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 #25 from Guanajuato Note: U(1,2) of WatB/NaB changed to match symmetry constraints ; _database_code_amcsd 0001415 _chemical_formula_sum 'Ca2 Na.188 O30.668 K Si12 (Al.81 Be2.19) H1.336' _cell_length_a 10.410 _cell_length_b 10.410 _cell_length_c 13.845 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1299.347 _exptl_crystal_density_diffrn 2.541 _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 0.24370 0.50000 0.01890 NaB 0.33333 0.66667 0.04040 0.04700 ? WatB 0.33333 0.66667 0.04040 0.16700 ? KC 0.00000 0.00000 0.25000 1.00000 ? Si1 0.08239 0.33642 0.11217 1.00000 ? Al2 0.00000 0.50000 0.25000 0.27000 ? Be2 0.00000 0.50000 0.25000 0.73000 ? O1 0.09540 0.38350 0.00000 1.00000 ? O2 0.19570 0.27610 0.13420 1.00000 ? O3 0.11600 0.47300 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 0.06850 0.06850 0.06950 0.03425 0.00000 0.00000 WatB 0.06850 0.06850 0.06950 0.03425 0.00000 0.00000 KC 0.02060 0.02060 0.02040 0.01030 0.00000 0.00000 Si1 0.01000 0.01170 0.00670 0.00530 -0.00050 -0.00080 Al2 0.01100 0.01010 0.00740 0.00550 0.00000 0.00000 Be2 0.01100 0.01010 0.00740 0.00550 0.00000 0.00000 O1 0.02900 0.02220 0.00710 0.01280 0.00000 0.00000 O2 0.01780 0.02440 0.01600 0.01460 -0.00170 -0.00290 O3 0.01450 0.01380 0.01040 0.00740 -0.00030 -0.00280