data_global _chemical_name_mineral 'Gillespite' loop_ _publ_author_name 'Hazen R M' 'Finger L W' _journal_name_full 'American Mineralogist' _journal_volume 68 _journal_year 1983 _journal_page_first 595 _journal_page_last 603 _publ_section_title ; High-pressure and high-temperature crystallographic study of the gillespite I-II phase transition P = 1 bar ; _database_code_amcsd 0000897 _chemical_compound_source 'Fresno Co, California, USA' _chemical_formula_sum 'Ba Fe Si4 O10' _cell_length_a 7.51605 _cell_length_b 7.51605 _cell_length_c 16.0759 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 908.144 _exptl_crystal_density_diffrn 3.405 _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' '1/2+y,1/2+x,1/2-z' '1/2+y,-x,-z' '1/2-y,x,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,1/2+x,-z' 'y,1/2-x,z' '1/2-x,y,1/2+z' '1/2+x,-y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba 0.25000 0.75000 0.00000 Fe 0.25000 0.25000 0.09190 Si 0.51960 0.93540 0.15490 O1 0.47400 0.97400 0.25000 O2 0.72280 0.99660 0.13750 O3 0.39050 0.02650 0.09020 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 0.01425 0.01425 0.01008 0.00000 0.00000 0.00000 Fe 0.00687 0.00687 0.01807 0.00000 0.00000 0.00000 Si 0.00741 0.00750 0.01257 -0.00011 0.00153 -0.00153 O1 0.04121 0.04121 0.02226 -0.01374 0.01530 -0.01530 O2 0.00916 0.02518 0.02226 -0.00143 0.00000 0.00428 O3 0.01631 0.01116 0.03404 0.00429 -0.01224 -0.00245