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: 11BAV ; _database_code_amcsd 0019877 _chemical_compound_source 'Kalisay, Kyrgizstan' _chemical_formula_sum 'Na.006 Ca4 Si8.952 Be2.995 Al1.053 O28 H2' _cell_length_a 23.2110 _cell_length_b 4.9721 _cell_length_c 19.4189 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2241.085 _exptl_crystal_density_diffrn 2.719 _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 0.08246 0.25168 0.15327 0.00150 0.01355 Ca 0.08246 0.25168 0.15327 1.00000 0.01355 SiT1 0.00000 0.77200 0.25000 1.00000 0.00950 BeT2 0.12424 0.82110 0.25000 1.00000 0.01180 SiT3 0.00000 0.72030 0.10458 0.50250 0.00940 BeT3 0.00000 0.72030 0.10458 0.49750 0.00940 SiT4 0.09372 0.50000 0.00000 0.47350 0.00810 AlT4 0.09372 0.50000 0.00000 0.52650 0.00810 SiT5 0.17005 0.00000 0.00000 1.00000 0.01049 SiT6 0.21387 0.86129 0.14392 1.00000 0.00951 O1 0.00000 0.57170 0.18225 1.00000 0.01070 O2 0.00000 0.03370 0.11071 1.00000 0.01140 O3 0.05783 0.59610 0.06979 1.00000 0.01510 O4 0.13110 0.23670 0.03410 1.00000 0.01570 O5 0.20806 0.87230 0.06065 1.00000 0.01450 O6 0.23296 0.55850 0.16527 1.00000 0.01250 O7 0.15439 0.93760 0.17999 1.00000 0.01280 O8 0.12121 0.49170 0.25000 1.00000 0.01270 O9 0.05795 0.95530 0.25000 1.00000 0.01050 H8 0.16260 0.45200 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 0.01360 0.01670 0.01030 -0.00215 -0.00052 0.00150 Ca 0.01360 0.01670 0.01030 -0.00215 -0.00052 0.00150 SiT1 0.00770 0.01070 0.01020 0.00000 0.00000 0.00000 BeT2 0.01230 0.01400 0.00910 0.00000 0.00000 0.00000 SiT3 0.00960 0.01150 0.00700 0.00000 0.00000 0.00120 BeT3 0.00960 0.01150 0.00700 0.00000 0.00000 0.00120 SiT4 0.01030 0.00870 0.00510 0.00000 0.00000 0.00030 AlT4 0.01030 0.00870 0.00510 0.00000 0.00000 0.00030 SiT5 0.01010 0.01270 0.00870 0.00000 0.00000 -0.00210 SiT6 0.00940 0.01100 0.00810 0.00050 0.00090 0.00060 O1 0.01400 0.01000 0.00810 0.00000 0.00000 -0.00010 O2 0.01080 0.00870 0.01500 0.00000 0.00000 0.00000 O3 0.01480 0.01740 0.01300 0.00340 0.00420 0.00030 O4 0.01490 0.01870 0.01340 0.00480 0.00000 -0.00370 O5 0.01520 0.01960 0.00890 0.00190 -0.00060 0.00050 O6 0.01350 0.01000 0.01390 0.00200 0.00200 0.00180 O7 0.01160 0.01390 0.01280 0.00240 0.00410 0.00250 O8 0.01200 0.00920 0.01720 0.00040 0.00000 0.00000 O9 0.00900 0.01060 0.01200 -0.00050 0.00000 0.00000