# generated using pymatgen data_H6RuCI3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29890106 _cell_length_b 8.25789741 _cell_length_c 11.66463910 _cell_angle_alpha 89.87942692 _cell_angle_beta 90.11188322 _cell_angle_gamma 89.45331635 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6RuCI3N _chemical_formula_sum 'H24 Ru4 C4 I12 N4' _cell_volume 799.35519286 _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 0.91488700 0.41526900 0.30393000 1.0 H H1 1 0.96380800 0.62609300 0.30376400 1.0 H H2 1 0.03617900 0.39390300 0.11478800 1.0 H H3 1 0.08671100 0.58751000 0.11478100 1.0 H H4 1 0.89353100 0.53852400 0.11224600 1.0 H H5 1 0.41272700 0.91897100 0.30827400 1.0 H H6 1 0.47155200 0.12718500 0.30230800 1.0 H H7 1 0.52726800 0.88501700 0.11657800 1.0 H H8 1 0.58320600 0.07740100 0.11287800 1.0 H H9 1 0.38890800 0.03336700 0.11478700 1.0 H H10 1 0.49013500 0.87741900 0.80700600 1.0 H H11 1 0.39391400 0.07235100 0.80361300 1.0 H H12 1 0.59417600 0.92893100 0.61569800 1.0 H H13 1 0.50735700 0.11170800 0.61310900 1.0 H H14 1 0.39519100 0.94481200 0.61491000 1.0 H H15 1 0.91271400 0.42065000 0.80776400 1.0 H H16 1 0.97642400 0.62737100 0.80352400 1.0 H H17 1 0.02191300 0.38728100 0.61549000 1.0 H H18 1 0.08430800 0.57804700 0.61228700 1.0 H H19 1 0.88883100 0.54087200 0.61547300 1.0 H H20 1 0.60933000 0.05706200 0.80461400 1.0 H H21 1 0.62192100 0.97026600 0.30493200 1.0 H H22 1 0.12142400 0.47657100 0.30604500 1.0 H H23 1 0.12315000 0.46714200 0.80313200 1.0 Ru Ru24 1 0.00034800 0.01305600 0.98636700 1.0 Ru Ru25 1 0.49978500 0.47483500 0.48534100 1.0 Ru Ru26 1 0.99716900 0.00840300 0.48655700 1.0 Ru Ru27 1 0.49824200 0.49712100 0.98623900 1.0 C C28 1 0.00297200 0.50428700 0.77476500 1.0 C C29 1 0.50143400 0.00410500 0.27512600 1.0 C C30 1 0.49798300 0.00133500 0.77494500 1.0 C C31 1 0.00080200 0.50585500 0.27448100 1.0 I I32 1 0.99668900 0.00949000 0.74261900 1.0 I I33 1 0.49896000 0.50228600 0.24266000 1.0 I I34 1 0.00201600 0.00188600 0.22889200 1.0 I I35 1 0.50169400 0.48446100 0.72977300 1.0 I I36 1 0.74149600 0.25685800 0.98888200 1.0 I I37 1 0.23716300 0.76095700 0.48738400 1.0 I I38 1 0.25696400 0.25851400 0.98643300 1.0 I I39 1 0.75922400 0.76338000 0.48632900 1.0 I I40 1 0.25686600 0.74150500 0.98036000 1.0 I I41 1 0.75457400 0.24391700 0.48138900 1.0 I I42 1 0.73564000 0.73666100 0.98246000 1.0 I I43 1 0.23907400 0.24343300 0.48227600 1.0 N N44 1 0.99857000 0.50144700 0.64808600 1.0 N N45 1 0.49933200 0.99871000 0.14847600 1.0 N N46 1 0.49855700 0.99738200 0.64827300 1.0 N N47 1 0.00366000 0.50572200 0.14779100 1.0