#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009454.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_9009454 loop_ _publ_author_name 'Menchetti, S.' 'Sabelli, C.' _publ_section_title ; The halotrichite group: The crystal structure of apjohnite Locality: Terlano, Bolzano, Italy ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 599 _journal_page_last 608 _journal_volume 40 _journal_year 1976 _chemical_formula_sum 'Al2 Fe0.02 H44 Mg0.28 Mn0.64 O38 S4 Zn0.06' _chemical_name_mineral Apjohnite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 100.28 _cell_angle_gamma 90 _cell_length_a 6.198 _cell_length_b 24.347 _cell_length_c 21.266 _cell_volume 3157.583 _exptl_crystal_density_diffrn 1.854 _[local]_cod_chemical_formula_sum_orig '(Mn.64 Mg.28 Zn.06 Fe.02) Al2 S4 O38 H44' _cod_database_code 9009454 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,1/2+y,1/2-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 Mn 0.01426 0.01201 0.01420 -0.00135 0.00013 -0.00129 Mg 0.01426 0.01201 0.01420 -0.00135 0.00013 -0.00129 Zn 0.01426 0.01201 0.01420 -0.00135 0.00013 -0.00129 Fe 0.01426 0.01201 0.01420 -0.00135 0.00013 -0.00129 Al1 0.01681 0.01381 0.01730 -0.00158 0.00019 0.00103 Al2 0.01765 0.01411 0.01486 0.00083 0.00168 -0.00077 S1 0.01856 0.01592 0.01996 -0.00113 0.00103 -0.00052 S2 0.01831 0.01532 0.01575 -0.00181 0.00155 -0.00052 S3 0.02071 0.01892 0.01686 0.00414 0.00336 0.00284 S4 0.02287 0.01832 0.01797 -0.00391 0.00071 0.00258 O1 0.03919 0.03333 0.03682 -0.00369 0.01371 -0.01497 O2 0.02636 0.01832 0.03882 0.00053 0.00291 0.00232 O3 0.03299 0.03514 0.02617 -0.00827 0.00769 0.00258 O4 0.03018 0.02883 0.03926 0.00143 -0.01060 0.00181 O5 0.03090 0.03003 0.03039 0.00098 0.00562 -0.01239 O6 0.02802 0.01982 0.03438 0.00429 0.00084 0.00387 O7 0.03390 0.02493 0.02906 -0.00512 -0.01422 0.00697 O8 0.03704 0.03964 0.03194 -0.01324 0.00970 0.00052 O9 0.05466 0.04475 0.02440 0.01617 0.01383 0.01084 O10 0.02879 0.02192 0.04525 -0.00624 0.00181 0.00361 O11 0.02743 0.03484 0.03704 0.00135 0.00019 -0.00723 O12 0.03893 0.03243 0.02750 0.01941 0.01034 0.00723 O13 0.03147 0.03814 0.03593 0.01083 0.00944 0.02065 O14 0.04332 0.05856 0.03926 -0.00707 0.01455 -0.02039 O15 0.03439 0.03844 0.03593 -0.00120 -0.00414 0.00594 O16 0.03776 0.02583 0.05124 -0.01700 -0.01396 0.00826 O17 0.02966 0.03063 0.03394 0.00173 0.00640 -0.00387 O18 0.02649 0.04505 0.03837 0.00542 0.00304 -0.01239 O19 0.03284 0.03634 0.04592 -0.01068 -0.00666 0.01187 O20 0.03049 0.03033 0.02640 0.00060 0.00472 -0.00516 O21 0.04467 0.07237 0.06743 -0.00858 0.01325 -0.02555 O22 0.02365 0.02643 0.02595 -0.00068 0.00259 -0.00258 O23 0.01830 0.02072 0.02928 -0.00083 0.00026 0.00310 O24 0.02702 0.02072 0.02285 -0.00173 0.00246 0.00103 O25 0.02193 0.02643 0.03172 0.00248 0.00465 -0.00723 O26 0.02421 0.02162 0.02041 -0.00286 -0.00071 0.00310 O27 0.03326 0.02162 0.02085 -0.00692 0.00582 0.00052 O28 0.02751 0.02462 0.02041 0.00188 -0.00440 0.00103 O29 0.02536 0.02553 0.02418 0.00474 0.00459 -0.00103 O30 0.02291 0.02222 0.02506 0.00045 0.00155 0.00155 O31 0.03099 0.02733 0.02418 0.00113 0.00136 -0.00026 O32 0.02295 0.02703 0.02307 0.00594 0.00789 0.00052 O33 0.02919 0.02222 0.02950 -0.00181 0.00414 0.00052 O34 0.10254 0.06787 0.04547 0.02535 0.01739 0.00929 O35 0.06263 0.06186 0.04370 -0.00948 0.00718 -0.00878 O36 0.05500 0.03844 0.03882 0.00948 0.00356 0.00206 O37 0.03659 0.04895 0.03726 0.00384 0.00756 -0.00826 O38 0.06335 0.05886 0.04059 -0.00564 -0.00026 0.00026 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 Mn 0.36995 0.59600 0.08053 0.64000 0.01381 Mg 0.36995 0.59600 0.08053 0.28000 0.01381 Zn 0.36995 0.59600 0.08053 0.06000 0.01381 Fe 0.36995 0.59600 0.08053 0.02000 0.01381 Al1 0.44015 0.61206 0.42426 1.00000 0.01634 Al2 0.68679 0.34315 0.19779 1.00000 0.01570 S1 0.08662 0.24404 0.52658 1.00000 0.01836 S2 0.96419 0.46510 0.38825 1.00000 0.01672 S3 0.14189 0.19411 0.25596 1.00000 0.01887 S4 0.16025 0.47277 0.10454 1.00000 0.02014 O1 0.13100 0.21700 0.46790 1.00000 0.03559 O2 0.02710 0.30220 0.51260 1.00000 0.02824 O3 -0.09410 0.21540 0.54900 1.00000 0.03128 O4 0.28660 0.24260 0.57630 1.00000 0.03483 O5 0.01180 0.43710 0.33110 1.00000 0.03040 O6 0.90420 0.52280 0.37270 1.00000 0.02799 O7 0.16560 0.46440 0.43800 1.00000 0.03179 O8 0.78600 0.43600 0.41190 1.00000 0.03584 O9 0.12490 0.18330 0.32280 1.00000 0.04053 O10 0.22170 0.25050 0.24900 1.00000 0.03268 O11 -0.08090 0.18900 0.21550 1.00000 0.03382 O12 0.29330 0.15410 0.23420 1.00000 0.03242 O13 0.16100 0.44370 0.16590 1.00000 0.03470 O14 0.22790 0.43410 0.05930 1.00000 0.04623 O15 -0.06160 0.49350 0.08010 1.00000 0.03762 O16 0.31700 0.51850 0.11760 1.00000 0.04104 O17 0.70970 0.58540 0.12720 1.00000 0.03128 O18 0.32750 0.63230 0.17280 1.00000 0.03711 O19 0.44030 0.67560 0.04370 1.00000 0.04015 O20 0.03290 0.61220 0.04510 1.00000 0.02913 O21 0.40040 0.56110 -0.01000 1.00000 0.06105 O22 0.49740 0.55720 0.36800 1.00000 0.02558 O23 0.14910 0.61810 0.37810 1.00000 0.02330 O24 0.53390 0.66660 0.37240 1.00000 0.02394 O25 0.37460 0.66740 0.47980 1.00000 0.02672 O26 0.72830 0.60760 0.47090 1.00000 0.02267 O27 0.35240 0.55700 0.47630 1.00000 0.02520 O28 0.53450 0.34230 0.11200 1.00000 0.02508 O29 0.93930 0.31640 0.16980 1.00000 0.02508 O30 0.60100 0.26980 0.20960 1.00000 0.02381 O31 0.83920 0.34370 0.28280 1.00000 0.02799 O32 0.43010 0.36780 0.22380 1.00000 0.02394 O33 0.76960 0.41550 0.18500 1.00000 0.02710 O34 0.80380 0.26290 0.36180 1.00000 0.07143 O35 0.21220 0.53940 0.26080 1.00000 0.05636 O36 0.68060 0.50910 0.23450 1.00000 0.04471 O37 0.41900 0.39130 0.34250 1.00000 0.04078 O38 0.40730 0.29540 0.40970 1.00000 0.05547 H1 0.78100 0.62000 0.14200 1.00000 ? H2 0.79300 0.56100 0.11200 1.00000 ? H3 0.21000 0.64700 0.17300 1.00000 ? H4 0.44200 0.64300 0.19600 1.00000 ? H5 0.58000 0.69000 0.04000 1.00000 ? H6 0.32000 0.69000 0.01000 1.00000 ? H7 -0.01500 0.65100 0.04000 1.00000 ? H8 -0.02900 0.59300 0.00800 1.00000 ? H9 0.52000 0.56000 -0.03000 1.00000 ? H10 0.29000 0.54000 -0.03000 1.00000 ? H11 0.63200 0.54300 0.38000 1.00000 ? H12 0.42100 0.54800 0.32900 1.00000 ? H13 0.06800 0.58500 0.37700 1.00000 ? H14 0.13700 0.64400 0.34600 1.00000 ? H15 0.60800 0.70300 0.39900 1.00000 ? H16 0.60700 0.65800 0.34800 1.00000 ? H17 0.22500 0.67900 0.47600 1.00000 ? H18 0.49100 0.69000 0.52100 1.00000 ? H19 0.82800 0.64100 0.48300 1.00000 ? H20 0.76400 0.58500 0.51000 1.00000 ? H21 0.30700 0.51900 0.46000 1.00000 ? H22 0.30200 0.56300 0.51000 1.00000 ? H23 0.45000 0.31000 0.10000 1.00000 ? H24 0.43000 0.37000 0.09000 1.00000 ? H25 0.91300 0.31000 0.12000 1.00000 ? H26 0.04800 0.29300 0.19700 1.00000 ? H27 0.47400 0.26600 0.22600 1.00000 ? H28 0.71100 0.24800 0.21100 1.00000 ? H29 0.88800 0.38100 0.30300 1.00000 ? H30 0.83000 0.31000 0.31000 1.00000 ? H31 0.44200 0.37900 0.26000 1.00000 ? H32 0.33200 0.39800 0.19500 1.00000 ? H33 0.71800 0.45500 0.20900 1.00000 ? H34 0.92000 0.43000 0.19000 1.00000 ? H35 0.73200 0.26200 0.32600 1.00000 ? H36 0.95300 0.23200 0.36600 1.00000 ? H37 0.21400 0.57000 0.23500 1.00000 ? H38 0.19000 0.51000 0.23000 1.00000 ? H39 0.69000 0.54000 0.20000 1.00000 ? H40 0.75000 0.51000 0.28000 1.00000 ? H41 0.54700 0.41200 0.36100 1.00000 ? H42 0.29200 0.41700 0.33800 1.00000 ? H43 0.50600 0.28000 0.38500 1.00000 ? H44 0.41000 0.33000 0.39000 1.00000 ? _journal_paper_doi 10.1180/minmag.1976.040.314.07