data_global _chemical_name_mineral 'Troilite' loop_ _publ_author_name 'Skala R' 'Cisarova I' 'Drabek M' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 917 _journal_page_last 921 _publ_section_title ; Inversion twinning in troilite Sample: Synthetic ; _database_code_amcsd 0004160 _chemical_formula_sum 'Fe S' _cell_length_a 5.9660 _cell_length_b 5.9660 _cell_length_c 11.7650 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 362.651 _exptl_crystal_density_diffrn 4.831 _symmetry_space_group_name_H-M 'P -6 2 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' '-x+y,-x,1/2-z' 'y,x,-z' '-y,x-y,z' 'x-y,-y,1/2+z' 'x,y,1/2-z' '-x,-x+y,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,x-y,1/2-z' 'x-y,-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 0.37860 0.05460 0.12302 0.01800 S1 0.00000 0.00000 0.00000 0.01720 S2 0.33333 0.66667 0.01980 0.01490 S3 0.66560 -0.00290 0.25000 0.01500 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 Fe1 0.02150 0.01820 0.01540 0.01080 -0.00060 -0.00130 S1 0.01610 0.01610 0.01940 0.00805 0.00000 0.00000 S2 0.01460 0.01460 0.01570 0.00785 0.00000 0.00000 S3 0.01410 0.01440 0.01720 0.00750 0.00000 0.00000