data_global _chemical_name_mineral 'Bityite' loop_ _publ_author_name 'Lin J C' 'Guggenheim S' _journal_name_full 'American Mineralogist' _journal_volume 68 _journal_year 1983 _journal_page_first 130 _journal_page_last 142 _publ_section_title ; The crystal structure of a Li,Be-rich brittle mica: a dioctahedral-trioctahedral intermediate ; _database_code_amcsd 0000888 _chemical_compound_source 'Mops pegmatite, Salisbury district, Zimbabwe' _chemical_formula_sum 'Ca Li.5 Al3.68 Si1.74 Be.58 O12 H2' _cell_length_a 5.058 _cell_length_b 8.763 _cell_length_c 19.111 _cell_angle_alpha 90 _cell_angle_beta 95.39 _cell_angle_gamma 90 _cell_volume 843.316 _exptl_crystal_density_diffrn 3.079 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-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 Ca1 0.00000 0.09104 0.25000 1.00000 ? Li1 0.25900 0.24800 0.50300 0.50000 0.01393 Al2 0.74580 0.91520 0.99990 1.00000 ? Al3 0.25350 0.08470 0.00000 1.00000 ? Al1 0.46530 0.92380 0.14210 0.71000 ? Si1 0.46530 0.92380 0.14210 0.05000 ? Be1 0.46530 0.92380 0.14210 0.24000 ? Al11 0.53460 0.07680 0.85520 0.15000 ? Si11 0.53460 0.07680 0.85520 0.81000 ? Be11 0.53460 0.07680 0.85520 0.04000 ? Al2 0.45750 0.25350 0.14430 0.12000 ? Si2 0.45750 0.25350 0.14430 0.88000 ? Al22 0.54360 0.74500 0.85720 0.70000 ? Be22 0.54360 0.74500 0.85720 0.30000 ? O1 0.95800 0.43970 0.05170 1.00000 ? O11 0.04600 0.56480 0.94020 1.00000 ? O2 0.40000 0.25200 0.05820 1.00000 ? O22 0.61000 0.74920 0.94670 1.00000 ? O3 0.36200 0.09270 0.17500 1.00000 ? O33 0.64200 0.91720 0.82310 1.00000 ? O4 0.27500 0.77530 0.16710 1.00000 ? O44 0.71400 0.22080 0.83130 1.00000 ? O5 0.29100 0.39020 0.17600 1.00000 ? O55 0.73000 0.60340 0.82250 1.00000 ? O-H6 0.44900 0.57040 0.04950 1.00000 ? O-H66 0.55000 0.43450 0.94900 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 Ca1 0.01747 0.01906 0.00734 -0.00089 0.00146 -0.00084 Al2 0.00488 0.00467 0.00458 0.00134 0.00000 0.00000 Al3 0.00450 0.00661 0.00550 -0.00134 0.00146 0.00042 Al1 0.00668 0.01517 0.00660 -0.00358 0.00049 0.00338 Si1 0.00668 0.01517 0.00660 -0.00358 0.00049 0.00338 Be1 0.00668 0.01517 0.00660 -0.00358 0.00049 0.00338 Al11 0.00540 0.00156 0.00202 0.00179 0.00049 -0.00093 Si11 0.00540 0.00156 0.00202 0.00179 0.00049 -0.00093 Be11 0.00540 0.00156 0.00202 0.00179 0.00049 -0.00093 Al2 0.00501 0.01206 0.00275 -0.00156 -0.00097 0.00093 Si2 0.00501 0.01206 0.00275 -0.00156 -0.00097 0.00093 Al22 0.00707 0.00117 0.00587 0.00201 0.00049 0.00034 Be22 0.00707 0.00117 0.00587 0.00201 0.00049 0.00034 O1 0.00642 0.00778 0.00220 0.00291 0.00097 0.00084 O11 0.00514 0.01089 0.00183 0.00112 0.00097 0.00253 O2 0.00899 0.00622 0.00495 0.00134 -0.00146 -0.00084 O22 0.00771 0.00428 0.00550 -0.00134 0.00097 0.00169 O3 0.01156 0.01284 0.00770 0.00313 0.00049 0.00338 O33 0.00899 0.00506 0.00844 -0.00335 0.00631 -0.00084 O4 0.00899 0.01478 0.00697 -0.00134 -0.00194 0.00084 O44 0.00771 0.00622 0.00990 0.00022 0.00049 0.00422 O5 0.00642 0.01128 0.00660 0.00313 -0.00097 0.00000 O55 0.00642 0.00856 0.00807 0.00156 -0.00194 -0.00338 O-H6 0.00257 0.01284 0.00569 0.00045 -0.00097 -0.00338 O-H66 0.01028 0.00506 0.00752 -0.00380 0.00534 0.00000