data_global _chemical_name_mineral 'Pezzottaite' loop_ _publ_author_name 'Gatta D G' 'Adamo I' 'Meven M' 'Lambruschi E' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 39 _journal_year 2012 _journal_page_first 829 _journal_page_last 840 _publ_section_title ; A single-crystal neutron and X-ray diffraction of pezzottaite Note: Neutron data, T = 2.3 K ; _database_code_amcsd 0020678 _chemical_compound_source 'Sakavalana pegmatite, Ambatovita, Madagascar' _chemical_formula_sum 'Cs.96 Na.143 (Be2.078 Li.922) Al2 Si6 O18' _cell_length_a 15.95 _cell_length_b 15.95 _cell_length_c 27.86 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 6138.088 _exptl_crystal_density_diffrn 3.245 _symmetry_space_group_name_H-M 'R -3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' 'y,x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-x,-x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' 'x-y,-y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 Cs1 0.00000 0.00000 -0.08200 0.95000 0.00770 Cs2 0.00000 0.00000 0.25000 0.98000 0.01030 Na1 0.00000 0.00000 0.00000 0.19000 0.00600 Na2 0.00000 0.00000 -0.16120 0.12000 0.00600 Be1 0.33830 0.17060 0.08428 0.96500 0.00380 Li1 0.33830 0.17060 0.08428 0.03500 0.00380 Li2 0.50362 0.50362 0.75000 0.85200 0.00380 Be2 0.50362 0.50362 0.75000 0.14800 0.00380 Al1 0.66667 0.00010 0.08333 1.00000 0.00180 Al2 -0.00730 0.33333 0.08333 1.00000 0.00180 Si1 0.04520 0.21980 -0.00080 1.00000 0.00160 Si2 0.21920 0.05020 0.16470 1.00000 0.00150 Si3 0.05030 -0.17040 0.16670 1.00000 0.00190 O1 0.27630 0.06430 0.21556 1.00000 0.00160 O2 0.07070 0.28030 -0.05097 1.00000 0.00170 O3 0.06080 -0.23010 0.12359 1.00000 0.00560 O4 0.29120 0.07610 0.11939 1.00000 0.00420 O5 0.04930 0.28260 0.04384 1.00000 0.00450 O6 0.06860 -0.20230 0.21810 1.00000 0.00380 O7 -0.05910 0.11970 -0.00610 1.00000 0.00530 O8 -0.05330 -0.17300 0.16554 1.00000 0.00360 O9 0.12750 -0.05570 0.15937 1.00000 0.00440 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 Cs1 0.00760 0.00760 0.00800 0.00380 0.00000 0.00000 Cs2 0.01100 0.01100 0.00920 0.00540 0.00000 0.00000