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: 29BAV ; _database_code_amcsd 0019888 _chemical_compound_source 'Lily Pad Lake, Fort Hope, Ontario, Canada' _chemical_formula_sum 'Na.009 Ca3.966 Si9.025 Be2.88 Al1.095 O28 H2' _cell_length_a 23.2066 _cell_length_b 4.9960 _cell_length_c 19.4373 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2253.564 _exptl_crystal_density_diffrn 2.706 _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 0.08358 0.24703 0.15280 0.00225 0.01269 Ca 0.08358 0.24703 0.15280 0.99150 0.01269 SiT1 0.00000 0.77710 0.25000 1.00000 0.00829 BeT2 0.12482 0.81590 0.25000 1.00000 0.00930 SiT3 0.00000 0.72305 0.10413 0.56000 0.00880 BeT3 0.00000 0.72305 0.10413 0.44000 0.00880 SiT4 0.09471 0.50000 0.00000 0.45250 0.00750 AlT4 0.09471 0.50000 0.00000 0.54750 0.00750 SiT5 0.17021 0.00000 0.00000 1.00000 0.00968 SiT6 0.21409 0.85745 0.14361 1.00000 0.00865 O1 0.00000 0.57500 0.18243 1.00000 0.01030 O2 0.00000 0.03550 0.11164 1.00000 0.01260 O3 0.05747 0.59820 0.07027 1.00000 0.01480 O4 0.13104 0.23480 0.03515 1.00000 0.01400 O5 0.20829 0.86730 0.06048 1.00000 0.01380 O6 0.23337 0.55730 0.16539 1.00000 0.01190 O7 0.15439 0.93240 0.18002 1.00000 0.01230 O8 0.12114 0.48970 0.25000 1.00000 0.01190 O9 0.05842 0.95400 0.25000 1.00000 0.00970 H8 0.16250 0.44942 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 0.01307 0.01318 0.01181 -0.00095 -0.00062 0.00119 Ca 0.01307 0.01318 0.01181 -0.00095 -0.00062 0.00119 SiT1 0.00700 0.00850 0.00940 0.00000 0.00000 0.00000 BeT2 0.00980 0.00860 0.00960 0.00050 0.00000 0.00000 SiT3 0.00900 0.00850 0.00890 0.00000 0.00000 -0.00040 BeT3 0.00900 0.00850 0.00890 0.00000 0.00000 -0.00040 SiT4 0.00870 0.00730 0.00660 0.00000 0.00000 0.00030 AlT4 0.00870 0.00730 0.00660 0.00000 0.00000 0.00030 SiT5 0.00990 0.01020 0.00900 0.00000 0.00000 -0.00090 SiT6 0.00850 0.00870 0.00880 0.00052 0.00065 0.00051 O1 0.01210 0.00940 0.00930 0.00000 0.00000 -0.00130 O2 0.01150 0.00930 0.01720 0.00000 0.00000 0.00090 O3 0.01520 0.01500 0.01430 0.00360 0.00460 0.00060 O4 0.01450 0.01400 0.01360 0.00300 0.00070 -0.00190 O5 0.01510 0.01690 0.00930 0.00190 -0.00110 0.00090 O6 0.01170 0.00960 0.01480 0.00200 0.00220 0.00120 O7 0.01110 0.01240 0.01330 0.00280 0.00420 0.00280 O8 0.00930 0.01000 0.01650 -0.00060 0.00000 0.00000 O9 0.00750 0.01020 0.01160 -0.00090 0.00000 0.00000