# generated using pymatgen data_H6RuCI3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68418000 _cell_length_b 7.69642340 _cell_length_c 13.73569239 _cell_angle_alpha 89.98214245 _cell_angle_beta 89.37323205 _cell_angle_gamma 89.85278548 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6RuCI3N _chemical_formula_sum 'H24 Ru4 C4 I12 N4' _cell_volume 812.28718340 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '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 H H0 1 0.08853200 0.38795100 0.72109600 1.0 H H1 1 0.04394400 0.61433800 0.69851100 1.0 H H2 1 0.95069700 0.42428900 0.88236900 1.0 H H3 1 0.91349500 0.63198300 0.86127200 1.0 H H4 1 0.11786700 0.56013800 0.86851900 1.0 H H5 1 0.59134200 0.93956900 0.69225900 1.0 H H6 1 0.51722700 0.15438900 0.72056500 1.0 H H7 1 0.49654500 0.84371900 0.85079700 1.0 H H8 1 0.41701800 0.04089900 0.88025700 1.0 H H9 1 0.62891300 0.01331400 0.86532000 1.0 H H10 1 0.50729100 0.85946400 0.21310400 1.0 H H11 1 0.61853800 0.06292300 0.20405900 1.0 H H12 1 0.39388900 0.95121200 0.37228800 1.0 H H13 1 0.49599600 0.14131200 0.36273500 1.0 H H14 1 0.60874600 0.95734400 0.37186600 1.0 H H15 1 0.08911900 0.42972000 0.19301100 1.0 H H16 1 0.01340000 0.64619700 0.21589800 1.0 H H17 1 0.99465000 0.35120200 0.35635000 1.0 H H18 1 0.92380300 0.55267700 0.37964600 1.0 H H19 1 0.13532600 0.51402200 0.36203800 1.0 H H20 1 0.38556200 0.05718500 0.20356600 1.0 H H21 1 0.36222300 0.98192900 0.70927600 1.0 H H22 1 0.86855800 0.46258200 0.71198700 1.0 H H23 1 0.86166700 0.47060600 0.21100000 1.0 Ru Ru24 1 0.00144100 0.00452500 0.09057100 1.0 Ru Ru25 1 0.49346000 0.49763300 0.44715400 1.0 Ru Ru26 1 0.99584000 0.00888700 0.48828300 1.0 Ru Ru27 1 0.49852000 0.49515700 0.05319900 1.0 C C28 1 0.99281400 0.50877800 0.23204400 1.0 C C29 1 0.49379400 0.01587300 0.73218500 1.0 C C30 1 0.50307200 0.99702500 0.23261700 1.0 C C31 1 0.99972400 0.49628100 0.73562400 1.0 I I32 1 0.00252600 0.01874500 0.28906900 1.0 I I33 1 0.49755500 0.51089400 0.84872100 1.0 I I34 1 0.98660400 0.99620700 0.69198800 1.0 I I35 1 0.48510200 0.47776600 0.25095000 1.0 I I36 1 0.24759900 0.23458800 0.01905400 1.0 I I37 1 0.75520600 0.73241200 0.50214800 1.0 I I38 1 0.76598200 0.24630400 0.01962100 1.0 I I39 1 0.26298600 0.75423500 0.50908300 1.0 I I40 1 0.75479500 0.76161600 0.03331500 1.0 I I41 1 0.25006900 0.26353900 0.52045900 1.0 I I42 1 0.24189500 0.75586800 0.03295100 1.0 I I43 1 0.73013100 0.25360400 0.51669900 1.0 N N44 1 0.01252200 0.48052400 0.33815400 1.0 N N45 1 0.50979200 0.97693200 0.83790900 1.0 N N46 1 0.50007200 0.01278200 0.34022200 1.0 N N47 1 0.99537400 0.53019200 0.84235400 1.0