data_global _chemical_name_mineral 'Barrerite' loop_ _publ_author_name 'Meneghinello E' 'Alberti A' 'Cruciani G' 'Sacerdoti M' 'McIntyre G' 'Ciambelli P' 'Rapascciuolo M T' _journal_name_full 'European Journal of Mineralogy' _journal_volume 12 _journal_year 2000 _journal_page_first 1123 _journal_page_last 1129 _publ_section_title ; Single crystal neutron diffraction study of the natural zeolite barrerite in its ND4-exchanged form ; _database_code_amcsd 0006847 _chemical_formula_sum '(Si7.123 Al1.877) O22.52 Na.106 K.03 Mg.047 Ca.162 Ba.002 N1.315 H9.04' _cell_length_a 13.601 _cell_length_b 18.232 _cell_length_c 17.810 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4416.406 _exptl_crystal_density_diffrn 1.956 _symmetry_space_group_name_H-M 'F m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' 'x,-y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2+x,1/2-y,z' '-x,y,-z' '-x,1/2+y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' '-x,y,z' '-x,1/2+y,1/2+z' '1/2-x,y,1/2+z' '1/2-x,1/2+y,z' 'x,-y,-z' 'x,1/2-y,1/2-z' '1/2+x,-y,1/2-z' '1/2+x,1/2-y,-z' 'x,y,-z' 'x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '1/2+x,1/2+y,-z' '-x,-y,z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-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 SiT1 0.38560 0.30770 0.37610 0.79150 ? AlT1 0.38560 0.30770 0.37610 0.20850 ? SiT3 0.30100 0.41070 0.50000 0.79150 ? AlT3 0.30100 0.41070 0.50000 0.20850 ? SiT4 0.38820 0.18400 0.50000 0.79150 ? AlT4 0.38820 0.18400 0.50000 0.20850 ? SiT5 0.25000 0.25000 0.25000 0.79150 ? AlT5 0.25000 0.25000 0.25000 0.20850 ? O1 0.31760 0.30420 0.30130 1.00000 ? O3 0.37200 0.23180 0.42560 1.00000 ? O4 0.35630 0.37990 0.42470 1.00000 ? O7 0.50000 0.31620 0.34890 1.00000 ? O8 0.31530 0.11380 0.50000 1.00000 ? O9 0.30930 0.50000 0.50000 1.00000 ? O10 0.50000 0.15060 0.50000 1.00000 ? Wat1 0.46100 0.12200 0.30600 0.21000 0.06200 Wat2 0.50000 0.13000 0.30700 0.25000 0.03600 Wat3 0.47400 0.00000 0.43100 0.34000 0.14000 Wat4 0.40500 0.00000 0.38600 0.26000 0.11000 Wat6 0.38900 0.00000 0.31900 0.19000 0.07000 Wat8 0.50000 0.50000 0.37200 1.00000 ? Wat11 0.39800 0.09400 0.31600 0.15000 0.08000 NaC1 0.50000 0.00000 0.29100 0.10625 0.03000 KC1 0.50000 0.00000 0.29100 0.03000 0.03000 MgC1 0.50000 0.00000 0.29100 0.04750 0.03000 CaC1 0.50000 0.00000 0.29100 0.16250 0.03000 BaC1 0.50000 0.00000 0.29100 0.00250 0.03000 NH4C2 0.29100 0.05800 0.29200 0.00875 0.13000 ND42 0.50000 0.09000 0.27300 0.12000 0.19000 ND43 0.33700 0.02800 0.23400 0.11000 0.12000 ND44 0.33800 0.06800 0.33100 0.15000 0.09000 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 SiT1 0.02700 0.03600 0.04000 0.00000 -0.00200 -0.00200 AlT1 0.02700 0.03600 0.04000 0.00000 -0.00200 -0.00200 SiT3 0.02800 0.03500 0.04000 -0.00300 0.00000 0.00000 AlT3 0.02800 0.03500 0.04000 -0.00300 0.00000 0.00000 SiT4 0.02400 0.03700 0.03600 0.00600 0.00000 0.00000 AlT4 0.02400 0.03700 0.03600 0.00600 0.00000 0.00000 SiT5 0.02000 0.05700 0.02900 0.00000 0.00000 0.00000 AlT5 0.02000 0.05700 0.02900 0.00000 0.00000 0.00000 O1 0.04600 0.06300 0.05500 -0.01100 -0.01500 0.01700 O3 0.04100 0.06300 0.05800 -0.00900 -0.00800 0.02100 O4 0.06400 0.05900 0.07000 -0.00900 0.02400 -0.02000 O7 0.03200 0.05800 0.06100 0.00000 0.00000 -0.00300 O8 0.03300 0.04300 0.07500 -0.00500 0.00000 0.00000 O9 0.04700 0.03700 0.07500 0.00000 0.00000 0.00000 O10 0.02300 0.05600 0.05400 0.00000 0.00000 0.00000 Wat8 0.05800 0.04900 0.13000 0.00000 0.00000 0.00000