data_global _chemical_name_mineral 'Bikitaite' loop_ _publ_author_name 'Kocman V' 'Gait R I' 'Rucklidge J C' _journal_name_full 'American Mineralogist' _journal_volume 59 _journal_year 1974 _journal_page_first 71 _journal_page_last 78 _publ_section_title ; The crystal structure of bikitaite, Li[AlSi2O6].H2O ; _database_code_amcsd 394 _chemical_formula_sum 'Si2 Al Li O7 H2' _cell_length_a 8.613 _cell_length_b 4.962 _cell_length_c 7.6 _cell_angle_alpha 90.0 _cell_angle_beta 114.45 _cell_angle_gamma 90.0 _cell_volume 295.679 _exptl_crystal_density_diffrn 2.293 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.10364 0.86463 0.09564 0.5 Al1 0.10364 0.86463 0.09564 0.5 Si2 0.10577 0.79994 0.50849 1.0 Si3 0.38093 0.87443 0.9374 0.5 Al3 0.38093 0.87443 0.9374 0.5 Li 0.30409 0.3646 0.13412 1.0 O1 0.26662 0.74342 0.05003 1.0 O2 0.0763 0.69636 -0.03344 1.0 O3 0.1576 0.82766 0.33043 1.0 O4 0.05937 0.48682 0.52684 1.0 O5 0.26459 0.89502 0.69869 1.0 O6 0.55519 0.68878 0.97699 1.0 Wat7 0.40402 0.32446 0.42167 1.0 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 Si1 0.00819 0.00758 0.00994 0.00028 0.00517 0.00023 Al1 0.00819 0.00758 0.00994 0.00028 0.00517 0.00023 Si2 0.00791 0.00892 0.00868 -0.00071 0.0025 -0.00045 Si3 0.00545 0.00824 0.00871 -4e-05 0.00236 0.00016 Al3 0.00545 0.00824 0.00871 -4e-05 0.00236 0.00016 Li 0.02084 0.01192 0.03261 -0.00089 0.01355 0.00023 O1 0.01056 0.0098 0.01993 0.00026 0.00596 0.00078 O2 0.01439 0.01194 0.02401 0.00341 0.01066 0.0019 O3 0.02043 0.02836 0.01103 0.00053 0.00805 0.00273 O4 0.01448 0.00884 0.03761 -0.00091 0.01182 0.00217 O5 0.0151 0.02208 0.00798 -0.00337 -0.00137 -0.00035 O6 0.01062 0.01281 0.0176 -0.00014 0.00841 -0.00021 Wat7 0.0275 0.02901 0.04309 -0.00043 0.01058 0.00367