# generated using pymatgen data_MnH21C7S3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.72788400 _cell_length_b 9.93456870 _cell_length_c 9.99201042 _cell_angle_alpha 118.22663105 _cell_angle_beta 107.20204740 _cell_angle_gamma 101.67965591 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnH21C7S3N _chemical_formula_sum 'Mn2 H42 C14 S6 N2' _cell_volume 742.50418955 _cell_formula_units_Z 2 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 Mn Mn0 1 0.18283900 0.10751800 0.46236100 1.0 Mn Mn1 1 0.81716100 0.89248200 0.53763900 1.0 H H2 1 0.88309800 0.00258400 0.88111400 1.0 H H3 1 0.46243100 0.66510500 0.47528600 1.0 H H4 1 0.61487000 0.11790100 0.73807900 1.0 H H5 1 0.28840100 0.48600100 0.55472300 1.0 H H6 1 0.81393800 0.53361800 0.61854000 1.0 H H7 1 0.53645100 0.52844900 0.70059200 1.0 H H8 1 0.84348800 0.76080600 0.86854500 1.0 H H9 1 0.36282800 0.34880000 0.77799500 1.0 H H10 1 0.06988800 0.79832100 0.23666300 1.0 H H11 1 0.15651200 0.23919400 0.13145500 1.0 H H12 1 0.11690200 0.99741600 0.11888600 1.0 H H13 1 0.59182000 0.88309400 0.20085500 1.0 H H14 1 0.15146700 0.64084900 0.36807600 1.0 H H15 1 0.03614100 0.85573900 0.07202600 1.0 H H16 1 0.57784000 0.08336600 0.31443500 1.0 H H17 1 0.03882000 0.74522700 0.82211100 1.0 H H18 1 0.18606200 0.46638200 0.38146000 1.0 H H19 1 0.84853300 0.35915100 0.63192400 1.0 H H20 1 0.46354900 0.47155100 0.29940800 1.0 H H21 1 0.73319200 0.25602800 0.11576100 1.0 H H22 1 0.51480000 0.86768300 0.07250500 1.0 H H23 1 0.87194300 0.59338600 0.85407200 1.0 H H24 1 0.12805700 0.40661400 0.14592800 1.0 H H25 1 0.42216000 0.91663400 0.68556500 1.0 H H26 1 0.53756900 0.33489500 0.52471400 1.0 H H27 1 0.74624400 0.33800700 0.46123100 1.0 H H28 1 0.96118000 0.25477300 0.17788900 1.0 H H29 1 0.38589100 0.72952500 0.69612800 1.0 H H30 1 0.40818000 0.11690600 0.79914500 1.0 H H31 1 0.63717200 0.65120000 0.22200500 1.0 H H32 1 0.48520000 0.13231700 0.92749500 1.0 H H33 1 0.25375600 0.66199300 0.53876900 1.0 H H34 1 0.96385900 0.14426100 0.92797400 1.0 H H35 1 0.71521500 0.36868800 0.82409300 1.0 H H36 1 0.61410900 0.27047500 0.30387200 1.0 H H37 1 0.38513000 0.88209900 0.26192100 1.0 H H38 1 0.93011200 0.20167900 0.76333700 1.0 H H39 1 0.55848900 0.63357400 0.09487300 1.0 H H40 1 0.44151100 0.36642600 0.90512700 1.0 H H41 1 0.28478500 0.63131200 0.17590700 1.0 H H42 1 0.71159900 0.51399900 0.44527700 1.0 H H43 1 0.26680800 0.74397200 0.88423900 1.0 C C44 1 0.47526200 0.40026300 0.77604900 1.0 C C45 1 0.06249000 0.27966000 0.19851500 1.0 C C46 1 0.52164100 0.16253100 0.79794900 1.0 C C47 1 0.24261800 0.59468900 0.30803600 1.0 C C48 1 0.02781600 0.87581100 0.17555300 1.0 C C49 1 0.65418400 0.38524700 0.51695100 1.0 C C50 1 0.75738200 0.40531100 0.69196400 1.0 C C51 1 0.34581600 0.61475300 0.48304900 1.0 C C52 1 0.52473800 0.59973700 0.22395100 1.0 C C53 1 0.60638900 0.20489900 0.23672000 1.0 C C54 1 0.39361100 0.79510100 0.76328000 1.0 C C55 1 0.97218400 0.12418900 0.82444700 1.0 C C56 1 0.47835900 0.83746900 0.20205100 1.0 C C57 1 0.93751000 0.72034000 0.80148500 1.0 S S58 1 0.80697300 0.83901700 0.32997500 1.0 S S59 1 0.55436000 0.78352000 0.80705300 1.0 S S60 1 0.19302700 0.16098300 0.67002500 1.0 S S61 1 0.96727700 0.17946000 0.42735400 1.0 S S62 1 0.44564000 0.21648000 0.19294700 1.0 S S63 1 0.03272300 0.82054000 0.57264600 1.0 N N64 1 0.60230000 0.33827400 0.69548900 1.0 N N65 1 0.39770000 0.66172600 0.30451100 1.0