data_global _chemical_name_mineral 'Schafarzikite' loop_ _publ_author_name 'Hinrichsen B' 'Dinnebier R E' 'Rajiv P' 'Hanfland M' 'Grzechnik A' 'Jansen M' _journal_name_full 'Journal of Physics: Condensed Matter' _journal_volume 18 _journal_year 2006 _journal_page_first S1021 _journal_page_last S1037 _publ_section_title ; Advances in data reduction of high-pressure X-ray powder diffraction data from two-dimensional detectors: a case study of schafarzikite (FeSb2O4) Note: P = 4.2 GPa, this is denoted as Phase II ; _database_code_amcsd 0018889 _chemical_formula_sum 'Fe Sb2 O4' _cell_length_a 5.7792 _cell_length_b 8.3134 _cell_length_c 8.4545 _cell_angle_alpha 90 _cell_angle_beta 91.879 _cell_angle_gamma 90 _cell_volume 405.976 _exptl_crystal_density_diffrn 5.945 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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_U_iso_or_equiv Fe 0.22400 0.00000 0.49600 0.00300 Sb1 -0.01000 0.17200 0.15800 0.02200 Sb2 0.49800 0.84200 0.18100 0.05000 O1 0.22300 0.69700 0.16300 0.03000 O2 0.26900 0.33300 0.80400 0.06000 O3 0.01700 0.09400 0.68000 0.06000 O4 0.50000 0.35200 0.08800 0.06000