#------------------------------------------------------------------------------ #$Date$ #$Revision$ #$URL$ #------------------------------------------------------------------------------ # # 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_9012399 loop_ _publ_author_name 'Giester, G.' 'Rieck, B.' 'Brandstatter, F.' _publ_section_title ; Niedermayrite, Cu4Cd(SO4)2(OH)6*4H2O, a new mineral from the Lavrion Mining District, Greece Locality: Lavrion mining district, Attica peninsula, Greece ; _journal_name_full 'Mineralogy and Petrology' _journal_page_first 19 _journal_page_last 34 _journal_volume 63 _journal_year 1998 _chemical_formula_sum 'Cd Cu4 H14 O18 S2' _chemical_name_mineral Niedermayrite _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 92.04 _cell_angle_gamma 90 _cell_length_a 5.543 _cell_length_b 21.995 _cell_length_c 6.079 _cell_volume 740.672 _[local]_cod_data_source_file 12333.cif _[local]_cod_data_source_block global _[local]_cod_chemical_formula_sum_orig 'Cu4 Cd S2 O18 H14' loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,z -x,1/2+y,-z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 -0.00630 -0.00111 0.24915 0.01631 Cu2 0.50000 0.00000 0.50000 0.01690 Cu3 0.50000 0.00000 0.00000 0.01660 Cd 0.62100 0.25000 0.47772 0.02368 S 0.31529 0.13649 0.18170 0.01850 O1 0.50910 0.14834 0.03080 0.02720 O2 0.07960 0.15132 0.07580 0.02730 O3 0.31760 0.07153 0.24520 0.02020 O4 0.34950 0.17410 0.38310 0.03000 O-h1 0.17280 -0.03980 0.49600 0.01830 O-h2 -0.17470 0.03809 -0.00240 0.01710 O-h3 0.62090 -0.04455 0.25680 0.01880 Ow1 0.82960 0.25000 0.18270 0.03070 Ow2 0.43910 0.25000 0.79000 0.03360 Ow3 0.90920 0.32653 0.61480 0.03100 H1 0.17900 -0.07000 0.48300 0.04500 H2 -0.18000 0.07200 0.00300 0.04500 H3 0.56600 -0.07500 0.24600 0.04500 H4 0.88900 0.27700 0.16600 0.04500 H5 0.46700 0.27500 0.87400 0.04500 H6 0.03900 0.32700 0.54000 0.04500 H7 0.95300 0.33200 0.75000 0.04500 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 Cu1 0.01410 0.02230 0.01260 0.00090 0.00030 0.00127 Cu2 0.01300 0.02330 0.01440 -0.00110 0.00160 0.00010 Cu3 0.01300 0.02230 0.01450 0.00110 -0.00030 -0.00050 Cd 0.02330 0.02260 0.02520 0.00000 0.00193 0.00000 S 0.01790 0.01670 0.02090 -0.00130 0.00130 -0.00110 O1 0.02900 0.02200 0.03130 -0.00040 0.01040 -0.00270 O2 0.02260 0.02340 0.03560 -0.00200 -0.00420 0.00430 O3 0.02250 0.01770 0.02040 0.00130 -0.00060 0.00010 O4 0.03340 0.02580 0.03120 -0.01330 0.00480 -0.00780 Oh1 0.01820 0.02070 0.01610 -0.00050 0.00050 0.00200 Oh2 0.01710 0.01520 0.01910 -0.00060 0.00150 0.00110 Oh3 0.01700 0.02080 0.01860 0.00120 0.00030 -0.00200 Ow1 0.03400 0.01500 0.04400 0.00000 0.00800 0.00000 Ow2 0.04500 0.02800 0.02700 0.00000 0.00500 0.00000 Ow3 0.02900 0.03690 0.02710 -0.00370 -0.00010 -0.00630