# generated using pymatgen data_Ca3Ni2H8C10(S4O13)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.09412825 _cell_length_b 16.09412825 _cell_length_c 7.27274000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.42757455 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Ni2H8C10(S4O13)2 _chemical_formula_sum 'Ca6 Ni4 H16 C20 S16 O52' _cell_volume 1883.73967194 _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 Ca Ca0 1 0.63627400 0.36372600 0.50000000 1.0 Ca Ca1 1 0.13627400 0.86372600 0.00000000 1.0 Ca Ca2 1 0.86372600 0.13627400 0.00000000 1.0 Ca Ca3 1 0.36372600 0.63627400 0.50000000 1.0 Ca Ca4 1 0.50000000 0.50000000 0.00000000 1.0 Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0 Ni Ni6 1 0.00000000 0.50000000 0.53780100 1.0 Ni Ni7 1 0.00000000 0.50000000 0.03780100 1.0 Ni Ni8 1 0.50000000 0.00000000 0.96219900 1.0 Ni Ni9 1 0.50000000 0.00000000 0.46219900 1.0 H H10 1 0.73899400 0.33949500 0.14143700 1.0 H H11 1 0.16050500 0.76100600 0.64143700 1.0 H H12 1 0.83949500 0.23899400 0.64143700 1.0 H H13 1 0.26100600 0.66050500 0.14143700 1.0 H H14 1 0.76100600 0.16050500 0.35856300 1.0 H H15 1 0.33949500 0.73899400 0.85856300 1.0 H H16 1 0.66050500 0.26100600 0.85856300 1.0 H H17 1 0.23899400 0.83949500 0.35856300 1.0 H H18 1 0.68790100 0.42332900 0.13079500 1.0 H H19 1 0.07667100 0.81209900 0.63079500 1.0 H H20 1 0.92332900 0.18790100 0.63079500 1.0 H H21 1 0.31209900 0.57667100 0.13079500 1.0 H H22 1 0.81209900 0.07667100 0.36920500 1.0 H H23 1 0.42332900 0.68790100 0.86920500 1.0 H H24 1 0.57667100 0.31209900 0.86920500 1.0 H H25 1 0.18790100 0.92332900 0.36920500 1.0 C C26 1 0.84041700 0.38995100 0.55179400 1.0 C C27 1 0.11004900 0.65958300 0.05179400 1.0 C C28 1 0.88995100 0.34041700 0.05179400 1.0 C C29 1 0.15958300 0.61004900 0.55179400 1.0 C C30 1 0.65958300 0.11004900 0.94820600 1.0 C C31 1 0.38995100 0.84041700 0.44820600 1.0 C C32 1 0.61004900 0.15958300 0.44820600 1.0 C C33 1 0.34041700 0.88995100 0.94820600 1.0 C C34 1 0.80652100 0.47908900 0.54953600 1.0 C C35 1 0.02091100 0.69347900 0.04953600 1.0 C C36 1 0.97908900 0.30652100 0.04953600 1.0 C C37 1 0.19347900 0.52091100 0.54953600 1.0 C C38 1 0.69347900 0.02091100 0.95046400 1.0 C C39 1 0.47908900 0.80652100 0.45046400 1.0 C C40 1 0.52091100 0.19347900 0.45046400 1.0 C C41 1 0.30652100 0.97908900 0.95046400 1.0 C C42 1 0.50000000 0.50000000 0.60658300 1.0 C C43 1 0.00000000 0.00000000 0.10658300 1.0 C C44 1 0.00000000 0.00000000 0.89341700 1.0 C C45 1 0.50000000 0.50000000 0.39341700 1.0 S S46 1 0.94483300 0.37274600 0.53601700 1.0 S S47 1 0.12725400 0.55516700 0.03601700 1.0 S S48 1 0.87274600 0.44483300 0.03601700 1.0 S S49 1 0.05516700 0.62725400 0.53601700 1.0 S S50 1 0.55516700 0.12725400 0.96398300 1.0 S S51 1 0.37274600 0.94483300 0.46398300 1.0 S S52 1 0.62725400 0.05516700 0.46398300 1.0 S S53 1 0.44483300 0.87274600 0.96398300 1.0 S S54 1 0.87544500 0.56176500 0.54659800 1.0 S S55 1 0.93823500 0.62455500 0.04659800 1.0 S S56 1 0.06176500 0.37544500 0.04659800 1.0 S S57 1 0.12455500 0.43823500 0.54659800 1.0 S S58 1 0.62455500 0.93823500 0.95340200 1.0 S S59 1 0.56176500 0.87544500 0.45340200 1.0 S S60 1 0.43823500 0.12455500 0.45340200 1.0 S S61 1 0.37544500 0.06176500 0.95340200 1.0 O O62 1 0.78831700 0.33229300 0.56460300 1.0 O O63 1 0.16770700 0.71168300 0.06460300 1.0 O O64 1 0.83229300 0.28831700 0.06460300 1.0 O O65 1 0.21168300 0.66770700 0.56460300 1.0 O O66 1 0.71168300 0.16770700 0.93539700 1.0 O O67 1 0.33229300 0.78831700 0.43539700 1.0 O O68 1 0.66770700 0.21168300 0.43539700 1.0 O O69 1 0.28831700 0.83229300 0.93539700 1.0 O O70 1 0.73010300 0.48719200 0.55097300 1.0 O O71 1 0.01280800 0.76989700 0.05097300 1.0 O O72 1 0.98719200 0.23010300 0.05097300 1.0 O O73 1 0.26989700 0.51280800 0.55097300 1.0 O O74 1 0.76989700 0.01280800 0.94902700 1.0 O O75 1 0.48719200 0.73010300 0.44902700 1.0 O O76 1 0.51280800 0.26989700 0.44902700 1.0 O O77 1 0.23010300 0.98719200 0.94902700 1.0 O O78 1 0.54786300 0.45013700 0.69001000 1.0 O O79 1 0.04986300 0.95213700 0.19001000 1.0 O O80 1 0.95013700 0.04786300 0.19001000 1.0 O O81 1 0.45213700 0.54986300 0.69001000 1.0 O O82 1 0.95213700 0.04986300 0.80999000 1.0 O O83 1 0.45013700 0.54786300 0.30999000 1.0 O O84 1 0.54986300 0.45213700 0.30999000 1.0 O O85 1 0.04786300 0.95013700 0.80999000 1.0 O O86 1 0.69399300 0.37158600 0.19973800 1.0 O O87 1 0.12841400 0.80600700 0.69973800 1.0 O O88 1 0.87158600 0.19399300 0.69973800 1.0 O O89 1 0.30600700 0.62841400 0.19973800 1.0 O O90 1 0.80600700 0.12841400 0.30026200 1.0 O O91 1 0.37158600 0.69399300 0.80026200 1.0 O O92 1 0.62841400 0.30600700 0.80026200 1.0 O O93 1 0.19399300 0.87158600 0.30026200 1.0 O O94 1 0.64880800 0.54784000 0.04830400 1.0 O O95 1 0.95216000 0.85119200 0.54830400 1.0 O O96 1 0.04784000 0.14880800 0.54830400 1.0 O O97 1 0.35119200 0.45216000 0.04830400 1.0 O O98 1 0.85119200 0.95216000 0.45169600 1.0 O O99 1 0.54784000 0.64880800 0.95169600 1.0 O O100 1 0.45216000 0.35119200 0.95169600 1.0 O O101 1 0.14880800 0.04784000 0.45169600 1.0 O O102 1 0.65440400 0.65440400 0.50000000 1.0 O O103 1 0.84559600 0.84559600 0.00000000 1.0 O O104 1 0.15440400 0.15440400 0.00000000 1.0 O O105 1 0.34559600 0.34559600 0.50000000 1.0 O O106 1 0.69164600 0.61433600 0.04065500 1.0 O O107 1 0.88566400 0.80835400 0.54065500 1.0 O O108 1 0.11433600 0.19164600 0.54065500 1.0 O O109 1 0.30835400 0.38566400 0.04065500 1.0 O O110 1 0.80835400 0.88566400 0.45934500 1.0 O O111 1 0.61433600 0.69164600 0.95934500 1.0 O O112 1 0.38566400 0.30835400 0.95934500 1.0 O O113 1 0.19164600 0.11433600 0.45934500 1.0