#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/33/9003306.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_9003306 loop_ _publ_author_name 'Walker, D.' 'Verma, P. K.' 'Cranswick, L. M. D.' 'Jones, R. L.' 'Clark, S. M.' 'Buhre, S.' _publ_section_title ; Halite-sylvite thermoelasticity Sample: als2k10, T = 600 C, P = 0.0 kbar, cell volume = 203.71 ang**3 ; _journal_name_full 'American Mineralogist' _journal_page_first 204 _journal_page_last 210 _journal_volume 89 _journal_year 2004 _chemical_formula_structural (K.1Na.9)Cl _chemical_formula_sum 'Cl K0.1 Na0.9' _chemical_name_mineral (K.1Na.9)Cl _space_group_IT_number 225 _symmetry_space_group_name_Hall '-F 4 2 3' _symmetry_space_group_name_H-M 'F m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 5.8840 _cell_length_b 5.8840 _cell_length_c 5.8840 _cell_volume 203.713 _diffrn_ambient_pressure 0 _diffrn_ambient_temperature 873.15 _exptl_crystal_density_diffrn 1.958 _[local]_cod_cif_authors_sg_H-M 'F m 3 m' _[local]_cod_chemical_formula_sum_orig '(K.1 Na.9) Cl' _cod_database_code 9003306 _amcsd_database_code AMCSD#0003394 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z z,-x,y z,1/2-x,1/2+y 1/2+z,-x,1/2+y 1/2+z,1/2-x,y -y,z,-x -y,1/2+z,1/2-x 1/2-y,z,1/2-x 1/2-y,1/2+z,-x x,-y,z x,1/2-y,1/2+z 1/2+x,-y,1/2+z 1/2+x,1/2-y,z -z,x,-y -z,1/2+x,1/2-y 1/2-z,x,1/2-y 1/2-z,1/2+x,-y y,-z,x y,1/2-z,1/2+x 1/2+y,-z,1/2+x 1/2+y,1/2-z,x -x,y,-z -x,1/2+y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2+y,-z x,-z,-y x,1/2-z,1/2-y 1/2+x,-z,1/2-y 1/2+x,1/2-z,-y -z,y,x -z,1/2+y,1/2+x 1/2-z,y,1/2+x 1/2-z,1/2+y,x y,-x,-z y,1/2-x,1/2-z 1/2+y,-x,1/2-z 1/2+y,1/2-x,-z -x,z,y -x,1/2+z,1/2+y 1/2-x,z,1/2+y 1/2-x,1/2+z,y z,-y,-x z,1/2-y,1/2-x 1/2+z,-y,1/2-x 1/2+z,1/2-y,-x -y,x,z -y,1/2+x,1/2+z 1/2-y,x,1/2+z 1/2-y,1/2+x,z x,z,y x,1/2+z,1/2+y 1/2+x,z,1/2+y 1/2+x,1/2+z,y -z,-y,-x -z,1/2-y,1/2-x 1/2-z,-y,1/2-x 1/2-z,1/2-y,-x y,x,z y,1/2+x,1/2+z 1/2+y,x,1/2+z 1/2+y,1/2+x,z -x,-z,-y -x,1/2-z,1/2-y 1/2-x,-z,1/2-y 1/2-x,1/2-z,-y z,y,x z,1/2+y,1/2+x 1/2+z,y,1/2+x 1/2+z,1/2+y,x -y,-x,-z -y,1/2-x,1/2-z 1/2-y,-x,1/2-z 1/2-y,1/2-x,-z z,x,-y z,1/2+x,1/2-y 1/2+z,x,1/2-y 1/2+z,1/2+x,-y -y,-z,x -y,1/2-z,1/2+x 1/2-y,-z,1/2+x 1/2-y,1/2-z,x x,y,-z x,1/2+y,1/2-z 1/2+x,y,1/2-z 1/2+x,1/2+y,-z -z,-x,y -z,1/2-x,1/2+y 1/2-z,-x,1/2+y 1/2-z,1/2-x,y y,z,-x y,1/2+z,1/2-x 1/2+y,z,1/2-x 1/2+y,1/2+z,-x -x,-y,z -x,1/2-y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2-y,z -z,x,y -z,1/2+x,1/2+y 1/2-z,x,1/2+y 1/2-z,1/2+x,y y,-z,-x y,1/2-z,1/2-x 1/2+y,-z,1/2-x 1/2+y,1/2-z,-x -x,y,z -x,1/2+y,1/2+z 1/2-x,y,1/2+z 1/2-x,1/2+y,z z,-x,-y z,1/2-x,1/2-y 1/2+z,-x,1/2-y 1/2+z,1/2-x,-y -y,z,x -y,1/2+z,1/2+x 1/2-y,z,1/2+x 1/2-y,1/2+z,x x,-y,-z x,1/2-y,1/2-z 1/2+x,-y,1/2-z 1/2+x,1/2-y,-z -x,z,-y -x,1/2+z,1/2-y 1/2-x,z,1/2-y 1/2-x,1/2+z,-y z,-y,x z,1/2-y,1/2+x 1/2+z,-y,1/2+x 1/2+z,1/2-y,x -y,x,-z -y,1/2+x,1/2-z 1/2-y,x,1/2-z 1/2-y,1/2+x,-z x,-z,y x,1/2-z,1/2+y 1/2+x,-z,1/2+y 1/2+x,1/2-z,y -z,y,-x -z,1/2+y,1/2-x 1/2-z,y,1/2-x 1/2-z,1/2+y,-x y,-x,z y,1/2-x,1/2+z 1/2+y,-x,1/2+z 1/2+y,1/2-x,z -x,-z,y -x,1/2-z,1/2+y 1/2-x,-z,1/2+y 1/2-x,1/2-z,y z,y,-x z,1/2+y,1/2-x 1/2+z,y,1/2-x 1/2+z,1/2+y,-x -y,-x,z -y,1/2-x,1/2+z 1/2-y,-x,1/2+z 1/2-y,1/2-x,z x,z,-y x,1/2+z,1/2-y 1/2+x,z,1/2-y 1/2+x,1/2+z,-y -z,-y,x -z,1/2-y,1/2+x 1/2-z,-y,1/2+x 1/2-z,1/2-y,x y,x,-z y,1/2+x,1/2-z 1/2+y,x,1/2-z 1/2+y,1/2+x,-z -z,-x,-y -z,1/2-x,1/2-y 1/2-z,-x,1/2-y 1/2-z,1/2-x,-y y,z,x y,1/2+z,1/2+x 1/2+y,z,1/2+x 1/2+y,1/2+z,x -x,-y,-z -x,1/2-y,1/2-z 1/2-x,-y,1/2-z 1/2-x,1/2-y,-z z,x,y z,1/2+x,1/2+y 1/2+z,x,1/2+y 1/2+z,1/2+x,y -y,-z,-x -y,1/2-z,1/2-x 1/2-y,-z,1/2-x 1/2-y,1/2-z,-x loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.00000 0.00000 0.00000 0.10000 Na 0.00000 0.00000 0.00000 0.90000 Cl 0.50000 0.50000 0.50000 1.00000