data_global _chemical_name_mineral 'Bityite' loop_ _publ_author_name 'Gatta G D' 'Nenert G' 'Guastella G' 'Lotti P' 'Guastoni A' 'Rizzato S' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 55 _journal_page_last 72 _publ_section_title ; A single-crystal neutron and X-ray diffraction study of a Li,Be-bearing brittle mica Note: Neutron, T = 20 K ; _database_code_amcsd 0020140 _chemical_compound_source 'Harding pegmatite, New Mexico, USA' _chemical_formula_sum '(Ca.81 Na.19) Li.291 Al3.864 Si1.904 Be.16 O12 H1.672' _cell_length_a 5.0590 _cell_length_b 8.7909 _cell_length_c 19.0176 _cell_angle_alpha 90 _cell_angle_beta 95.459 _cell_angle_gamma 90 _cell_volume 841.937 _exptl_crystal_density_diffrn 3.090 _symmetry_space_group_name_H-M 'C 1 2/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' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Ca 0.00000 0.09240 0.25000 0.81000 0.00760 Na 0.00000 0.09240 0.25000 0.19000 0.00760 LiM1 0.25000 0.75000 0.00000 0.29100 0.00300 AlM2 0.74650 0.91540 0.99970 1.00000 0.00310 AlT1 0.46540 0.92510 0.14400 0.48000 0.00330 SiT1 0.46540 0.92510 0.14400 0.50000 0.00330 BeT1 0.46540 0.92510 0.14400 0.02000 0.00330 AlT2 0.45540 0.25510 0.14400 0.45200 0.00240 SiT2 0.45540 0.25510 0.14400 0.45200 0.00240 BeT2 0.45540 0.25510 0.14400 0.06000 0.00240 O1 0.95655 0.44037 0.05592 1.00000 0.00610 O2 0.39055 0.25211 0.05585 1.00000 0.00590 O3 0.36028 0.08880 0.17679 1.00000 0.00710 O4 0.28033 0.77942 0.16820 1.00000 0.00660 O5 0.28007 0.39346 0.17817 1.00000 0.00630 O6 0.45186 0.56632 0.05081 1.00000 0.00560 H1 0.06180 0.36630 0.65590 0.56200 0.02800 H2 0.09920 0.44180 0.59430 0.27400 0.03400 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 Ca -0.00640 0.00840 0.00810 0.00000 0.00120 0.00000 Na -0.00640 0.00840 0.00810 0.00000 0.00120 0.00000 AlM2 0.00250 0.00270 0.00420 -0.00030 0.00020 0.00130 AlT1 0.00200 0.00280 0.00500 -0.00030 0.00020 -0.00020 SiT1 0.00200 0.00280 0.00500 -0.00030 0.00020 -0.00020 BeT1 0.00200 0.00280 0.00500 -0.00030 0.00020 -0.00020 AlT2 0.00180 0.00280 0.00270 0.00030 -0.00020 -0.00050 SiT2 0.00180 0.00280 0.00270 0.00030 -0.00020 -0.00050 BeT2 0.00180 0.00280 0.00270 0.00030 -0.00020 -0.00050 O1 0.00420 0.00570 0.00830 0.00140 0.00000 -0.00120 O2 0.00610 0.00450 0.00710 0.00100 0.00080 0.00040 O3 0.00680 0.00860 0.00630 -0.00010 0.00200 0.00070 O4 0.00770 0.00540 0.00650 0.00090 0.00020 0.00020 O5 0.00770 0.00520 0.00580 -0.00040 -0.00020 -0.00120 O6 0.00550 0.00400 0.00740 -0.00080 0.00200 -0.00030 H1 0.01700 0.01600 0.05100 0.00100 0.01200 -0.01300 H2 0.03500 0.05100 0.01900 -0.01100 0.01300 -0.01400