21000 0.41600 0.30900 1.00000 0.01120 H2 0.05000 0.16700 0.68600 1.00000 0.01120