data_global _chemical_name_mineral 'Barrerite' loop_ _publ_author_name 'Ori S' 'Mazzucato E' 'Vezzalini G' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 64 _journal_page_last 73 _publ_section_title ; Dehydration dynamics of barrerite: An in situ synchrotron XRPD study Note: BAR-B, T = 637 K ; _database_code_amcsd 0004775 _chemical_compound_source 'Kuiu Island, Alaska' _chemical_formula_sum 'Na1.975 K.792 Mg.07 Ca.498 Si13.842 Al4.158 O37.85 H3.86' _cell_length_a 13.5502 _cell_length_b 17.1487 _cell_length_c 16.0919 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3739.248 _exptl_crystal_density_diffrn 2.147 _symmetry_space_group_name_H-M 'A m m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,-y,z' '1/2-x,1/2-y,1/2+z' 'x,-y,z' 'x,1/2-y,1/2+z' '-x,y,-z' '-x,1/2+y,1/2-z' '1/2-x,y,z' '1/2-x,1/2+y,1/2+z' '1/2+x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '-x,1/2-y,1/2-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 NaC1 0.54900 0.50000 -0.50700 0.21000 0.05100 KC1 0.54900 0.50000 -0.50700 0.08400 0.05100 MgC1 0.54900 0.50000 -0.50700 0.00700 0.05100 CaC1 0.54900 0.50000 -0.50700 0.05300 0.05100 NaC2 0.50000 0.52500 -0.50000 0.15900 0.05100 KC2 0.50000 0.52500 -0.50000 0.06400 0.05100 MgC2 0.50000 0.52500 -0.50000 0.00600 0.05100 CaC2 0.50000 0.52500 -0.50000 0.04000 0.05100 NaC3 0.53900 0.50000 0.00600 0.31100 0.05100 KC3 0.53900 0.50000 0.00600 0.12500 0.05100 MgC3 0.53900 0.50000 0.00600 0.01100 0.05100 CaC3 0.53900 0.50000 0.00600 0.07800 0.05100 NaC4 0.75000 0.00000 -0.28100 0.38300 0.05100 KC4 0.75000 0.00000 -0.28100 0.15400 0.05100 MgC4 0.75000 0.00000 -0.28100 0.01400 0.05100 CaC4 0.75000 0.00000 -0.28100 0.09600 0.05100 NaC5 0.63400 0.57300 -0.14200 0.05800 0.05100 KC5 0.63400 0.57300 -0.14200 0.02300 0.05100 MgC5 0.63400 0.57300 -0.14200 0.00200 0.05100 CaC5 0.63400 0.57300 -0.14200 0.01500 0.05100 SiT1 0.64800 0.78230 -0.11520 0.33800 0.07400 AlT1 0.64800 0.78230 -0.11520 0.10200 0.07400 SiT1P 0.63840 0.86040 -0.36210 0.76900 0.07400 AlT1P 0.63840 0.86040 -0.36210 0.23100 0.07400 SiT3 0.53910 0.90950 -0.19900 0.76900 0.07400 AlT3 0.53910 0.90950 -0.19900 0.23100 0.07400 SiT4 0.64840 0.69260 -0.28850 0.40000 0.07400 AlT4 0.64840 0.69260 -0.28850 0.12000 0.07400 SiT5 0.50000 0.82280 -0.50000 0.76900 0.07400 AlT5 0.50000 0.82280 -0.50000 0.23100 0.07400 SiT1D 0.63300 0.81790 -0.04370 0.43100 0.07400 AlT1D 0.63300 0.81790 -0.04370 0.12900 0.07400 SiT4D 0.65400 0.67300 -0.35500 0.36900 0.07400 AlT4D 0.65400 0.67300 -0.35500 0.11100 0.07400 O1 0.56660 0.73820 -0.05520 1.00000 0.09700 O1P 0.55970 0.88020 -0.43670 1.00000 0.09700 O3 0.67200 0.73770 -0.20220 0.48000 0.09700 O3P 0.62860 0.76570 -0.35160 1.00000 0.09700 O4 0.59740 0.86850 -0.12410 1.00000 0.09700 O4P 0.61400 0.90600 -0.27580 1.00000 0.09700 O7 0.75000 0.80200 -0.06350 1.00000 0.09700 O7P 0.75000 0.89680 -0.37880 1.00000 0.09700 O8 0.57460 0.61840 -0.30690 1.00000 0.09700 O9 0.53930 0.00000 -0.18100 1.00000 0.09700 O10 0.75000 0.64250 -0.30220 1.00000 0.09700 OD 0.65530 0.64830 -0.45200 0.50000 0.07700 Wat1 0.75000 0.00000 -0.14300 0.23000 0.05100 Wat2 0.63000 0.50000 -0.20600 0.24000 0.05100 Wat3 0.62200 0.53000 -0.48700 0.14000 0.05100 Wat4 0.67500 0.50000 -0.10200 0.33000 0.05100