data_global _chemical_name_mineral 'Bavenite' loop_ _publ_author_name 'Armstrong J A' 'Friis H' 'Lieb A' 'Finch A A' 'Weller M T' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 519 _journal_page_last 526 _publ_section_title ; Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals ; _database_code_amcsd 0005039 _chemical_compound_source 'Ilimaussaq alkaline complex, South Greenland' _chemical_formula_sum 'Ca4 Si9 Be3 Al O28 H3' _cell_length_a 23.1965 _cell_length_b 4.9741 _cell_length_c 19.4221 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2240.955 _exptl_crystal_density_diffrn 2.721 _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 Ca1 0.08223 0.25504 0.15368 1.00000 0.01166 Si1T1 0.00000 0.77470 0.25000 1.00000 0.00910 Be1T2 0.12430 0.82280 0.25000 1.00000 0.01079 BeT3 0.00000 0.72130 0.10447 0.50000 0.00593 AlT3 0.00000 0.72130 0.10447 0.25000 0.00593 SiT3 0.00000 0.72130 0.10447 0.25000 0.00593 SiT4 0.09395 0.50000 0.00000 0.75000 0.01079 AlT4 0.09395 0.50000 0.00000 0.25000 0.01079 Si3T5 0.17045 0.00000 0.00000 1.00000 0.00943 Si4T6 0.21395 0.86270 0.14410 1.00000 0.00840 O1 0.00000 0.57470 0.18217 1.00000 0.00885 O2 0.00000 0.03600 0.10927 1.00000 0.01115 O3 0.05783 0.59600 0.06927 1.00000 0.01223 O4 0.13132 0.23780 0.03387 1.00000 0.01215 O5 0.20858 0.87280 0.06086 1.00000 0.01121 O6 0.23302 0.56120 0.16604 1.00000 0.01084 O7 0.15420 0.94100 0.18013 1.00000 0.01063 O8 0.12101 0.49630 0.25000 1.00000 0.00990 O9 0.05790 0.95780 0.25000 1.00000 0.00924 H1 0.34130 0.93800 0.25000 1.00000 0.01900 H2 0.00000 0.09900 0.06900 0.50000 0.02800 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 Ca1 0.01300 0.01670 0.00530 -0.00290 -0.00040 0.00070 Si1T1 0.00790 0.01230 0.00710 0.00000 0.00000 0.00000 Be1T2 0.00900 0.01700 0.00700 0.00100 0.00000 0.00000 BeT3 0.00530 0.01020 0.00230 0.00000 0.00000 0.00030 AlT3 0.00530 0.01020 0.00230 0.00000 0.00000 0.00030 SiT3 0.00530 0.01020 0.00230 0.00000 0.00000 0.00030 SiT4 0.01330 0.01370 0.00540 0.00000 0.00000 0.00000 AlT4 0.01330 0.01370 0.00540 0.00000 0.00000 0.00000 Si3T5 0.00920 0.01460 0.00450 0.00000 0.00000 -0.00140 Si4T6 0.00920 0.01230 0.00370 -0.00020 0.00030 0.00020 O1 0.00790 0.01340 0.00520 0.00000 0.00000 -0.00100 O2 0.01100 0.01390 0.00850 0.00000 0.00000 0.00150 O3 0.01200 0.01620 0.00850 0.00160 0.00300 -0.00070 O4 0.01320 0.01630 0.00700 0.00160 0.00080 -0.00340 O5 0.01230 0.01630 0.00510 0.00000 -0.00020 0.00040 O6 0.01170 0.01300 0.00790 -0.00010 0.00220 0.00100 O7 0.01240 0.01360 0.00580 0.00130 0.00260 0.00190 O8 0.00940 0.01300 0.00770 0.00000 0.00000 0.00000 O9 0.00950 0.01410 0.00410 0.00040 0.00000 0.00000