data_global _chemical_name_mineral 'Anhydrite' loop_ _publ_author_name 'Morikawa H' 'Tomita T' 'Minato I' 'Iwai S' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 31 _journal_year 1975 _journal_page_first 2164 _journal_page_last 2165 _publ_section_title ; Anhydrite: a refinement ; _database_code_amcsd 0020852 _chemical_compound_source 'Berchtesgaden, Germany' _chemical_formula_sum 'Ca S O4' _cell_length_a 6.992 _cell_length_b 6.999 _cell_length_c 6.240 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 305.367 _exptl_crystal_density_diffrn 2.961 _symmetry_space_group_name_H-M 'B m m b' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' 'x,1/2+y,-z' '1/2+x,1/2+y,1/2-z' '-x,1/2-y,z' '1/2-x,1/2-y,1/2+z' '-x,y,z' '1/2-x,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,1/2+z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2-z' '-x,-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 Ca 0.00000 0.25000 0.34780 S 0.00000 0.75000 0.15560 O1 0.17000 0.75000 0.01570 O2 0.00000 0.58140 0.29720 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 Ca 0.01115 0.00819 0.00809 0.00000 0.00000 0.00000 S 0.00892 0.00869 0.00690 0.00000 0.00000 0.00000 O1 0.00892 0.02085 0.01065 0.00000 0.00243 0.00000 O2 0.01957 0.00794 0.01144 0.00000 0.00000 0.00221