#------------------------------------------------------------------------------ #$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $ #$Revision: 285095 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009488.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_9009488 loop_ _publ_author_name 'Braithwaite, R. S. W.' 'Dunn, P. J.' 'Pritchard, R. G.' 'Paar, W. H.' _publ_section_title ; Iowaite, a re-investigation ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 79 _journal_page_last 85 _journal_paper_doi 10.1180/minmag.1994.058.390.08 _journal_volume 58 _journal_year 1994 _chemical_compound_source 'Palabora open pit mine, Phalaborwa, Transvaal' _chemical_formula_sum 'Cl0.25 Fe0.25 H14 Mg0.75 O2.5' _chemical_name_mineral Iowaite _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 3.1183 _cell_length_b 3.1183 _cell_length_c 24.113 _cell_volume 203.057 _database_code_amcsd 0014506 _exptl_crystal_density_diffrn 2.335 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum '(Mg.75 Fe.25) O2.5 H14 Cl.25' _cod_database_code 9009488 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,z 2/3+x,1/3+x-y,1/3+z 1/3+x,2/3+x-y,2/3+z y,x,-z 2/3+y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z -x+y,y,z 2/3-x+y,1/3+y,1/3+z 1/3-x+y,2/3+y,2/3+z -x,-x+y,-z 2/3-x,1/3-x+y,1/3-z 1/3-x,2/3-x+y,2/3-z -y,-x,z 2/3-y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z x-y,-y,-z 2/3+x-y,1/3-y,1/3-z 1/3+x-y,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 -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 Mg 0.00770 0.00770 0.02680 0.00390 0.00000 0.00000 Fe 0.00770 0.00770 0.02680 0.00390 0.00000 0.00000 O 0.01660 0.01660 0.01910 0.00580 0.00000 0.00000 Cl 0.24500 0.23200 0.04600 0.00000 0.00000 0.01700 Wat 0.24500 0.23200 0.04600 0.00000 0.00000 0.01700 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 _atom_site_type_symbol _atom_site_attached_hydrogens Mg 0.00000 0.00000 0.00000 0.75000 ? Mg 0 Fe 0.00000 0.00000 0.00000 0.25000 ? Fe 0 O 0.33333 0.66667 0.04206 1.00000 ? O 0 H 0.33333 0.66667 0.06700 1.00000 0.01000 H 0 Cl 0.21050 0.78950 0.16667 0.04170 ? Cl 0 Wat 0.21050 0.78950 0.16667 0.08330 ? O 2 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-23T09:17:26+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0014506 _cell_formula_units_Z 3