# generated using pymatgen data_NiH44C12N8(ClO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.39967700 _cell_length_b 9.44952548 _cell_length_c 9.50482514 _cell_angle_alpha 119.55337449 _cell_angle_beta 93.94874007 _cell_angle_gamma 101.19505858 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH44C12N8(ClO5)2 _chemical_formula_sum 'Ni1 H44 C12 N8 Cl2 O10' _cell_volume 706.89581127 _cell_formula_units_Z 1 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 Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0 H H1 1 0.86351100 0.70899100 0.18696500 1.0 H H2 1 0.13648900 0.29100900 0.81303500 1.0 H H3 1 0.80657800 0.83398800 0.22019000 1.0 H H4 1 0.19342200 0.16601200 0.77981000 1.0 H H5 1 0.87634300 0.05811200 0.67925900 1.0 H H6 1 0.12365700 0.94188800 0.32074100 1.0 H H7 1 0.80742100 0.88350200 0.80330400 1.0 H H8 1 0.19257900 0.11649800 0.19669600 1.0 H H9 1 0.79691500 0.23339600 0.85473000 1.0 H H10 1 0.20308500 0.76660400 0.14527000 1.0 H H11 1 0.88110600 0.22002300 0.02919800 1.0 H H12 1 0.11889400 0.77997700 0.97080200 1.0 H H13 1 0.54816600 0.31590500 0.67248300 1.0 H H14 1 0.45183400 0.68409500 0.32751700 1.0 H H15 1 0.66754300 0.46585300 0.62895200 1.0 H H16 1 0.33245700 0.53414700 0.37104800 1.0 H H17 1 0.58843500 0.72258900 0.77731900 1.0 H H18 1 0.41156500 0.27741100 0.22268100 1.0 H H19 1 0.70440800 0.72953700 0.68056800 1.0 H H20 1 0.29559200 0.27046300 0.31943200 1.0 H H21 1 0.98529800 0.82216900 0.62544700 1.0 H H22 1 0.01470200 0.17783100 0.37455300 1.0 H H23 1 0.14373500 0.96253800 0.63009200 1.0 H H24 1 0.85626500 0.03746200 0.36990800 1.0 H H25 1 0.36205000 0.94498100 0.56169600 1.0 H H26 1 0.63795000 0.05501900 0.43830400 1.0 H H27 1 0.36983500 0.79581300 0.49925500 1.0 H H28 1 0.63016500 0.20418700 0.50074500 1.0 H H29 1 0.36145800 0.64924500 0.99080700 1.0 H H30 1 0.63854200 0.35075500 0.00919300 1.0 H H31 1 0.36143600 0.86254100 0.84042800 1.0 H H32 1 0.63856400 0.13745900 0.15957200 1.0 H H33 1 0.99206300 0.62361200 0.54552100 1.0 H H34 1 0.00793700 0.37638800 0.45447900 1.0 H H35 1 0.15712500 0.60967800 0.49213800 1.0 H H36 1 0.84287500 0.39032200 0.50786200 1.0 H H37 1 0.36885500 0.44816500 0.90991700 1.0 H H38 1 0.63114500 0.55183500 0.09008300 1.0 H H39 1 0.37182500 0.51041500 0.69948200 1.0 H H40 1 0.62817500 0.48958500 0.30051800 1.0 H H41 1 0.15097300 0.46625800 0.98211300 1.0 H H42 1 0.84902700 0.53374200 0.01788700 1.0 H H43 1 0.98897900 0.54158800 0.82491800 1.0 H H44 1 0.01102100 0.45841200 0.17508200 1.0 C C45 1 0.10650800 0.83690800 0.65205400 1.0 C C46 1 0.89349200 0.16309200 0.34794600 1.0 C C47 1 0.32620000 0.81984400 0.58084500 1.0 C C48 1 0.67380000 0.18015600 0.41915500 1.0 C C49 1 0.32318900 0.73724400 0.86140800 1.0 C C50 1 0.67681100 0.26275600 0.13859200 1.0 C C51 1 0.11353700 0.63470400 0.57291100 1.0 C C52 1 0.88646300 0.36529600 0.42708900 1.0 C C53 1 0.32937800 0.53593600 0.78082300 1.0 C C54 1 0.67062200 0.46406400 0.21917700 1.0 C C55 1 0.11022700 0.55362800 0.85337500 1.0 C C56 1 0.88977300 0.44637200 0.14662500 1.0 N N57 1 0.16300800 0.80473000 0.54055400 1.0 N N58 1 0.83699200 0.19527000 0.45944600 1.0 N N59 1 0.38422100 0.70347700 0.75406700 1.0 N N60 1 0.61577900 0.29652300 0.24593300 1.0 N N61 1 0.15976100 0.72211600 0.82687800 1.0 N N62 1 0.84023900 0.27788400 0.17312200 1.0 N N63 1 0.16621700 0.51521100 0.74595400 1.0 N N64 1 0.83378300 0.48478900 0.25404600 1.0 Cl Cl65 1 0.68890500 0.73414500 0.44141100 1.0 Cl Cl66 1 0.31109500 0.26585500 0.55858900 1.0 O O67 1 0.84730300 0.82688600 0.13855000 1.0 O O68 1 0.15269700 0.17311400 0.86145000 1.0 O O69 1 0.88365000 0.97501800 0.79782200 1.0 O O70 1 0.11635000 0.02498200 0.20217800 1.0 O O71 1 0.88906100 0.19865100 0.93940100 1.0 O O72 1 0.11093900 0.80134900 0.06059900 1.0 O O73 1 0.65268100 0.34786100 0.70579200 1.0 O O74 1 0.34731900 0.65213900 0.29420800 1.0 O O75 1 0.69733600 0.72808600 0.78277700 1.0 O O76 1 0.30266400 0.27191400 0.21722300 1.0