#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000650.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9000650 loop_ _publ_author_name 'Miyake M' 'Minato I' 'Morikawa H' 'Iwai S I' _publ_section_title ; Crystal structure and sulphate force constants of barite, celesite, and anglesite ; _journal_name_full 'American Mineralogist' _journal_page_first 506 _journal_page_last 510 _journal_volume 63 _journal_year 1978 _chemical_formula_sum 'Ba O4 S' _chemical_name_mineral Barite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2c 2ab' _symmetry_space_group_name_H-M 'P b n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.157 _cell_length_b 8.884 _cell_length_c 5.457 _cell_volume 346.971 _[local]_cod_chemical_formula_sum_orig 'Ba S O4' _cod_database_code 9000650 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,y,1/2-z -x,-y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2+y,z 1/2+x,1/2-y,-z -x,-y,-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 Ba 0.01090 0.01080 0.01312 -0.00064 0.00000 0.00000 S 0.00960 0.01120 0.00935 -0.00032 0.00000 0.00000 O1 0.02335 0.01719 0.02565 0.00837 0.00000 0.00000 O2 0.01012 0.03519 0.02112 -0.00966 0.00000 0.00000 O3 0.01401 0.01919 0.01071 -0.00097 -0.00237 0.00025 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba 0.15850 0.18450 0.25000 S 0.19110 0.43750 0.75000 O1 0.10600 0.58780 0.75000 O2 0.04940 0.31770 0.75000 O3 0.31140 0.41990 0.97020