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 #35 from east Siberia Note: U(1,2) of WatB/NaB changed to match symmetry constraints ; _database_code_amcsd 0001417 _chemical_formula_sum 'Ca2 O30.92 Na.448 K Si12 (Al.54 Be2.46) H1.84' _cell_length_a 10.415 _cell_length_b 10.415 _cell_length_c 13.763 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1292.892 _exptl_crystal_density_diffrn 2.568 _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 0.23720 0.50000 0.01590 WatB 0.33333 0.66667 0.02500 0.23000 ? NaB 0.33333 0.66667 0.02500 0.11200 ? KC 0.00000 0.00000 0.25000 1.00000 ? Si1 0.07988 0.33542 0.11324 1.00000 ? Al2 0.00000 0.50000 0.25000 0.18000 ? Be2 0.00000 0.50000 0.25000 0.82000 ? O1 0.09290 0.38220 0.00000 1.00000 ? O2 0.19390 0.27580 0.13470 1.00000 ? O3 0.11420 0.47270 0.18070 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 WatB 0.03610 0.03610 0.12140 0.01805 0.00000 0.00000 NaB 0.03610 0.03610 0.12140 0.01805 0.00000 0.00000 KC 0.01860 0.01860 0.01960 0.00930 0.00000 0.00000 Si1 0.00950 0.01120 0.00690 0.00520 -0.00060 -0.00110 Al2 0.00800 0.00790 0.00830 0.00400 0.00000 0.00000 Be2 0.00800 0.00790 0.00830 0.00400 0.00000 0.00000 O1 0.03320 0.02340 0.00730 0.01460 0.00000 0.00000 O2 0.01900 0.02560 0.01720 0.01590 -0.00330 -0.00450 O3 0.01570 0.01320 0.01120 0.00820 -0.00020 -0.00300