#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9001505.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_9001505 loop_ _publ_author_name 'Dai, Y. S.' 'Harlow, G. E.' _publ_section_title ; Description and crystal structure of vonbezingite, a new Ca-Cu-SO4-H2O mineral from the Kalahari manganese field, South Africa ; _journal_name_full 'American Mineralogist' _journal_page_first 1292 _journal_page_last 1300 _journal_volume 77 _journal_year 1992 _chemical_formula_sum 'Ca6 Cu3 O26 S3' _chemical_name_mineral Vonbezingite _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 108.68 _cell_angle_gamma 90 _cell_length_a 15.122 _cell_length_b 14.358 _cell_length_c 22.063 _cell_volume 4538.010 _exptl_crystal_density_diffrn 2.761 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_1542' _[local]_cod_chemical_formula_sum_orig 'Cu3 Ca6 S3 O26' _cod_database_code 9001505 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1A 0.25560 0.87860 0.50250 Cu1B 0.75550 0.62510 0.50360 Cu2A 0.19280 0.54000 0.74700 Cu2B 0.82210 0.96480 0.25360 Cu2C 0.69340 0.79200 0.74750 Cu2D 0.32310 0.71890 0.25410 Ca1A 0.66220 0.69220 0.60790 Ca1B 0.35090 0.81200 0.39670 Ca1C 0.15810 0.93790 0.60890 Ca1D -0.15500 0.55820 0.39420 Ca2A 0.44810 0.86320 0.64590 Ca2B 0.55570 0.86220 0.85500 Ca2C -0.05150 0.88550 0.14660 Ca2D 0.05580 0.88860 0.35520 Ca3A 0.23100 0.69130 0.61280 Ca3B 0.77920 0.80490 0.38680 Ca3C 0.72840 0.94380 0.61130 Ca3D 0.27130 0.55940 0.38610 S1A 0.90500 0.92820 0.53350 S1B 0.10050 0.57400 0.46430 S1C 0.40480 0.67640 0.53340 S1D 0.60130 0.82010 0.46770 S2A 0.49160 0.01450 0.75060 S2B 0.00290 0.73550 0.25220 O1A 0.75050 0.81400 0.68100 O1B 0.26640 0.69180 0.32090 O1C 0.77080 0.93440 0.32180 O1D 0.23990 0.56110 0.67680 O2A 0.33350 0.94010 0.46350 O2B 0.67480 0.56420 0.54170 O2C 0.17360 0.80620 0.53930 O2D 0.83680 0.69380 0.46470 O3A 0.58320 0.76190 0.67760 O3B 0.43100 0.75630 0.32390 O3C 0.06580 0.99530 0.67610 O3D -0.07440 0.48840 0.32130 O4A 0.20510 0.82100 0.41830 O4B 0.80790 0.68690 0.58750 O4C 0.30780 0.93810 0.58610 O4D -0.30060 0.56760 0.42020 O5A 0.30490 0.93660 0.31720 O5B 0.70950 0.56650 0.68520 O5C 0.20890 0.80950 0.68200 O5D 0.80650 0.68370 0.32050 O6A 0.86600 0.00850 0.69010 O6B 0.12550 0.50480 0.31170 O6C 0.37020 0.74430 0.68350 O6D 0.64110 0.74280 0.31550 O7A 0.46200 0.55350 0.41580 O7B 0.47250 0.06090 0.42320 O7C 0.03460 0.69600 0.58810 O7D 0.96640 0.80100 0.40750 O8A 0.99640 0.88100 0.55070 O8B 0.00720 0.61830 0.44340 O8C 0.51030 0.87290 0.44920 O8D 0.49860 0.63170 0.55810 O9A 0.84620 0.89170 0.56660 O9B 0.16070 0.61500 0.43460 O9C 0.66440 0.86700 0.43670 O9D 0.33810 0.62470 0.55860 O10A 0.86470 0.92280 0.46010 O10B 0.13580 0.58000 0.53840 O10C 0.64630 0.82500 0.53510 O10D 0.37130 0.66800 0.46580 O11A 0.08380 0.97090 0.45160 O11B 0.09180 0.47320 0.44850 O11C 0.41140 0.77400 0.55080 O11D 0.58250 0.72380 0.44890 O12A 0.44190 0.57520 0.25120 O12B 0.94470 0.81950 0.25090 O13A 0.51620 0.01700 0.69200 O13B 0.02580 0.73490 0.19230 O14A 0.08630 0.74200 0.30800 O14B 0.42570 0.51410 0.69230 O15A 0.56780 0.90650 0.24640 O15B 0.95060 0.84960 0.75560