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: X-ray, T = 100 K ; _database_code_amcsd 0020139 _chemical_compound_source 'Harding pegmatite, New Mexico, USA' _chemical_formula_sum '(Ca.771 Na.229) Li.413 Al3.756 Be.244 Si2 O12 H1.69' _cell_length_a 5.0864 _cell_length_b 8.8186 _cell_length_c 19.1098 _cell_angle_alpha 90 _cell_angle_beta 95.445 _cell_angle_gamma 90 _cell_volume 853.301 _exptl_crystal_density_diffrn 3.055 _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 Ca -0.00033 0.09233 0.24941 0.77100 0.00780 Na -0.00033 0.09233 0.24941 0.22900 0.00780 LiM1 0.26900 0.75800 0.00000 0.41300 0.01800 AlM2 0.74815 0.91652 0.99922 1.00000 0.00400 AlM3 0.25504 0.08566 -0.00074 1.00000 0.00430 AlT1 0.46538 0.92604 0.14174 0.88300 0.00390 BeT1 0.46538 0.92604 0.14174 0.11700 0.00390 SiT2 0.53493 0.07566 0.85430 1.00000 0.00440 SiT3 0.45659 0.25580 0.14413 1.00000 0.00440 AlT4 0.54537 0.74504 0.85661 0.87300 0.00370 BeT4 0.54537 0.74504 0.85661 0.12700 0.00370 O1 0.96130 0.44260 0.05200 1.00000 0.00580 O11 0.04770 0.56190 0.93990 1.00000 0.00610 O2 0.39810 0.25310 0.05880 1.00000 0.00690 O22 0.61580 0.74880 0.94660 1.00000 0.00460 O3 0.36370 0.09620 0.17640 1.00000 0.00680 O33 0.64150 0.91850 0.82270 1.00000 0.00650 O4 0.27130 0.77670 0.16750 1.00000 0.00750 O44 0.71180 0.21780 0.83140 1.00000 0.00600 O5 0.29090 0.39060 0.17740 1.00000 0.00710 O55 0.73160 0.60340 0.82160 1.00000 0.00610 O6 0.45440 0.56740 0.04990 1.00000 0.00610 O66 0.55050 0.43490 0.94840 1.00000 0.00430 H1 0.36920 0.65470 0.06170 0.54000 0.10000 H2 0.44230 0.59440 0.09590 0.49000 0.10000 H3 0.64300 0.33880 0.94730 0.35000 0.10000 H4 0.62200 0.35430 0.92390 0.31000 0.10000 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 0.00790 0.00870 0.00700 -0.00040 0.00170 0.00020 Na 0.00790 0.00870 0.00700 -0.00040 0.00170 0.00020 AlM2 0.00300 0.00400 0.00510 0.00090 0.00080 0.00030 AlM3 0.00470 0.00450 0.00400 -0.00080 0.00120 -0.00010 AlT1 0.00300 0.00520 0.00380 -0.00070 0.00130 0.00090 BeT1 0.00300 0.00520 0.00380 -0.00070 0.00130 0.00090 SiT2 0.00520 0.00370 0.00440 0.00040 0.00110 0.00010 SiT3 0.00410 0.00530 0.00380 0.00050 0.00090 0.00020 AlT4 0.00430 0.00300 0.00400 -0.00030 0.00100 -0.00010 BeT4 0.00430 0.00300 0.00400 -0.00030 0.00100 -0.00010 O1 0.00620 0.00810 0.00330 0.00000 0.00160 -0.00020 O11 0.00470 0.00680 0.00720 0.00220 0.00200 0.00090 O2 0.01050 0.00570 0.00440 0.00130 0.00030 0.00060 O22 0.00380 0.00380 0.00630 -0.00110 0.00100 0.00040 O3 0.00730 0.00750 0.00600 0.00040 0.00190 0.00110 O33 0.00680 0.00480 0.00820 -0.00060 0.00230 -0.00040 O4 0.00660 0.00620 0.00970 -0.00070 0.00080 0.00040 O44 0.00510 0.00750 0.00550 0.00080 0.00080 0.00130 O5 0.00660 0.00820 0.00630 -0.00040 -0.00030 -0.00060 O55 0.00520 0.00600 0.00710 0.00260 0.00080 -0.00030