# generated using pymatgen data_CoH16C4S4(N4Cl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.57929700 _cell_length_b 13.57929700 _cell_length_c 9.46317200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH16C4S4(N4Cl)2 _chemical_formula_sum 'Co4 H64 C16 S16 N32 Cl8' _cell_volume 1744.98343261 _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 Co Co0 1 0.25000000 0.25000000 0.25000000 1.0 Co Co1 1 0.75000000 0.75000000 0.25000000 1.0 Co Co2 1 0.25000000 0.75000000 0.75000000 1.0 Co Co3 1 0.75000000 0.25000000 0.75000000 1.0 H H4 1 0.40071500 0.90327500 0.29830600 1.0 H H5 1 0.59928500 0.09672500 0.29830600 1.0 H H6 1 0.59672500 0.90071500 0.79830600 1.0 H H7 1 0.40327500 0.09928500 0.79830600 1.0 H H8 1 0.09928500 0.59672500 0.20169400 1.0 H H9 1 0.90071500 0.40327500 0.20169400 1.0 H H10 1 0.90327500 0.59928500 0.70169400 1.0 H H11 1 0.09672500 0.40071500 0.70169400 1.0 H H12 1 0.32870200 0.85265800 0.16232400 1.0 H H13 1 0.67129800 0.14734200 0.16232400 1.0 H H14 1 0.64734200 0.82870200 0.66232400 1.0 H H15 1 0.35265800 0.17129800 0.66232400 1.0 H H16 1 0.17129800 0.64734200 0.33767600 1.0 H H17 1 0.82870200 0.35265800 0.33767600 1.0 H H18 1 0.85265800 0.67129800 0.83767600 1.0 H H19 1 0.14734200 0.32870200 0.83767600 1.0 H H20 1 0.25073300 0.95175200 0.00387300 1.0 H H21 1 0.74926700 0.04824800 0.00387300 1.0 H H22 1 0.54824800 0.75073300 0.50387300 1.0 H H23 1 0.45175200 0.24926700 0.50387300 1.0 H H24 1 0.24926700 0.54824800 0.49612700 1.0 H H25 1 0.75073300 0.45175200 0.49612700 1.0 H H26 1 0.95175200 0.74926700 0.99612700 1.0 H H27 1 0.04824800 0.25073300 0.99612700 1.0 H H28 1 0.25066000 0.08050200 0.02625900 1.0 H H29 1 0.74934000 0.91949800 0.02625900 1.0 H H30 1 0.41949800 0.75066000 0.52625900 1.0 H H31 1 0.58050200 0.24934000 0.52625900 1.0 H H32 1 0.24934000 0.41949800 0.47374100 1.0 H H33 1 0.75066000 0.58050200 0.47374100 1.0 H H34 1 0.08050200 0.74934000 0.97374100 1.0 H H35 1 0.91949800 0.25066000 0.97374100 1.0 H H36 1 0.91454300 0.05993300 0.25411200 1.0 H H37 1 0.08545700 0.94006700 0.25411200 1.0 H H38 1 0.44006700 0.41454300 0.75411200 1.0 H H39 1 0.55993300 0.58545700 0.75411200 1.0 H H40 1 0.58545700 0.44006700 0.24588800 1.0 H H41 1 0.41454300 0.55993300 0.24588800 1.0 H H42 1 0.05993300 0.08545700 0.74588800 1.0 H H43 1 0.94006700 0.91454300 0.74588800 1.0 H H44 1 0.85732400 0.13802800 0.37695700 1.0 H H45 1 0.14267600 0.86197200 0.37695700 1.0 H H46 1 0.36197200 0.35732400 0.87695700 1.0 H H47 1 0.63802800 0.64267600 0.87695700 1.0 H H48 1 0.64267600 0.36197200 0.12304300 1.0 H H49 1 0.35732400 0.63802800 0.12304300 1.0 H H50 1 0.13802800 0.14267600 0.62304300 1.0 H H51 1 0.86197200 0.85732400 0.62304300 1.0 H H52 1 0.94601600 0.25395500 0.50255000 1.0 H H53 1 0.05398400 0.74604500 0.50255000 1.0 H H54 1 0.24604500 0.44601600 0.00255000 1.0 H H55 1 0.75395500 0.55398400 0.00255000 1.0 H H56 1 0.55398400 0.24604500 0.99745000 1.0 H H57 1 0.44601600 0.75395500 0.99745000 1.0 H H58 1 0.25395500 0.05398400 0.49745000 1.0 H H59 1 0.74604500 0.94601600 0.49745000 1.0 H H60 1 0.06504100 0.28246800 0.44537000 1.0 H H61 1 0.93495900 0.71753200 0.44537000 1.0 H H62 1 0.21753200 0.56504100 0.94537000 1.0 H H63 1 0.78246800 0.43495900 0.94537000 1.0 H H64 1 0.43495900 0.21753200 0.05463000 1.0 H H65 1 0.56504100 0.78246800 0.05463000 1.0 H H66 1 0.28246800 0.93495900 0.55463000 1.0 H H67 1 0.71753200 0.06504100 0.55463000 1.0 C C68 1 0.32649600 0.00368500 0.17701800 1.0 C C69 1 0.67350400 0.99631500 0.17701800 1.0 C C70 1 0.49631500 0.82649600 0.67701800 1.0 C C71 1 0.50368500 0.17350400 0.67701800 1.0 C C72 1 0.17350400 0.49631500 0.32298200 1.0 C C73 1 0.82649600 0.50368500 0.32298200 1.0 C C74 1 0.00368500 0.67350400 0.82298200 1.0 C C75 1 0.99631500 0.32649600 0.82298200 1.0 C C76 1 0.00261500 0.16862000 0.33899200 1.0 C C77 1 0.99738500 0.83138000 0.33899200 1.0 C C78 1 0.33138000 0.50261500 0.83899200 1.0 C C79 1 0.66862000 0.49738500 0.83899200 1.0 C C80 1 0.49738500 0.33138000 0.16100800 1.0 C C81 1 0.50261500 0.66862000 0.16100800 1.0 C C82 1 0.16862000 0.99738500 0.66100800 1.0 C C83 1 0.83138000 0.00261500 0.66100800 1.0 S S84 1 0.36127100 0.10443000 0.27543400 1.0 S S85 1 0.63872900 0.89557000 0.27543400 1.0 S S86 1 0.39557000 0.86127100 0.77543400 1.0 S S87 1 0.60443000 0.13872900 0.77543400 1.0 S S88 1 0.13872900 0.39557000 0.22456600 1.0 S S89 1 0.86127100 0.60443000 0.22456600 1.0 S S90 1 0.10443000 0.63872900 0.72456600 1.0 S S91 1 0.89557000 0.36127100 0.72456600 1.0 S S92 1 0.10239300 0.14266600 0.23330900 1.0 S S93 1 0.89760700 0.85733400 0.23330900 1.0 S S94 1 0.35733400 0.60239300 0.73330900 1.0 S S95 1 0.64266600 0.39760700 0.73330900 1.0 S S96 1 0.39760700 0.35733400 0.26669100 1.0 S S97 1 0.60239300 0.64266600 0.26669100 1.0 S S98 1 0.14266600 0.89760700 0.76669100 1.0 S S99 1 0.85733400 0.10239300 0.76669100 1.0 N N100 1 0.35325700 0.91286400 0.21707900 1.0 N N101 1 0.64674300 0.08713600 0.21707900 1.0 N N102 1 0.58713600 0.85325700 0.71707900 1.0 N N103 1 0.41286400 0.14674300 0.71707900 1.0 N N104 1 0.14674300 0.58713600 0.28292100 1.0 N N105 1 0.85325700 0.41286400 0.28292100 1.0 N N106 1 0.91286400 0.64674300 0.78292100 1.0 N N107 1 0.08713600 0.35325700 0.78292100 1.0 N N108 1 0.27147100 0.01216700 0.06034000 1.0 N N109 1 0.72852900 0.98783300 0.06034000 1.0 N N110 1 0.48783300 0.77147100 0.56034000 1.0 N N111 1 0.51216700 0.22852900 0.56034000 1.0 N N112 1 0.22852900 0.48783300 0.43966000 1.0 N N113 1 0.77147100 0.51216700 0.43966000 1.0 N N114 1 0.01216700 0.72852900 0.93966000 1.0 N N115 1 0.98783300 0.27147100 0.93966000 1.0 N N116 1 0.91909800 0.11718400 0.32297300 1.0 N N117 1 0.08090200 0.88281600 0.32297300 1.0 N N118 1 0.38281600 0.41909800 0.82297300 1.0 N N119 1 0.61718400 0.58090200 0.82297300 1.0 N N120 1 0.58090200 0.38281600 0.17702700 1.0 N N121 1 0.41909800 0.61718400 0.17702700 1.0 N N122 1 0.11718400 0.08090200 0.67702700 1.0 N N123 1 0.88281600 0.91909800 0.67702700 1.0 N N124 1 0.00436700 0.23915000 0.43762100 1.0 N N125 1 0.99563300 0.76085000 0.43762100 1.0 N N126 1 0.26085000 0.50436700 0.93762100 1.0 N N127 1 0.73915000 0.49563300 0.93762100 1.0 N N128 1 0.49563300 0.26085000 0.06237900 1.0 N N129 1 0.50436700 0.73915000 0.06237900 1.0 N N130 1 0.23915000 0.99563300 0.56237900 1.0 N N131 1 0.76085000 0.00436700 0.56237900 1.0 Cl Cl132 1 0.25111500 0.24109800 0.98143400 1.0 Cl Cl133 1 0.74888500 0.75890200 0.98143400 1.0 Cl Cl134 1 0.25890200 0.75111500 0.48143400 1.0 Cl Cl135 1 0.74109800 0.24888500 0.48143400 1.0 Cl Cl136 1 0.24888500 0.25890200 0.51856600 1.0 Cl Cl137 1 0.75111500 0.74109800 0.51856600 1.0 Cl Cl138 1 0.24109800 0.74888500 0.01856600 1.0 Cl Cl139 1 0.75890200 0.25111500 0.01856600 1.0