#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/27/9012776.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_9012776 loop_ _publ_author_name 'Pekov, I. V.' 'Chukanov, N. V.' 'Shilov, G. V.' 'Kononkova, N. N.' 'Zadov, A. E.' _publ_section_title ;Lepkhenelmite-Zn, Ba2Zn(Ti,Nb)4[Si4O12]2(O,OH)4*7(H2O) - a new mineral of the labuntsovite group and its crystal structure Locality: Lepkhe-Nelm Mt, Lovozero, Kola Peninsula, Russia Note: y(M1) corrected ; _journal_name_full 'Zapiski Vserossijskogo Mineralogicheskogo Obshchestva' _journal_page_first 49 _journal_page_last 59 _journal_volume 133 _journal_year 2004 _chemical_formula_sum ;Al0.112 Ba0.92 Ca0.26 Fe0.04 H10.667 K0.54 Mg0.01 Mn0.15 Na0.24 Nb1.024 O31.222 Si7.888 Sr0.22 Ti2.968 Zn0.58 ; _chemical_name_mineral Lepkhenelmite-Zn _space_group_IT_number 8 _symmetry_space_group_name_Hall 'C -2y' _symmetry_space_group_name_H-M 'C 1 m 1' _cell_angle_alpha 90 _cell_angle_beta 117.52 _cell_angle_gamma 90 _cell_length_a 14.381 _cell_length_b 13.889 _cell_length_c 7.793 _cell_volume 1380.431 _exptl_crystal_density_diffrn 2.895 _[local]_cod_chemical_formula_sum_orig ;Ba.92 K.54 Ca.26 Na.24 Sr.22 Zn.58 Mg.01 Fe.04 Mn.15 Ti2.968 Nb1.024 (Al.112 Si7.888) O31.222 H10.667 ; _cod_database_code 9012776 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,z 1/2+x,1/2-y,z 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 BaA1 0.75100 0.00000 0.50400 0.03620 0.01300 KA1 0.75100 0.00000 0.50400 0.02120 0.01300 CaA1 0.75100 0.00000 0.50400 0.01020 0.01300 NaA1 0.75100 0.00000 0.50400 0.00940 0.01300 SrA1 0.75100 0.00000 0.50400 0.00860 0.01300 BaA2 -0.00100 0.31200 0.00500 0.09040 0.05800 KA2 -0.00100 0.31200 0.00500 0.05310 0.05800 CaA2 -0.00100 0.31200 0.00500 0.02560 0.05800 NaA2 -0.00100 0.31200 0.00500 0.02360 0.05800 SrA2 -0.00100 0.31200 0.00500 0.02160 0.05800 BaA3 0.93100 0.50000 0.69700 0.18760 0.13200 KA3 0.93100 0.50000 0.69700 0.11010 0.13200 CaA3 0.93100 0.50000 0.69700 0.05300 0.13200 NaA3 0.93100 0.50000 0.69700 0.04890 0.13200 SrA3 0.93100 0.50000 0.69700 0.04490 0.13200 BaA4 0.90700 0.00000 0.66200 0.11530 0.10000 KA4 0.90700 0.00000 0.66200 0.06770 0.10000 CaA4 0.90700 0.00000 0.66200 0.03260 0.10000 NaA4 0.90700 0.00000 0.66200 0.03010 0.10000 SrA4 0.90700 0.00000 0.66200 0.02760 0.10000 BaA5 0.89800 0.00000 0.99000 0.03160 0.12000 KA5 0.89800 0.00000 0.99000 0.01860 0.12000 CaA5 0.89800 0.00000 0.99000 0.00890 0.12000 NaA5 0.89800 0.00000 0.99000 0.00830 0.12000 SrA5 0.89800 0.00000 0.99000 0.00760 0.12000 BaA6 0.76000 0.50000 0.53000 0.03160 0.04300 KA6 0.76000 0.50000 0.53000 0.01860 0.04300 CaA6 0.76000 0.50000 0.53000 0.00890 0.04300 NaA6 0.76000 0.50000 0.53000 0.00830 0.04300 SrA6 0.76000 0.50000 0.53000 0.00760 0.04300 BaA7 0.08600 0.24300 0.98900 0.05650 0.09000 KA7 0.08600 0.24300 0.98900 0.03320 0.09000 CaA7 0.08600 0.24300 0.98900 0.01600 0.09000 NaA7 0.08600 0.24300 0.98900 0.01470 0.09000 SrA7 0.08600 0.24300 0.98900 0.01350 0.09000 BaA8 0.05800 0.35100 0.22200 0.04520 0.04900 KA8 0.05800 0.35100 0.22200 0.02650 0.04900 CaA8 0.05800 0.35100 0.22200 0.01280 0.04900 NaA8 0.05800 0.35100 0.22200 0.01180 0.04900 SrA8 0.05800 0.35100 0.22200 0.01080 0.04900 BaA9 0.93000 0.76900 0.01200 0.05760 0.09000 KA9 0.93000 0.76900 0.01200 0.03390 0.09000 CaA9 0.93000 0.76900 0.01200 0.01630 0.09000 NaA9 0.93000 0.76900 0.01200 0.01500 0.09000 SrA9 0.93000 0.76900 0.01200 0.01380 0.09000 BaA10 0.04800 0.14800 0.21900 0.00900 0.00500 KA10 0.04800 0.14800 0.21900 0.00530 0.00500 CaA10 0.04800 0.14800 0.21900 0.00260 0.00500 NaA10 0.04800 0.14800 0.21900 0.00230 0.00500 SrA10 0.04800 0.14800 0.21900 0.00220 0.00500 ZnD 0.00740 0.00000 0.49400 0.58000 0.03200 MgD 0.00740 0.00000 0.49400 0.01000 0.03200 FeD 0.00740 0.00000 0.49400 0.04000 0.03200 MnD 0.00740 0.00000 0.49400 0.15000 0.03200 TiM1 0.00320 0.23390 0.49070 0.74200 0.03400 NbM1 0.00320 0.23390 0.49070 0.25600 0.03400 TiM2 0.25250 0.24910 0.50250 0.74200 0.04400 NbM2 0.25250 0.24910 0.50250 0.25600 0.04400 Al1 0.18640 0.38670 0.76200 0.01400 0.04700 Si1 0.18640 0.38670 0.76200 0.98600 0.04700 Al2 0.81500 0.60720 0.24370 0.01400 0.02900 Si2 0.81500 0.60720 0.24370 0.98600 0.02900 Al3 0.29800 0.39190 0.20820 0.01400 0.02500 Si3 0.29800 0.39190 0.20820 0.98600 0.02500 Al4 0.70550 0.61000 0.80200 0.01400 0.05700 Si4 0.70550 0.61000 0.80200 0.98600 0.05700 O1 0.23900 0.37800 0.61800 1.00000 0.04500 O2 0.08700 0.32000 0.70600 1.00000 0.05200 O3 0.27200 0.37400 -0.02100 1.00000 0.03900 O4 0.14100 0.50000 0.74100 1.00000 0.09000 O5 0.74500 0.62400 0.01600 1.00000 0.10000 O6 0.75100 0.64500 0.35700 1.00000 0.10000 O7 0.85900 0.50000 0.26800 1.00000 0.08000 O8 0.92100 0.67100 0.30900 1.00000 0.11000 O9 0.42600 0.38500 0.33200 1.00000 0.04000 O10 0.23300 0.31700 0.28100 1.00000 0.07700 O11 0.25500 0.50000 0.20300 1.00000 0.07500 O12 0.58700 0.63000 0.66200 1.00000 0.07500 O13 0.77400 0.68200 0.73500 1.00000 0.05100 O14 0.73900 0.50000 0.76200 1.00000 0.05700 O15 0.89800 0.23400 0.59300 1.00000 0.04800 O16 0.09800 0.23100 0.38000 1.00000 0.05700 Wat1 -0.00300 0.12600 0.98200 1.00000 0.19000 Wat2 0.00000 0.38200 -0.01900 0.05600 0.17000 Wat3 -0.02200 0.36700 0.90000 0.08900 0.11000 Wat4 -0.06900 0.00000 0.65800 0.48800 0.02300 Wat5 -0.09600 0.00000 0.35300 0.44400 0.01300