data_global _chemical_name_mineral 'Microsommite' loop_ _publ_author_name 'Bonaccorsi E' 'Comodi P' 'Merlino S' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 22 _journal_year 1995 _journal_page_first 367 _journal_page_last 374 _publ_section_title ; Thermal behaviour of davyne-group minerals Sample: T = 293 K ; _database_code_amcsd 0007925 _chemical_formula_sum 'Ca Cl1.12 Na2.01 K.99 S.44 O13.76 Si3 Al3' _cell_length_a 12.784 _cell_length_b 12.784 _cell_length_c 5.346 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 756.647 _exptl_crystal_density_diffrn 2.476 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-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 Ca 0.33333 0.66667 0.07500 1.00000 0.01380 Cl 0.36210 0.68100 0.25300 0.33333 0.05200 Na 0.15170 0.30890 0.30700 0.50000 0.02900 K 0.21930 0.11250 0.79800 0.33000 0.04000 Na 0.21930 0.11250 0.79800 0.17000 0.04000 S1 0.00000 0.00000 0.30000 0.44000 0.03300 OA1 0.00000 0.00000 0.58700 0.22000 0.08000 OA2 0.00000 0.00000 0.01300 0.22000 0.08000 OB1 0.06300 0.11600 0.18700 0.22000 0.08000 OB2 0.05200 0.12100 0.40300 0.22000 0.06000 Cl* 0.09700 0.09000 0.08000 0.04000 0.08000 Si 0.32780 0.40980 0.78250 1.00000 0.00690 Al 0.06960 0.40990 0.78060 1.00000 0.00730 O1 0.21170 0.42530 0.74700 1.00000 0.01900 O2 0.10670 0.55990 0.77400 1.00000 0.01800 O3 -0.02290 0.31780 0.53600 1.00000 0.01800 O4 0.00370 0.33260 0.05300 1.00000 0.01200