data_global _chemical_name_mineral 'Braggite' loop_ _publ_author_name 'Childs J D' 'Hall S R' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 29 _journal_year 1973 _journal_page_first 1446 _journal_page_last 1451 _publ_section_title ; The crystal structure of braggite, (Pt,Pd,Ni)S ; _database_code_amcsd 0009481 _chemical_compound_source 'Potgietersrust district, Transvaal, South Africa' _chemical_formula_sum 'Pd (Pt2.5 Ni.5) S4' _cell_length_a 6.380 _cell_length_b 6.380 _cell_length_c 6.570 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 267.428 _exptl_crystal_density_diffrn 9.335 _symmetry_space_group_name_H-M 'P 42/m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,-x,1/2-z' '-y,x,1/2+z' 'x,y,-z' '-x,-y,z' '-y,x,1/2-z' 'y,-x,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd 0.00000 0.50000 0.50000 1.00000 Pt1 0.00000 0.00000 0.25000 0.83330 Ni1 0.00000 0.00000 0.25000 0.16670 Pt2 0.25720 0.46670 0.00000 0.83330 Ni2 0.25720 0.46670 0.00000 0.16670 S 0.31210 0.19030 0.22670 1.00000 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 Pd 0.00300 0.00260 0.00310 -0.00080 0.00000 0.00000 Pt1 0.00210 0.00210 0.00650 0.00000 0.00000 0.00000 Ni1 0.00210 0.00210 0.00650 0.00000 0.00000 0.00000 Pt2 0.00450 0.00320 0.00420 -0.00030 0.00000 0.00000 Ni2 0.00450 0.00320 0.00420 -0.00030 0.00000 0.00000 S 0.00520 0.00480 0.00450 -0.00040 -0.00110 0.00100