#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013709.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_9013709 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 Note: P = 1.794 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_compound_source 'Parana, Brazil' _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 108.09 _cell_angle_gamma 90 _cell_length_a 9.659 _cell_length_b 8.877 _cell_length_c 5.218 _cell_volume 425.291 _database_code_amcsd 0005006 _diffrn_ambient_pressure 1.794e+06 _exptl_crystal_density_diffrn 3.662 _cod_original_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6' _cod_database_code 9013709 loop_ _space_group_symop_operation_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 0.25130 0.65590 0.23050 0.25300 0.01080 MgA 0.25130 0.65590 0.23050 0.74700 0.01080 FeB 0.25640 0.02050 0.22720 0.75500 0.01340 MgB 0.25640 0.02050 0.22720 0.12400 0.01340 CaB 0.25000 0.03300 0.27900 0.12100 0.03000 SiA 0.04260 0.34160 0.27360 0.99000 0.00970 AlA 0.04260 0.34160 0.27360 0.01000 0.00970 SiB 0.54920 0.83820 0.23600 0.99000 0.00850 AlB 0.54920 0.83820 0.23600 0.01000 0.00850 O1A 0.86800 0.33800 0.16900 1.00000 0.00900 O1B 0.37300 0.83850 0.13300 1.00000 0.01000 O2A 0.12300 0.50020 0.33300 1.00000 0.01300 O2B 0.62700 0.98940 0.37000 1.00000 0.01500 O3A 0.10200 0.26000 0.57200 1.00000 0.02400 O3B 0.60500 0.70900 0.47500 1.00000 0.02000 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0005006