data_global _chemical_name_mineral 'Buddingtonite' loop_ _publ_author_name 'Mookherjee M' 'Redfern S A T' 'Swainson I' 'Harlov D E' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 31 _journal_year 2004 _journal_page_first 643 _journal_page_last 649 _publ_section_title ; Low-temperature behaviour of ammonium ion in buddingtonite [N(D/H)4AlSi3O8] from neutron powder diffraction Sample: T = 210 K ; _database_code_amcsd 0008920 _chemical_formula_sum 'N D4 (Al Si3) O8' _cell_length_a 8.81611 _cell_length_b 13.09609 _cell_length_c 7.20155 _cell_angle_alpha 90 _cell_angle_beta 116.121 _cell_angle_gamma 90 _cell_volume 746.546 _exptl_crystal_density_diffrn 2.325 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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 N 0.29490 0.00000 0.14730 1.00000 0.02367 D1 0.41550 0.01980 0.21590 0.50000 0.07414 D2 0.26290 -0.03170 0.24970 0.50000 0.07414 D3 0.27650 -0.04950 0.03540 0.50000 0.07414 D4 0.22470 0.06140 0.08790 0.50000 0.07414 Al1 0.70620 0.11760 0.34560 0.25000 -0.00168 Si1 0.70620 0.11760 0.34560 0.75000 -0.00168 Al2 0.02130 0.19310 0.23730 0.25000 0.00965 Si2 0.02130 0.19310 0.23730 0.75000 0.00965 O1 0.00000 0.15840 0.00000 1.00000 -0.00129 O2 0.66250 0.00000 0.29280 1.00000 -0.00129 O3 0.82670 0.15830 0.22450 1.00000 -0.00129 O4 0.04190 0.31200 0.26310 1.00000 -0.00129 O5 0.16950 0.12640 0.40860 1.00000 -0.00129