data_global _chemical_name_mineral 'Beryl' loop_ _publ_author_name 'Adamo I' 'Gatta G D' 'Rotiroti N' 'Diella V' 'Pavese A' _journal_name_full 'Mineralogical Magazine' _journal_volume 72 _journal_year 2008 _journal_page_first 799 _journal_page_last 808 _publ_section_title ; Gemmological investigation of a synthetic blue beryl: a multi-methodological study Note: Sample: M2-2 ; _database_code_amcsd 0019165 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Be2.856 Cu.144) (Al1.882 Fe.118) Si6 O18.49 Li.12 H.98' _cell_length_a 9.2489 _cell_length_b 9.2489 _cell_length_c 9.2211 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 683.115 _exptl_crystal_density_diffrn 2.715 _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 _atom_site_U_iso_or_equiv Be 0.50000 0.00000 0.25000 0.95200 0.00970 Cu 0.50000 0.00000 0.25000 0.04800 0.00970 Al 0.66667 0.33333 0.25000 0.94100 0.00590 Fe 0.66667 0.33333 0.25000 0.05900 0.00590 Si 0.38706 0.11627 0.00000 1.00000 0.00630 O1 0.30768 0.23559 0.00000 1.00000 0.01370 O2 0.49762 0.14536 0.14492 1.00000 0.01120 Wat 0.00000 0.00000 0.25000 0.49000 0.09000 LiM 0.00000 0.00000 0.00000 0.12000 0.05000 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 Be 0.01200 0.00600 0.00820 0.00320 0.00000 0.00000 Cu 0.01200 0.00600 0.00820 0.00320 0.00000 0.00000 Al 0.00620 0.00620 0.00530 0.00310 0.00000 0.00000 Fe 0.00620 0.00620 0.00530 0.00310 0.00000 0.00000 Si 0.00640 0.00600 0.00670 0.00330 0.00000 0.00000 O1 0.01390 0.01190 0.01940 0.00950 0.00000 0.00000 O2 0.01350 0.01200 0.01020 0.00790 -0.00470 -0.00300