data_image0 _chemical_formula_structural I4S4Zr2 _chemical_formula_sum "I4 S4 Zr2" _cell_length_a 7.403837719855569 _cell_length_b 7.250825764640433 _cell_length_c 18.99889023 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.70056161343997 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I1 1.0 0.883004323199246 0.40557288963676935 0.5918408973115487 1.0000 I I2 1.0 0.11699568680075512 0.5944271103632325 0.4081591026884513 1.0000 I I3 1.0 0.5225685664375216 0.4055728896367701 0.4081591026884513 1.0000 I I4 1.0 0.4774314235624795 0.5944271103632318 0.5918408973115487 1.0000 S S1 1.0 0.9788586646547724 3.476728744969081e-16 0.39491470856734245 1.0000 S S2 1.0 0.021141325345227134 0.9999999999999997 0.6050852914326573 1.0000 S S3 1.0 0.7550196274893869 0.9999999999999987 0.46079431046829017 1.0000 S S4 1.0 0.244980382510613 1.3465325979743069e-15 0.5392056895317097 1.0000 Zr Zr1 1.0 0.8638600392526596 0.7277200885053151 0.5 1.0000 Zr Zr2 1.0 0.13613997074734166 0.2722799314946868 0.5 1.0000