#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013711.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_9013711 loop_ _publ_author_name 'Alvaro, M.' 'Nestola, F.' 'Ballaran, T. B.' 'Camara, F.' 'Domeneghetti, M. C.' 'Tazzoli, V.' _publ_section_title ; High-pressure phase transition of a natural pigeonite Locality: Parana, Brazil Note: P = 3.172 GPa ; _journal_name_full 'American Mineralogist' _journal_page_first 300 _journal_page_last 311 _journal_volume 95 _journal_year 2010 _chemical_formula_sum 'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98' _chemical_name_mineral Pigeonite _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 107.92 _cell_angle_gamma 90 _cell_length_a 9.622 _cell_length_b 8.861 _cell_length_c 5.181 _cell_volume 420.305 _diffrn_ambient_pressure 3.172e+06 _exptl_crystal_density_diffrn 3.705 _[local]_cod_chemical_formula_sum_orig 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6' _cod_database_code 9013711 _amcsd_database_code AMCSD#0005007 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 _atom_site_occupancy _atom_site_U_iso_or_equiv FeA 0.25050 0.65630 0.22840 0.25300 0.01000 MgA 0.25050 0.65630 0.22840 0.74700 0.01000 FeB 0.25620 0.02180 0.22340 0.75500 0.01110 MgB 0.25620 0.02180 0.22340 0.12400 0.01110 CaB 0.25100 0.02800 0.27700 0.12100 0.03000 SiA 0.04180 0.34170 0.27400 0.99000 0.00860 AlA 0.04180 0.34170 0.27400 0.01000 0.00860 SiB 0.54970 0.83800 0.23340 0.99000 0.00790 AlB 0.54970 0.83800 0.23340 0.01000 0.00790 O1A 0.86680 0.33810 0.17100 1.00000 0.00800 O1B 0.37410 0.83740 0.13100 1.00000 0.00800 O2A 0.11870 0.50210 0.32900 1.00000 0.01200 O2B 0.62800 0.98780 0.37100 1.00000 0.01300 O3A 0.10300 0.26160 0.57500 1.00000 0.02000 O3B 0.60700 0.70550 0.47100 1.00000 0.01300