data_global _chemical_name_mineral 'Kalungaite' loop_ _publ_author_name 'Foecker A J' 'Jeitschko W' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 162 _journal_year 2001 _journal_page_first 69 _journal_page_last 78 _publ_section_title ; The atomic order of the pnictogen and chalcogen atoms in equiatomic ternary compounds TPnCh (T = Ni, Pd; Pn = P, As, Sb; Ch = S, Se, Te) ; _database_code_amcsd 0014013 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Pd As Se' _cell_length_a 6.0948 _cell_length_b 6.0948 _cell_length_c 6.0948 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 226.401 _exptl_crystal_density_diffrn 7.637 _symmetry_space_group_name_H-M 'P 21 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' '-x,1/2+y,1/2-z' '1/2+x,1/2-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_U_iso_or_equiv Pd 0.99390 0.99390 0.99390 0.00678 As 0.61403 0.61403 0.61403 0.00610 Se 0.38380 0.38380 0.38380 0.00870 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 0.00678 0.00678 0.00678 -0.00006 -0.00006 -0.00006 As 0.00610 0.00610 0.00610 0.00050 0.00050 0.00050 Se 0.00870 0.00870 0.00870 0.00080 0.00080 0.00080