data_global _chemical_name_mineral 'Bavenite' loop_ _publ_author_name 'Lussier A J' 'Hawthorne F C' _journal_name_full 'Mineralogical Magazine' _journal_volume 75 _journal_year 2011 _journal_page_first 213 _journal_page_last 239 _publ_section_title ; Short-range constraints on chemical and structural variations in bavenite Sample: 33BAV ; _database_code_amcsd 0019891 _chemical_compound_source 'Vlastejovice, Czech Republic' _chemical_formula_sum 'Na.01 Ca4 Si8.966 Be2.37 Al1.664 O28 H2' _cell_length_a 23.1949 _cell_length_b 5.0067 _cell_length_c 19.4370 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2257.217 _exptl_crystal_density_diffrn 2.733 _symmetry_space_group_name_H-M 'C m c m' 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' '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 Na 0.08406 0.24351 0.15246 0.00250 0.01240 Ca 0.08406 0.24351 0.15246 1.00000 0.01240 SiT1 0.00000 0.77900 0.25000 1.00000 0.00910 BeT2 0.12507 0.81330 0.25000 1.00000 0.00960 SiT3 0.00000 0.72308 0.10456 0.81500 0.00900 BeT3 0.00000 0.72308 0.10456 0.18500 0.00900 SiT4 0.09524 0.50000 0.00000 0.16800 0.00900 AlT4 0.09524 0.50000 0.00000 0.83200 0.00900 SiT5 0.17018 0.00000 0.00000 1.00000 0.00998 SiT6 0.21414 0.85474 0.14310 1.00000 0.00942 O1 0.00000 0.57510 0.18272 1.00000 0.01140 O2 0.00000 0.03470 0.11328 1.00000 0.01360 O3 0.05741 0.59930 0.07145 1.00000 0.01490 O4 0.13141 0.23090 0.03626 1.00000 0.01380 O5 0.20825 0.86370 0.05998 1.00000 0.01400 O6 0.23346 0.55520 0.16476 1.00000 0.01240 O7 0.15457 0.92870 0.18000 1.00000 0.01270 O8 0.12101 0.48810 0.25000 1.00000 0.01280 O9 0.05877 0.95240 0.25000 1.00000 0.00990 H8 0.16280 0.46000 0.25000 1.00000 0.01500 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 Na 0.01330 0.01230 0.01160 -0.00010 -0.00040 0.00122 Ca 0.01330 0.01230 0.01160 -0.00010 -0.00040 0.00122 SiT1 0.00940 0.00930 0.00870 0.00000 0.00000 0.00000 BeT2 0.01060 0.00780 0.01040 -0.00120 0.00000 0.00000 SiT3 0.01000 0.00850 0.00840 0.00000 0.00000 -0.00020 BeT3 0.01000 0.00850 0.00840 0.00000 0.00000 -0.00020 SiT4 0.01050 0.00850 0.00790 0.00000 0.00000 0.00080 AlT4 0.01050 0.00850 0.00790 0.00000 0.00000 0.00080 SiT5 0.01080 0.01010 0.00900 0.00000 0.00000 -0.00010 SiT6 0.00970 0.00920 0.00940 0.00000 0.00050 0.00080 O1 0.01530 0.01010 0.00880 0.00000 0.00000 -0.00190 O2 0.01230 0.01240 0.01620 0.00000 0.00000 0.00050 O3 0.01630 0.01560 0.01280 0.00410 0.00430 0.00000 O4 0.01620 0.01270 0.01240 0.00330 0.00140 0.00000 O5 0.01520 0.01680 0.01000 0.00340 -0.00050 0.00090 O6 0.01450 0.00890 0.01380 0.00260 0.00160 0.00200 O7 0.01270 0.01190 0.01360 0.00190 0.00320 0.00200 O8 0.01280 0.00940 0.01630 0.00070 0.00000 0.00000 O9 0.00800 0.00990 0.01130 -0.00060 0.00000 0.00000