#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/24/9002430.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_9002430 loop_ _publ_author_name 'Brugger, J.' 'Meisser, N.' 'Schenk, K.' 'Berlepsch, P.' 'Bonin, M.' 'Armbruster, T.' 'Nyfeler, D.' 'Schmidt, S.' _publ_section_title ;Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2, a new mineral of the tsumcorite group Locality: Falotta, Graubunden, Switzerland Sample: CABA20, Bern ; _journal_name_full 'American Mineralogist' _journal_page_first 1307 _journal_page_last 1314 _journal_volume 85 _journal_year 2000 _chemical_formula_sum 'Al0.84 As2 Ca Fe0.08 H3 Mg0.82 Mn0.26 O10' _chemical_name_mineral Cabalzarite _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 115.494 _cell_angle_gamma 90 _cell_length_a 8.9284 _cell_length_b 6.1314 _cell_length_c 7.3439 _cell_volume 362.886 _exptl_crystal_density_diffrn 3.791 _[local]_cod_chemical_formula_sum_orig 'Ca (Mg.82 Al.84 Fe.08 Mn.26) As2 O10 H3' _cod_database_code 9002430 _amcsd_database_code AMCSD#0002514 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 -x,y,-z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,1/2-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 CaM1 0.01830 0.01430 0.01600 0.00000 0.00960 0.00000 MgM2 0.01000 0.01060 0.01160 0.00040 0.00390 0.00000 AlM2 0.01000 0.01060 0.01160 0.00040 0.00390 0.00000 FeM2 0.01000 0.01060 0.01160 0.00040 0.00390 0.00000 MnM2 0.01000 0.01060 0.01160 0.00040 0.00390 0.00000 As 0.00810 0.01090 0.00860 0.00000 0.00380 0.00000 O1 0.01100 0.02500 0.01300 0.00000 0.00510 0.00000 O2 0.01700 0.02200 0.01700 0.00000 0.01100 0.00000 O3 0.01500 0.01300 0.01700 0.00100 0.00680 -0.00040 O4 0.01800 0.02900 0.01300 0.00000 0.00200 0.00000 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 CaM1 0.00000 0.00000 0.00000 1.00000 0.01540 MgM2 0.25000 0.25000 0.50000 0.41000 0.01000 AlM2 0.25000 0.25000 0.50000 0.42000 0.01000 FeM2 0.25000 0.25000 0.50000 0.04000 0.01000 MnM2 0.25000 0.25000 0.50000 0.13000 0.01000 As 0.91648 0.50000 0.20931 1.00000 0.00920 O1 0.33960 0.50000 0.41030 1.00000 0.01660 O2 0.31690 0.00000 0.36360 1.00000 0.01740 O3 0.03760 0.27640 0.25280 1.00000 0.00150 O4 0.23850 0.50000 0.01860 1.00000 0.02130 H11 0.45000 0.50000 0.43000 0.50000 0.07000 H14 0.29400 0.50000 0.27000 1.00000 0.03000