#------------------------------------------------------------------------------ #$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $ #$Revision: 86000 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015053.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_9015053 loop_ _publ_author_name 'Kampf, A. R.' 'Mills, S. J.' 'Housley, R. M.' _publ_section_title ; The crystal structure of munakataite, Pb2Cu2(Se4+O3)(SO4)(OH)4, from Otto Mountain, San Bernardino County, California, USA ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 991 _journal_page_last 998 _journal_volume 74 _journal_year 2010 _chemical_compound_source 'Otto Mountain, San Bernardino County, California, USA' _chemical_formula_sum 'Cu1.894 H8 O11 Pb1.934 S1.15 Se0.85' _chemical_name_mineral Munakataite _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 102.443 _cell_angle_gamma 90 _cell_length_a 9.802 _cell_length_b 5.675 _cell_length_c 9.281 _cell_volume 504.141 _database_code_amcsd 0018306 _exptl_crystal_density_diffrn 5.330 _[local]_cod_chemical_formula_sum_orig 'Pb1.934 Cu1.894 Se.85 S1.15 O11 H8' _cod_database_code 9015053 loop_ _space_group_symop_operation_xyz x,y,z x,1/2-y,z -x,1/2+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 Pb1 0.02080 0.01980 0.02320 0.00000 0.00080 0.00000 Pb2 0.01950 0.03310 0.04360 0.00000 0.00100 0.00000 Cu 0.02210 0.00790 0.01370 -0.00110 0.00240 0.00010 Se 0.01900 0.01460 0.01910 0.00000 0.00540 0.00000 S 0.01900 0.01460 0.01910 0.00000 0.00540 0.00000 S 0.01600 0.01000 0.02600 0.00000 0.00600 0.00000 O11 0.06400 0.04900 0.02600 0.00000 0.02000 0.00000 O12 0.01900 0.02100 0.02700 -0.00200 0.00300 0.00300 O21 0.01900 0.03900 0.02700 0.00000 0.00900 0.00000 O22 0.04100 0.06200 0.00000 0.00000 0.00100 0.00000 O23 0.03600 0.02600 0.03100 0.00800 0.00600 0.00600 O-H1 0.01700 0.01400 0.01900 0.00000 -0.00400 0.00000 O-H2 0.02300 0.01600 0.00800 0.00000 0.00000 0.00000 O-H3 0.00700 0.02100 0.02300 0.00000 -0.00900 0.00000 O-H4 0.02900 0.02400 0.00200 0.00000 -0.00400 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 Pb1 0.31694 0.25000 0.41854 0.97600 0.02190 Pb2 0.33579 0.25000 0.97549 0.95800 0.03290 Cu 0.98860 -0.00020 0.24421 0.94700 0.01480 Se 0.35970 0.75000 0.22150 0.85000 0.01740 S 0.35970 0.75000 0.22150 0.15000 0.01740 S 0.33490 0.75000 0.68830 1.00000 0.01720 O11 0.37600 0.75000 0.04760 1.00000 0.04500 O12 0.25140 0.51480 0.21520 1.00000 0.02300 O21 0.48280 0.75000 0.75140 1.00000 0.02800 O22 0.31540 0.75000 0.52480 1.00000 0.03500 O23 0.26900 0.96300 0.73260 1.00000 0.03100 O-H1 0.02600 0.75000 0.38830 1.00000 0.01800 H1 0.11900 0.75000 0.40000 1.00000 0.05000 O-H2 0.07750 0.25000 0.37800 1.00000 0.01600 H2 0.06000 0.25000 0.47000 1.00000 0.05000 O-H3 0.05290 0.75000 0.89750 1.00000 0.01900 H3 0.14100 0.75000 0.95000 1.00000 0.05000 O-H4 0.08810 0.25000 0.89240 1.00000 0.01900 H4 0.07000 0.25000 0.98400 1.00000 0.05000