data_global _chemical_name_mineral 'Milarite' loop_ _publ_author_name 'Hawthorne F C' 'Kimata M' 'Cerny P' 'Ball N A' 'Rossman G R' 'Grice J D' _journal_name_full 'American Mineralogist' _journal_volume 76 _journal_year 1991 _journal_page_first 1836 _journal_page_last 1856 _publ_section_title ; The crystal chemistry of the milarite-group minerals sample #33 from Tittling Note: U(1,2) of WatB/NaB/KC changed to match symmetry constraints ; _database_code_amcsd 0001416 _chemical_formula_sum 'Ca1.968 Y.032 Na.24 O30.72 K Si12 (Al.729 Be2.271) H1.44' _cell_length_a 10.404 _cell_length_b 10.404 _cell_length_c 13.825 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1295.974 _exptl_crystal_density_diffrn 2.554 _symmetry_space_group_name_H-M 'P 6/m c c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,-z' 'x-y,x,z' '-y,-x,1/2+z' 'y,x,1/2-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,-z' '-x,-y,z' 'x,x-y,1/2+z' '-x,-x+y,1/2-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,-z' 'y,-x+y,z' '-x+y,y,1/2+z' 'x-y,-y,1/2-z' '-x,-y,-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 CaA 0.33333 0.66667 0.24100 0.49200 0.01540 YA 0.33333 0.66667 0.24100 0.00800 0.01540 NaB 0.33333 0.66667 0.03490 0.06000 ? WatB 0.33333 0.66667 0.03490 0.18000 ? KC 0.00000 0.00000 0.25000 1.00000 ? Si1 0.08168 0.33625 0.11257 1.00000 ? Al2 0.00000 0.50000 0.25000 0.24300 ? Be2 0.00000 0.50000 0.25000 0.75700 ? O1 0.09460 0.38300 0.00000 1.00000 ? O2 0.19510 0.27590 0.13400 1.00000 ? O3 0.11540 0.47290 0.18040 1.00000 ? 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 NaB 0.04270 0.04270 0.09000 0.02135 0.00000 0.00000 WatB 0.04270 0.04270 0.09000 0.02135 0.00000 0.00000 KC 0.01830 0.01830 0.02040 0.00915 0.00000 0.00000 Si1 0.00870 0.01030 0.00730 0.00470 -0.00030 -0.00070 Al2 0.00980 0.00930 0.00810 0.00490 0.00000 0.00000 Be2 0.00980 0.00930 0.00810 0.00490 0.00000 0.00000 O1 0.02980 0.02080 0.00680 0.01290 0.00000 0.00000 O2 0.01690 0.02300 0.01620 0.01450 -0.00220 -0.00240 O3 0.01310 0.01250 0.01120 0.00700 -0.00060 -0.00240