data_global _chemical_name_mineral 'Pyrrhotite' loop_ _publ_author_name 'Powell A V' 'Vaqueiro P' 'Knight K S' 'Chapon L C' 'Sanchez R D' _journal_name_full 'Physical Review' _journal_volume B70 _journal_year 2004 _journal_page_first 014415 _journal_page_last 12 _publ_section_title ; Structure and magnetism in synthetic pyrrhotite Fe7S8: A powder neutron-diffraction study Note: T = 11 K ; _database_code_amcsd 0020604 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe7 S8' _cell_length_a 11.8656 _cell_length_b 6.8482 _cell_length_c 12.8958 _cell_angle_alpha 90 _cell_angle_beta 118.075 _cell_angle_gamma 90 _cell_volume 924.584 _exptl_crystal_density_diffrn 4.651 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.12680 0.10300 0.99020 0.01191 Fe2 0.25600 0.11900 0.24690 0.01191 Fe3 0.36100 0.14400 0.50470 0.01191 Fe4 0.00000 0.37800 0.25000 0.01191 S1 0.90500 0.12500 0.88400 0.01191 S2 0.34900 0.12600 0.11400 0.01191 S3 0.85400 0.12600 0.13900 0.01191 S4 0.60100 0.13100 0.61900 0.01191