data_global _chemical_name_mineral 'Beryl' loop_ _publ_author_name 'Brown G E' 'Mills B A' _journal_name_full 'American Mineralogist' _journal_volume 71 _journal_year 1986 _journal_page_first 547 _journal_page_last 556 _publ_section_title ; High-temperature structure and crystal chemistry of hydrous alkali-rich beryl from the Harding pegmatite, Taos County, New Mexico Sample: T = 24 deg C, before heating O2x has been corrected ; _database_code_amcsd 0001011 _chemical_formula_sum 'Be2.58 Li.39 Al2.15 Si5.88 O18.55 Cs.09 K.05 Na.21 Ca.02 Mg.02 Fe.01 H1.1' _cell_length_a 9.236 _cell_length_b 9.236 _cell_length_c 9.246 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 683.050 _exptl_crystal_density_diffrn 2.760 _symmetry_space_group_name_H-M 'P 6/m c c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,-z' 'x-y,x,z' '-y,-x,1/2+z' 'y,x,1/2-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,-z' '-x,-y,z' 'x,x-y,1/2+z' '-x,-x+y,1/2-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,-z' 'y,-x+y,z' '-x+y,y,1/2+z' 'x-y,-y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be2 0.50000 0.00000 0.25000 0.86000 Li2 0.50000 0.00000 0.25000 0.13000 Al2 0.50000 0.00000 0.25000 0.01000 Al 0.66667 0.33333 0.25000 1.00000 Si1 0.38930 0.11890 0.00000 0.98000 Al1 0.38930 0.11890 0.00000 0.02000 O1 0.30570 0.23500 0.00000 1.00000 O2 0.49850 0.14680 0.14450 1.00000 WatC1 0.00000 0.00000 0.25000 0.55000 CsC1 0.00000 0.00000 0.25000 0.09000 KC1 0.00000 0.00000 0.25000 0.05000 NaC2 0.00000 0.00000 0.00000 0.21000 CaC2 0.00000 0.00000 0.00000 0.02000 MgC2 0.00000 0.00000 0.00000 0.02000 FeC2 0.00000 0.00000 0.00000 0.01000 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 Be2 0.01070 0.00810 0.01343 0.00405 0.00000 0.00000 Li2 0.01070 0.00810 0.01343 0.00405 0.00000 0.00000 Al2 0.01070 0.00810 0.01343 0.00405 0.00000 0.00000 Al 0.00486 0.00486 0.00520 0.00243 0.00000 0.00000 Si1 0.00357 0.00454 0.00563 0.00227 0.00000 0.00000 Al1 0.00357 0.00454 0.00563 0.00227 0.00000 0.00000 O1 0.01264 0.01005 0.02036 0.00875 0.00000 0.00000 O2 0.01102 0.01329 0.01083 0.00778 -0.00674 -0.00450 WatC1 0.02204 0.02204 0.01862 0.01102 0.00000 0.00000 CsC1 0.02204 0.02204 0.01862 0.01102 0.00000 0.00000 KC1 0.02204 0.02204 0.01862 0.01102 0.00000 0.00000 NaC2 0.00162 0.00162 0.04158 0.00081 0.00000 0.00000 CaC2 0.00162 0.00162 0.04158 0.00081 0.00000 0.00000 MgC2 0.00162 0.00162 0.04158 0.00081 0.00000 0.00000 FeC2 0.00162 0.00162 0.04158 0.00081 0.00000 0.00000