#------------------------------------------------------------------------------ #$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $ #$Revision: 294031 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004537.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_9004537 loop_ _publ_author_name 'Back, M. E.' 'Grice, J. D.' 'Gault, R. A.' 'Criddle, A. J.' 'Mandarino, J. A.' _publ_section_title ; Walforite, a new tellurite species from the Wendy Open Pit, El Indio-Tambo Mining Property, Chile ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1261 _journal_page_last 1268 _journal_volume 37 _journal_year 1999 _chemical_compound_source 'Wendy Open Pit, El Indio-Tambo Mining Property, Chile' _chemical_formula_sum 'Fe0.59 Mg0.05 O8 Te3.28 Ti0.08' _chemical_name_mineral Walfordite _space_group_IT_number 206 _symmetry_space_group_name_Hall '-I 2b 2c 3' _symmetry_space_group_name_H-M 'I a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.011 _cell_length_b 11.011 _cell_length_c 11.011 _cell_volume 1334.997 _database_code_amcsd 0005629 _exptl_crystal_density_diffrn 5.816 _cod_original_sg_symbol_H-M 'I 21/a -3' _cod_original_formula_sum 'Fe.59 Te3.28 Ti.08 Mg.05 O8' _cod_database_code 9004537 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,1/2+z 1/2+z,x,1/2-y +z,1/2+x,-y 1/2+z,-x,y +z,1/2-x,1/2+y -z,x,1/2+y 1/2-z,1/2+x,+y -z,-x,-y 1/2-z,1/2-x,1/2-y 1/2+y,1/2-z,-x +y,-z,1/2-x -y,1/2-z,x 1/2-y,-z,1/2+x 1/2-y,z,-x -y,1/2+z,1/2-x y,z,x 1/2+y,1/2+z,1/2+x x,1/2-y,1/2+z 1/2+x,-y,+z -x,y,1/2+z 1/2-x,1/2+y,+z x,1/2+y,-z 1/2+x,+y,1/2-z -x,-y,-z 1/2-x,1/2-y,1/2-z 1/2-z,-x,1/2+y -z,1/2-x,+y 1/2-z,x,-y -z,1/2+x,1/2-y z,-x,1/2-y 1/2+z,1/2-x,-y z,x,y 1/2+z,1/2+x,1/2+y 1/2-y,1/2+z,x -y,+z,1/2+x y,1/2+z,-x 1/2+y,+z,1/2-x 1/2+y,-z,x +y,1/2-z,1/2+x -y,-z,-x 1/2-y,1/2-z,1/2-x -x,1/2+y,1/2-z 1/2-x,+y,-z x,-y,1/2-z 1/2+x,1/2-y,-z -x,1/2-y,z 1/2-x,-y,1/2+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 Fe 0.00000 0.00000 0.00000 0.59000 0.01140 Te1 0.00000 0.00000 0.00000 0.28000 0.01140 Ti 0.00000 0.00000 0.00000 0.08000 0.01140 Mg 0.00000 0.00000 0.00000 0.05000 0.01140 Te2 0.21099 0.00000 0.25000 1.00000 0.01970 O1 0.43610 0.13350 0.39620 1.00000 0.02480 O2 0.17250 0.17250 0.17250 1.00000 0.02130 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.10.1 Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius ; 2024-08-07T19:39:11+03:00 ;Changed the following '_atom_site_label' values: the first duplicated label 'Te' converted to 'Te1' duplicated label 'Te' at index 4 converted to 'Te2' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0005629