#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015949.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_9015949 loop_ _publ_author_name 'Krivovichev, S. V.' 'Shcherbakova, E. P.' 'Nishanbaev, T. P.' _publ_section_title ; The crystal structure of svyatoslavite and evolution of complexity during crystallization of a CaAl2Si2O8 melt: A structural automata description ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 585 _journal_page_last 592 _journal_volume 50 _journal_year 2012 _chemical_compound_source 'mine #45 near Kopeysk, Chelyabinsk area, southern Urals, Russia' _chemical_formula_sum 'Al Ca0.5 O4 Si' _chemical_name_mineral Svyatoslavite _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 90.00 _cell_angle_gamma 90 _cell_length_a 8.220 _cell_length_b 8.951 _cell_length_c 4.828 _cell_volume 355.231 _database_code_amcsd 0019485 _exptl_crystal_density_diffrn 2.601 _[local]_cod_chemical_formula_sum_orig 'Ca.5 Al Si O4' _cod_database_code 9015949 loop_ _space_group_symop_operation_xyz x,y,z -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 Ca1 0.00710 0.00960 0.01860 0.00000 -0.00080 -0.00240 Ca2 0.00790 0.00840 0.00740 0.00080 -0.00030 0.00030 Al1 0.00560 0.00750 0.00750 -0.00060 0.00080 -0.00020 Al2 0.00650 0.00830 0.00760 0.00040 -0.00020 0.00020 Si1 0.00450 0.00750 0.00700 -0.00010 -0.00050 -0.00100 Si2 0.00620 0.01130 0.00910 0.00160 -0.00360 -0.00150 O1 0.00660 0.00910 0.01620 -0.00070 -0.00390 -0.00170 O2 0.00340 0.03210 0.01390 0.00050 0.00160 0.00540 O3 0.00950 0.01130 0.01110 0.00100 0.00130 0.00070 O4 0.01180 0.00910 0.00750 -0.00180 -0.00170 0.00220 O5 0.01470 0.00940 0.01080 -0.00020 -0.00300 0.00280 O6 0.00730 0.02560 0.01460 0.00350 -0.00060 -0.00970 O7 0.01510 0.00840 0.01120 -0.00330 -0.00020 -0.00290 O8 0.00710 0.00960 0.01860 0.00000 -0.00080 -0.00240 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 0.74926 0.47314 0.85540 0.91900 0.01180 Ca2 0.75260 0.49620 0.66200 0.08100 0.02400 Al1 0.07023 0.34176 0.39740 1.00000 0.00790 Al2 0.56514 0.13918 0.89730 1.00000 0.00690 Si1 0.95079 0.15317 0.90240 1.00000 0.00740 Si2 0.44897 0.32920 0.39000 1.00000 0.00630 O1 0.06580 0.18260 0.17030 1.00000 0.00890 O2 0.02950 -0.00190 0.76300 1.00000 0.01060 O3 0.76560 0.13960 -0.00060 1.00000 0.01650 O4 0.95720 0.30180 0.69390 1.00000 0.01060 O5 0.56050 0.29360 0.66010 1.00000 0.00950 O6 0.53690 0.47180 0.22260 1.00000 0.01170 O7 0.26980 0.37630 0.47830 1.00000 0.01590 O8 0.44410 0.17730 0.18830 1.00000 0.01160 _journal_paper_doi 10.3749/canmin.50.3.585