data_global _chemical_name_mineral 'Safflorite' loop_ _publ_author_name 'Yang H' 'Downs R T' 'Eichler C' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 64 _journal_year 2008 _journal_page_first i62 _journal_page_last i62 _publ_section_title ; Safflorite, (Co,Ni,Fe)As2, isomorphous with marcasite ; _database_code_amcsd 0010487 _chemical_compound_source 'Timiskaming County, Ontario, Canada, RRUFF ID: R070611' _chemical_formula_sum '(Co.61 Fe.17 Ni.22) As2' _cell_length_a 5.0669 _cell_length_b 5.8739 _cell_length_c 3.1346 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 93.293 _exptl_crystal_density_diffrn 7.411 _symmetry_space_group_name_H-M 'P n n m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' 'x,y,-z' '-x,-y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Co 0.00000 0.00000 0.00000 0.61000 0.01300 Fe 0.00000 0.00000 0.00000 0.17000 0.01300 Ni 0.00000 0.00000 0.00000 0.22000 0.01300 As 0.18637 0.36589 0.00000 1.00000 0.01030 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 Co 0.00900 0.00330 0.02670 0.00010 0.00000 0.00000 Fe 0.00900 0.00330 0.02670 0.00010 0.00000 0.00000 Ni 0.00900 0.00330 0.02670 0.00010 0.00000 0.00000 As 0.01400 0.00460 0.01240 -0.00002 0.00000 0.00000