data_global _chemical_name_mineral 'Ullmannite' loop_ _publ_author_name 'Bayliss P' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 369 _journal_page_last 373 _publ_section_title ; Crystal structure refinement of arsenian ullmannite ; _database_code_amcsd 0000577 _chemical_formula_sum '(Ni1.94 Co.06) S1.97 As.195 Sb1.815 Bi.02' _cell_length_a 5.886 _cell_length_b 5.886 _cell_length_c 5.886 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 203.920 _exptl_crystal_density_diffrn 6.846 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz 'x,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni1 -0.01740 -0.01620 -0.01790 0.97000 Co1 -0.01740 -0.01620 -0.01790 0.03000 Ni2 0.51650 0.01840 0.48410 0.97000 Co2 0.51650 0.01840 0.48410 0.03000 Ni3 0.48110 0.51700 0.01640 0.97000 Co3 0.48110 0.51700 0.01640 0.03000 Ni4 0.01630 0.48330 0.51710 0.97000 Co4 0.01630 0.48330 0.51710 0.03000 S1 0.38180 0.38290 0.38150 0.99000 As1 0.38180 0.38290 0.38150 0.01000 S2 0.12000 0.62000 0.88160 1.00000 S3 0.88160 0.11930 0.61860 0.95000 As3 0.88160 0.11930 0.61860 0.05000 S4 0.61890 0.88350 0.11850 1.00000 Sb1 0.62490 0.62660 0.62590 0.96000 As1 0.62490 0.62660 0.62590 0.04000 Sb2 0.87360 0.37440 0.12550 0.91000 As2 0.87360 0.37440 0.12550 0.06000 Bi2 0.87360 0.37440 0.12550 0.03000 Sb3 0.12560 0.87480 0.37430 0.96000 As3 0.12560 0.87480 0.37430 0.03000 Bi3 0.12560 0.87480 0.37430 0.01000 Sb4 0.37440 0.12620 0.87450 0.80000 As4 0.37440 0.12620 0.87450 0.20000 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 Ni1 0.01053 0.00685 0.00878 0.00070 0.00123 0.00123 Co1 0.01053 0.00685 0.00878 0.00070 0.00123 0.00123 Ni2 0.00878 0.00667 0.00965 -0.00035 0.00035 0.00088 Co2 0.00878 0.00667 0.00965 -0.00035 0.00035 0.00088 Ni3 0.00895 0.00790 0.00825 -0.00035 0.00035 0.00158 Co3 0.00895 0.00790 0.00825 -0.00035 0.00035 0.00158 Ni4 0.00948 0.00632 0.00825 -0.00035 0.00070 0.00035 Co4 0.00948 0.00632 0.00825 -0.00035 0.00070 0.00035 S1 0.01281 0.00825 0.00913 -0.00228 0.00053 0.00140 As1 0.01281 0.00825 0.00913 -0.00228 0.00053 0.00140 S2 0.01211 0.00702 0.00878 -0.00193 0.00000 -0.00070 S3 0.01334 0.01106 0.01141 0.00193 0.00070 0.00211 As3 0.01334 0.01106 0.01141 0.00193 0.00070 0.00211 S4 0.01281 0.00720 0.00860 0.00158 0.00105 0.00018 Sb1 0.00842 0.00685 0.00860 0.00000 0.00105 0.00105 As1 0.00842 0.00685 0.00860 0.00000 0.00105 0.00105 Sb2 0.00878 0.00702 0.00842 0.00018 0.00053 0.00070 As2 0.00878 0.00702 0.00842 0.00018 0.00053 0.00070 Bi2 0.00878 0.00702 0.00842 0.00018 0.00053 0.00070 Sb3 0.00913 0.00667 0.00842 -0.00018 0.00053 0.00105 As3 0.00913 0.00667 0.00842 -0.00018 0.00053 0.00105 Bi3 0.00913 0.00667 0.00842 -0.00018 0.00053 0.00105 Sb4 0.00807 0.00562 0.00737 -0.00018 0.00088 0.00053 As4 0.00807 0.00562 0.00737 -0.00018 0.00088 0.00053