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: 15BAV ; _database_code_amcsd 0019881 _chemical_compound_source 'Foote Mine, King's Mountain, Cleavland County, North Carolina' _chemical_formula_sum 'Na.009 Ca4 Si8.94 Be2.178 Al1.882 O28 H2' _cell_length_a 23.1995 _cell_length_b 5.0111 _cell_length_c 19.4454 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2260.625 _exptl_crystal_density_diffrn 2.738 _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 0.08409 0.24341 0.15245 0.00225 0.01013 Ca 0.08409 0.24341 0.15245 1.00000 0.01013 SiT1 0.00000 0.77950 0.25000 1.00000 0.00670 BeT2 0.12490 0.81400 0.25000 1.00000 0.00910 SiT3 0.00000 0.72322 0.10442 0.91100 0.00660 BeT3 0.00000 0.72322 0.10442 0.08900 0.00660 SiT4 0.09567 0.50000 0.00000 0.05900 0.00690 AlT4 0.09567 0.50000 0.00000 0.94100 0.00690 SiT5 0.17033 0.00000 0.00000 1.00000 0.00790 SiT6 0.21415 0.85491 0.14311 1.00000 0.00740 O1 0.00000 0.57570 0.18288 1.00000 0.00880 O2 0.00000 0.03620 0.11344 1.00000 0.01030 O3 0.05763 0.59970 0.07143 1.00000 0.01180 O4 0.13163 0.23020 0.03624 1.00000 0.01140 O5 0.20832 0.86380 0.05984 1.00000 0.01180 O6 0.23368 0.55560 0.16476 1.00000 0.00970 O7 0.15462 0.92870 0.17986 1.00000 0.01030 O8 0.12102 0.48790 0.25000 1.00000 0.01080 O9 0.05862 0.95230 0.25000 1.00000 0.00830 H8 0.16260 0.45400 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 0.01070 0.01030 0.00940 0.00016 -0.00044 0.00131 Ca 0.01070 0.01030 0.00940 0.00016 -0.00044 0.00131 SiT1 0.00680 0.00770 0.00540 0.00000 0.00000 0.00000 BeT2 0.01100 0.00900 0.00800 -0.00180 0.00000 0.00000 SiT3 0.00750 0.00680 0.00540 0.00000 0.00000 0.00030 BeT3 0.00750 0.00680 0.00540 0.00000 0.00000 0.00030 SiT4 0.00830 0.00670 0.00570 0.00000 0.00000 0.00020 AlT4 0.00830 0.00670 0.00570 0.00000 0.00000 0.00020 SiT5 0.00860 0.00850 0.00660 0.00000 0.00000 -0.00040 SiT6 0.00760 0.00760 0.00700 0.00030 0.00050 0.00040 O1 0.01110 0.00760 0.00770 0.00000 0.00000 -0.00170 O2 0.01070 0.00740 0.01270 0.00000 0.00000 0.00000 O3 0.01330 0.01230 0.00980 0.00370 0.00400 0.00090 O4 0.01440 0.01090 0.00880 0.00380 0.00060 0.00050 O5 0.01360 0.01340 0.00840 0.00300 -0.00030 0.00050 O6 0.01140 0.00650 0.01110 0.00130 0.00160 0.00190 O7 0.01000 0.01020 0.01060 0.00240 0.00290 0.00190 O8 0.00900 0.00810 0.01510 0.00000 0.00000 0.00000 O9 0.00690 0.00810 0.01000 -0.00040 0.00000 0.00000