data_global _amcsd_formula_title 'Ni7S6' loop_ _publ_author_name 'Fleet M E' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 1237 _journal_page_last 1241 _publ_section_title ; The crystal structure of alpha-Ni7S6 ; _database_code_amcsd 0009435 _chemical_formula_sum 'S4.86 Ni5.629' _cell_length_a 3.274 _cell_length_b 16.157 _cell_length_c 11.359 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 600.869 _exptl_crystal_density_diffrn 5.375 _symmetry_space_group_name_H-M 'B m m b' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' 'x,1/2+y,-z' '1/2+x,1/2+y,1/2-z' '-x,1/2-y,z' '1/2-x,1/2-y,1/2+z' '-x,y,z' '1/2-x,y,1/2+z' 'x,-y,-z' '1/2+x,-y,1/2-z' 'x,1/2-y,z' '1/2+x,1/2-y,1/2+z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S1 0.50000 0.25000 0.14180 1.00000 S2 0.00000 0.04500 0.12070 0.98500 S3 0.00000 0.15270 0.38580 0.94500 Ni1 0.50000 0.12770 0.21620 0.43600 Ni2 0.00000 0.17280 0.03990 0.91900 Ni3 0.00000 0.02890 0.31640 0.51800 Ni4 0.00000 0.03460 0.48050 0.45900 Ni5 0.50000 0.25000 0.34480 0.96500 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 S1 0.01128 0.99491 0.01405 0.00000 0.00000 0.00000 S2 0.01045 0.20261 0.06046 0.00000 0.00000 0.00000 S3 0.02311 0.08874 0.14570 0.00000 0.00000 0.00000 Ni1 0.01534 0.12061 0.09766 0.00000 0.00000 0.00000 Ni2 0.00550 0.20604 0.07537 0.00000 0.00000 0.00000 Ni3 0.01341 0.27971 0.04386 0.00000 0.00000 0.00000 Ni4 0.00811 0.24783 0.07367 0.00000 0.00000 0.00000 Ni5 0.01595 0.40534 0.04386 0.00000 0.00000 0.00000