#------------------------------------------------------------------------------ #$Date: 2024-01-03 19:00:01 +0200 (Wed, 03 Jan 2024) $ #$Revision: 288653 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011074.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_9011074 loop_ _publ_author_name 'Marsh, R. E.' _publ_section_title ; The centrosymmetric - noncentrosymmetric ambiguity: some more examples ; _journal_issue 4 _journal_name_full 'Acta Crystallographica, Section A' _journal_page_first 450 _journal_page_last 455 _journal_paper_doi 10.1107/S0108767393012796 _journal_volume 50 _journal_year 1994 _chemical_compound_source Synthetic _chemical_formula_sum 'Fe0.24 Ni7.76 P0.63 Si2.37' _chemical_name_mineral Perryite _space_group_IT_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 12 _cell_length_a 6.6400 _cell_length_b 6.640 _cell_length_c 37.9819 _cell_volume 1450.252 _database_code_amcsd 0009330 _exptl_crystal_density_diffrn 7.625 _cod_original_sg_symbol_H-M 'R -3 c' _cod_original_formula_sum '(Ni7.76 Fe.24) (Si2.37 P.63)' _cod_database_code 9011074 loop_ _space_group_symop_operation_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z x,x-y,1/2+z 2/3+x,1/3+x-y,5/6+z 1/3+x,2/3+x-y,1/6+z y,x,1/2-z 2/3+y,1/3+x,5/6-z 1/3+y,2/3+x,1/6-z -x+y,y,1/2+z 2/3-x+y,1/3+y,5/6+z 1/3-x+y,2/3+y,1/6+z -x,-x+y,1/2-z 2/3-x,1/3-x+y,5/6-z 1/3-x,2/3-x+y,1/6-z -y,-x,1/2+z 2/3-y,1/3-x,5/6+z 1/3-y,2/3-x,1/6+z x-y,-y,1/2-z 2/3+x-y,1/3-y,5/6-z 1/3+x-y,2/3-y,1/6-z y,-x+y,-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z x-y,x,-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-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 Ni1 0.00660 0.01140 0.00010 0.00260 0.00050 0.00070 Fe1 0.00660 0.01140 0.00010 0.00260 0.00050 0.00070 Ni2 0.00600 0.00740 -0.00020 0.00260 -0.00110 0.00140 Fe2 0.00600 0.00740 -0.00020 0.00260 -0.00110 0.00140 Ni3 0.00860 0.00860 -0.00030 0.00430 0.00000 0.00000 Fe3 0.00860 0.00860 -0.00030 0.00430 0.00000 0.00000 Ni4 0.00860 0.00860 -0.00040 0.00430 0.00000 0.00000 Fe4 0.00860 0.00860 -0.00040 0.00430 0.00000 0.00000 Si1 0.00790 0.00810 0.00070 0.00400 0.00000 0.00000 P1 0.00790 0.00810 0.00070 0.00400 0.00000 0.00000 Si2 0.00770 0.00770 -0.00260 0.00380 0.00000 0.00000 P2 0.00770 0.00770 -0.00260 0.00380 0.00000 0.00000 Si3 0.00540 0.00540 -0.00410 0.00270 0.00000 0.00000 P3 0.00540 0.00540 -0.00410 0.00270 0.00000 0.00000 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 Ni1 0.33167 0.41760 0.05226 0.97000 0.00690 Fe1 0.33167 0.41760 0.05226 0.03000 0.00690 Ni2 0.33764 0.03347 0.01744 0.97000 0.00470 Fe2 0.33764 0.03347 0.01744 0.03000 0.00470 Ni3 0.00000 0.00000 0.21863 0.97000 0.00560 Fe3 0.00000 0.00000 0.21863 0.03000 0.00560 Ni4 0.00000 0.00000 0.05959 0.97000 0.00560 Fe4 0.00000 0.00000 0.05959 0.03000 0.00560 Si1 -0.31572 0.00000 0.25000 0.79000 0.00560 P1 -0.31572 0.00000 0.25000 0.21000 0.00560 Si2 0.00000 0.00000 0.15823 0.79000 0.00430 P2 0.00000 0.00000 0.15823 0.21000 0.00430 Si3 0.00000 0.00000 0.00000 0.79000 0.00220 P3 0.00000 0.00000 0.00000 0.21000 0.00220 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2024-01-03T19:00:00+02:00 ; Corrected atom-site coordinates after consulting the updated version of AMCSD entry 0009330. Added the _cell_formula_units_Z data item. ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0009330