data_global _chemical_name_mineral 'Danalite' loop_ _publ_author_name 'Antao S M' 'Hassan I' 'Parise J B' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 1413 _journal_page_last 1422 _publ_section_title ; The structure of danalite at high temperature obtained from synchrotron radiation and Rietveld refinements Sample: T = 343 degrees C ; _database_code_amcsd 0005902 _chemical_formula_sum 'Be3 Si3 O12 Fe4 S' _cell_length_a 8.24642 _cell_length_b 8.24642 _cell_length_c 8.24642 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 560.785 _exptl_crystal_density_diffrn 3.309 _symmetry_space_group_name_H-M 'P -4 3 n' loop_ _space_group_symop_operation_xyz 'x,y,z' '-z,x,-y' '-y,z,-x' '-x,y,-z' '1/2+x,1/2-z,1/2-y' '1/2+z,1/2-y,1/2-x' '1/2+y,1/2-x,1/2-z' '1/2+x,1/2+z,1/2+y' '1/2+z,1/2+y,1/2+x' '1/2+y,1/2+x,1/2+z' '-z,-x,y' '-y,-z,x' '-x,-y,z' 'z,-x,-y' 'y,-z,-x' 'x,-y,-z' '1/2-x,1/2+z,1/2-y' '1/2-z,1/2+y,1/2-x' '1/2-y,1/2+x,1/2-z' '1/2-x,1/2-z,1/2+y' '1/2-z,1/2-y,1/2+x' '1/2-y,1/2-x,1/2+z' 'z,x,y' 'y,z,x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Be 0.25000 0.00000 0.50000 0.01750 Si 0.25000 0.50000 0.00000 0.02380 O 0.13947 0.14010 0.41335 0.02510 Fe 0.17012 0.17012 0.17012 0.01410 S 0.00000 0.00000 0.00000 0.02870