data_global _amcsd_formula_title 'NH4As4O6I' loop_ _publ_author_name 'Pertlik F' _journal_name_full 'Monatshefte fur Chemie' _journal_volume 119 _journal_year 1988 _journal_page_first 451 _journal_page_last 456 _publ_section_title ; The compounds KAs4O6X (X=Cl,Br,I) and NH4As4O6X (X=Br,I): Hydrothermal syntheses and structure determinations ; _database_code_amcsd 0019948 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(N H4) As4 O6 I' _cell_length_a 5.290 _cell_length_b 5.290 _cell_length_c 9.338 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 226.306 _exptl_crystal_density_diffrn 3.967 _symmetry_space_group_name_H-M 'P 6 2 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,x-y,-z' 'x-y,x,z' 'y,x,-z' '-y,x-y,z' '-x+y,y,-z' '-x,-y,z' '-x,-x+y,-z' '-x+y,-x,z' '-y,-x,-z' 'y,-x+y,z' 'x-y,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z NM 0.00000 0.00000 0.50000 H1M 0.00000 0.00000 0.50000 H2M 0.00000 0.00000 0.50000 H3M 0.00000 0.00000 0.50000 H4M 0.00000 0.00000 0.50000 As 0.33333 0.66667 0.21063 O 0.50000 0.00000 0.31390 IX 0.00000 0.00000 0.00000 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 NM 0.02450 0.02450 0.02100 0.01225 0.00000 0.00000 H1M 0.02450 0.02450 0.02100 0.01225 0.00000 0.00000 H2M 0.02450 0.02450 0.02100 0.01225 0.00000 0.00000 H3M 0.02450 0.02450 0.02100 0.01225 0.00000 0.00000 H4M 0.02450 0.02450 0.02100 0.01225 0.00000 0.00000 As 0.00860 0.00860 0.01390 0.00430 0.00000 0.00000 O 0.01590 0.00600 0.01910 0.00480 0.00000 0.00000 IX 0.01490 0.01490 0.02270 0.00745 0.00000 0.00000