data_global _chemical_name_mineral 'Gillespite' loop_ _publ_author_name 'Hazen R M' 'Burnham C W' _journal_name_full 'American Mineralogist' _journal_volume 59 _journal_year 1974 _journal_page_first 1166 _journal_page_last 1176 _publ_section_title ; The crystal structures of gillespite I and II: A structure determination at high pressure P = 1 atm ; _database_code_amcsd 429 _chemical_formula_sum 'Ba Fe Si4 O10' _cell_length_a 7.5164 _cell_length_b 7.5164 _cell_length_c 16.0768 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 908.279 _exptl_crystal_density_diffrn 3.404 _symmetry_space_group_name_H-M 'P 4/n c c ' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,1/2+z' 'y,x,1/2-z' 'y,-x,-z' '1/2-y,1/2+x,z' 'x,-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2+x,1/2+y,-z' '-x,-y,z' '1/2+y,1/2+x,1/2+z' '-y,-x,1/2-z' '-y,x,-z' '1/2+y,1/2-x,z' '-x,y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba 0.0 0.0 0.0 Fe 0.0 0.5 0.092 Si 0.2691 0.1854 0.1548 O1 0.2242 0.2242 0.25 O2 0.4723 0.2475 0.1377 O3 0.1415 0.2754 0.09 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 Ba 0.01245 0.01245 0.00812 0.0 0.0 0.0 Fe 0.0057 0.0057 0.0165 0.0 0.0 0.0 Si 0.00567 0.00515 0.01113 0.0 0.00122 -0.00122 O1 0.0332 0.0332 0.02213 -0.01059 0.01224 -0.01224 O2 0.00744 0.02662 0.01846 -0.00172 -0.00122 0.00673 O3 0.01603 0.00544 0.04007 0.00572 -0.01286 -0.00429