#------------------------------------------------------------------------------ #$Date: 2018-06-13 04:33:52 +0300 (Wed, 13 Jun 2018) $ #$Revision: 208305 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/80/9008086.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_9008086 loop_ _publ_author_name 'Peacor, D. R.' 'Buerger, M. J.' _publ_section_title ;Determination and refinement of the crystal structure of bustamite, CaMnSi2O6 Locality: Franklin, New Jersey, USA ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 331 _journal_page_last 343 _journal_volume 117 _journal_year 1962 _chemical_formula_sum 'Ca Mn O6 Si2' _chemical_name_mineral Bustamite _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-F 1' _space_group_name_H-M_alt 'F -1' _cell_angle_alpha 89.48 _cell_angle_beta 94.85 _cell_angle_gamma 102.93 _cell_length_a 15.412 _cell_length_b 7.157 _cell_length_c 13.824 _cell_volume 1480.777 _exptl_crystal_density_diffrn 3.326 _cod_depositor_comments ; Updating space group information. 2018-06-13, Antanas Vaitkus ; _cod_original_formula_sum 'Ca Mn Si2 O6' _cod_database_code 9008086 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x,1/2+y,1/2+z 3 1/2+x,y,1/2+z 4 1/2+x,1/2+y,z 5 -x,-y,-z 6 -x,1/2-y,1/2-z 7 1/2-x,-y,1/2-z 8 1/2-x,1/2-y,-z 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 Ca1 0.09940 0.15830 0.37850 1.00000 0.00874 Mn1 0.10090 0.67250 0.37330 1.00000 0.00709 Mn2 0.25000 0.00000 0.25000 1.00000 0.00709 Ca3 0.25000 0.50000 0.25000 1.00000 0.00925 Si1 0.08840 0.20030 0.13430 1.00000 0.00431 Si2 0.08880 0.64540 0.13250 1.00000 0.00405 Si3 0.19750 0.98050 0.02180 1.00000 0.00203 O1 0.21580 0.97580 0.40270 1.00000 0.00861 O2 0.20180 0.48400 0.40690 1.00000 0.00722 O3 0.15630 0.18380 0.22930 1.00000 0.00608 O4 0.15090 0.72060 0.23150 1.00000 0.00633 O5 0.01310 0.39640 0.35490 1.00000 0.00811 O6 0.01400 0.85130 0.37170 1.00000 0.00836 O7 0.12870 0.12400 0.03930 1.00000 0.00722 O8 0.13640 0.76250 0.04110 1.00000 0.00367 O9 0.09260 0.42500 0.11470 1.00000 0.01697