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: 28BAV ; _database_code_amcsd 0019887 _chemical_compound_source 'Lily Pad Lake, Fort Hope, Ontario, Canada' _chemical_formula_sum 'Na.006 Ca4 Si8.983 Be2.15 Al1.867 O28 H2' _cell_length_a 23.2074 _cell_length_b 5.0098 _cell_length_c 19.4477 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2261.076 _exptl_crystal_density_diffrn 2.739 _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 0.08398 0.24394 0.15248 0.00150 0.01172 Ca 0.08398 0.24394 0.15248 1.00000 0.01172 SiT1 0.00000 0.77850 0.25000 1.00000 0.00830 BeT2 0.12505 0.81360 0.25000 1.00000 0.00980 SiT3 0.00000 0.72301 0.10448 0.92500 0.00830 BeT3 0.00000 0.72301 0.10448 0.07500 0.00830 SiT4 0.09541 0.50000 0.00000 0.06650 0.00810 AlT4 0.09541 0.50000 0.00000 0.93350 0.00810 SiT5 0.17026 0.00000 0.00000 1.00000 0.00938 SiT6 0.21413 0.85503 0.14315 1.00000 0.00878 O1 0.00000 0.57550 0.18293 1.00000 0.01000 O2 0.00000 0.03540 0.11329 1.00000 0.01270 O3 0.05763 0.59980 0.07138 1.00000 0.01400 O4 0.13145 0.23110 0.03606 1.00000 0.01310 O5 0.20825 0.86420 0.05994 1.00000 0.01320 O6 0.23358 0.55560 0.16475 1.00000 0.01150 O7 0.15463 0.92910 0.17986 1.00000 0.01200 O8 0.12109 0.48790 0.25000 1.00000 0.01230 O9 0.05870 0.95230 0.25000 1.00000 0.01010 H8 0.16240 0.44800 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 0.01178 0.01338 0.01000 -0.00012 -0.00032 0.00124 Ca 0.01178 0.01338 0.01000 -0.00012 -0.00032 0.00124 SiT1 0.00690 0.01000 0.00800 0.00000 0.00000 0.00000 BeT2 0.01250 0.00970 0.00710 -0.00070 0.00000 0.00000 SiT3 0.00860 0.00930 0.00700 0.00000 0.00000 -0.00030 BeT3 0.00860 0.00930 0.00700 0.00000 0.00000 -0.00030 SiT4 0.00890 0.00960 0.00580 0.00000 0.00000 -0.00010 AlT4 0.00890 0.00960 0.00580 0.00000 0.00000 -0.00010 SiT5 0.00980 0.01080 0.00760 0.00000 0.00000 -0.00040 SiT6 0.00820 0.01020 0.00800 0.00020 0.00060 0.00060 O1 0.01200 0.01120 0.00700 0.00000 0.00000 -0.00150 O2 0.01170 0.01100 0.01530 0.00000 0.00000 0.00090 O3 0.01440 0.01530 0.01230 0.00350 0.00390 0.00050 O4 0.01470 0.01360 0.01110 0.00320 0.00140 -0.00060 O5 0.01370 0.01750 0.00830 0.00260 -0.00070 0.00080 O6 0.01130 0.01060 0.01250 0.00150 0.00150 0.00150 O7 0.01010 0.01400 0.01210 0.00220 0.00270 0.00140 O8 0.01000 0.01100 0.01510 -0.00060 0.00000 0.00000 O9 0.00780 0.01230 0.01020 -0.00040 0.00000 0.00000