data_global _chemical_name_mineral 'Pararealgar' loop_ _publ_author_name 'Kutoglu A' _journal_name_full 'Zeitschrift fur Anorganische und Allgemeine Chemie' _journal_volume 419 _journal_year 1976 _journal_page_first 176 _journal_page_last 184 _publ_section_title ; Darstellung und kristallstruktur einer neuen isomeren form von As4S4 ; _database_code_amcsd 0015782 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As S' _cell_length_a 11.193 _cell_length_b 9.994 _cell_length_c 7.153 _cell_angle_alpha 90 _cell_angle_beta 92.8 _cell_angle_gamma 90 _cell_volume 799.200 _exptl_crystal_density_diffrn 3.557 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z As1 0.50000 0.15000 0.19500 As2 0.32000 0.35100 0.50400 As3 0.26000 0.37700 0.04000 As4 0.41700 0.48900 0.25800 S1 0.41500 0.15700 0.47500 S2 0.15900 0.33500 0.30200 S3 0.34900 0.18200 -0.01600 S4 0.57200 0.36100 0.20300 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 As1 0.04648 0.07751 0.01672 0.01735 -0.01279 -0.00139 As2 0.04965 0.08612 0.01089 0.00456 -0.00583 -0.00519 As3 0.04268 0.09727 0.01115 0.00519 -0.00988 0.00266 As4 0.05231 0.06940 0.02900 -0.00671 -0.00696 -0.00152 S1 0.06586 0.08486 0.00380 -0.01013 -0.01013 0.00253 S2 0.04939 0.08233 0.01646 -0.01393 -0.01013 -0.00253 S3 0.03800 0.10766 0.01140 0.01013 -0.01393 0.01140 S4 0.04306 0.10892 0.03420 -0.01647 -0.00633 0.00253