data_global _amcsd_formula_title 'NiP1.86Se0.14' 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 0014016 _chemical_formula_sum 'Ni (P1.86 Se.14)' _cell_length_a 5.479 _cell_length_b 5.479 _cell_length_c 5.479 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 164.477 _exptl_crystal_density_diffrn 5.143 _symmetry_space_group_name_H-M 'P a 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' '-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_occupancy _atom_site_U_iso_or_equiv Ni 0.00000 0.00000 0.00000 1.00000 0.01140 P 0.38390 0.38390 0.38390 0.93000 0.01013 Se 0.38390 0.38390 0.38390 0.07000 0.01013