#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013713.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_9013713 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 = 3.649 GPa ; _journal_name_full 'American Mineralogist' _journal_page_first 300 _journal_page_last 311 _journal_paper_doi 10.2138/am.2010.3175 _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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.11 _cell_angle_gamma 90 _cell_length_a 9.494 _cell_length_b 8.818 _cell_length_c 5.060 _cell_volume 410.833 _diffrn_ambient_pressure 3.649e+06 _exptl_crystal_density_diffrn 3.791 _cod_original_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6' _cod_database_code 9013713 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z 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 FeA 0.00000 0.90640 0.25000 0.25300 0.00980 MgA 0.00000 0.90640 0.25000 0.74700 0.00980 FeB 0.00000 0.27790 0.25000 0.75500 0.01570 MgB 0.00000 0.27790 0.25000 0.12400 0.01570 CaB 0.00000 0.27790 0.25000 0.12100 0.01570 Si 0.29560 0.09050 0.22370 0.99000 0.00810 Al 0.29560 0.09050 0.22370 0.01000 0.00810 O1 0.12160 0.08930 0.14300 1.00000 0.00100 O2 0.37320 0.23950 0.36000 1.00000 0.01200 O3 0.35170 0.04960 0.94500 1.00000 0.01500