# generated using pymatgen data_NiH12(BrO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.13151100 _cell_length_b 11.13151100 _cell_length_c 11.13151100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH12(BrO6)2 _chemical_formula_sum 'Ni4 H48 Br8 O48' _cell_volume 1379.31150722 _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 Ni Ni0 1 0.50000000 0.50000000 0.00000000 1.0 Ni Ni1 1 0.50000000 0.00000000 0.50000000 1.0 Ni Ni2 1 0.00000000 0.50000000 0.50000000 1.0 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0 H H4 1 0.04695500 0.63383900 0.20360400 1.0 H H5 1 0.95304500 0.13383900 0.29639600 1.0 H H6 1 0.45304500 0.36616100 0.70360400 1.0 H H7 1 0.54695500 0.86616100 0.79639600 1.0 H H8 1 0.20360400 0.04695500 0.63383900 1.0 H H9 1 0.29639600 0.95304500 0.13383900 1.0 H H10 1 0.70360400 0.45304500 0.36616100 1.0 H H11 1 0.79639600 0.54695500 0.86616100 1.0 H H12 1 0.63383900 0.20360400 0.04695500 1.0 H H13 1 0.13383900 0.29639600 0.95304500 1.0 H H14 1 0.36616100 0.70360400 0.45304500 1.0 H H15 1 0.86616100 0.79639600 0.54695500 1.0 H H16 1 0.95304500 0.36616100 0.79639600 1.0 H H17 1 0.04695500 0.86616100 0.70360400 1.0 H H18 1 0.54695500 0.63383900 0.29639600 1.0 H H19 1 0.45304500 0.13383900 0.20360400 1.0 H H20 1 0.79639600 0.95304500 0.36616100 1.0 H H21 1 0.70360400 0.04695500 0.86616100 1.0 H H22 1 0.29639600 0.54695500 0.63383900 1.0 H H23 1 0.20360400 0.45304500 0.13383900 1.0 H H24 1 0.36616100 0.79639600 0.95304500 1.0 H H25 1 0.86616100 0.70360400 0.04695500 1.0 H H26 1 0.63383900 0.29639600 0.54695500 1.0 H H27 1 0.13383900 0.20360400 0.45304500 1.0 H H28 1 0.19732200 0.40177300 0.88569700 1.0 H H29 1 0.80267800 0.90177300 0.61430300 1.0 H H30 1 0.30267800 0.59822700 0.38569700 1.0 H H31 1 0.69732200 0.09822700 0.11430300 1.0 H H32 1 0.88569700 0.19732200 0.40177300 1.0 H H33 1 0.61430300 0.80267800 0.90177300 1.0 H H34 1 0.38569700 0.30267800 0.59822700 1.0 H H35 1 0.11430300 0.69732200 0.09822700 1.0 H H36 1 0.40177300 0.88569700 0.19732200 1.0 H H37 1 0.90177300 0.61430300 0.80267800 1.0 H H38 1 0.59822700 0.38569700 0.30267800 1.0 H H39 1 0.09822700 0.11430300 0.69732200 1.0 H H40 1 0.80267800 0.59822700 0.11430300 1.0 H H41 1 0.19732200 0.09822700 0.38569700 1.0 H H42 1 0.69732200 0.40177300 0.61430300 1.0 H H43 1 0.30267800 0.90177300 0.88569700 1.0 H H44 1 0.11430300 0.80267800 0.59822700 1.0 H H45 1 0.38569700 0.19732200 0.09822700 1.0 H H46 1 0.61430300 0.69732200 0.40177300 1.0 H H47 1 0.88569700 0.30267800 0.90177300 1.0 H H48 1 0.59822700 0.11430300 0.80267800 1.0 H H49 1 0.09822700 0.38569700 0.19732200 1.0 H H50 1 0.40177300 0.61430300 0.69732200 1.0 H H51 1 0.90177300 0.88569700 0.30267800 1.0 Br Br52 1 0.16768700 0.83231300 0.33231300 1.0 Br Br53 1 0.83231300 0.33231300 0.16768700 1.0 Br Br54 1 0.33231300 0.16768700 0.83231300 1.0 Br Br55 1 0.66768700 0.66768700 0.66768700 1.0 Br Br56 1 0.83231300 0.16768700 0.66768700 1.0 Br Br57 1 0.16768700 0.66768700 0.83231300 1.0 Br Br58 1 0.66768700 0.83231300 0.16768700 1.0 Br Br59 1 0.33231300 0.33231300 0.33231300 1.0 O O60 1 0.12652500 0.64366000 0.16624500 1.0 O O61 1 0.87347500 0.14366000 0.33375500 1.0 O O62 1 0.37347500 0.35634000 0.66624500 1.0 O O63 1 0.62652500 0.85634000 0.83375500 1.0 O O64 1 0.16624500 0.12652500 0.64366000 1.0 O O65 1 0.33375500 0.87347500 0.14366000 1.0 O O66 1 0.66624500 0.37347500 0.35634000 1.0 O O67 1 0.83375500 0.62652500 0.85634000 1.0 O O68 1 0.64366000 0.16624500 0.12652500 1.0 O O69 1 0.14366000 0.33375500 0.87347500 1.0 O O70 1 0.35634000 0.66624500 0.37347500 1.0 O O71 1 0.85634000 0.83375500 0.62652500 1.0 O O72 1 0.87347500 0.35634000 0.83375500 1.0 O O73 1 0.12652500 0.85634000 0.66624500 1.0 O O74 1 0.62652500 0.64366000 0.33375500 1.0 O O75 1 0.37347500 0.14366000 0.16624500 1.0 O O76 1 0.83375500 0.87347500 0.35634000 1.0 O O77 1 0.66624500 0.12652500 0.85634000 1.0 O O78 1 0.33375500 0.62652500 0.64366000 1.0 O O79 1 0.16624500 0.37347500 0.14366000 1.0 O O80 1 0.35634000 0.83375500 0.87347500 1.0 O O81 1 0.85634000 0.66624500 0.12652500 1.0 O O82 1 0.64366000 0.33375500 0.62652500 1.0 O O83 1 0.14366000 0.16624500 0.37347500 1.0 O O84 1 0.51240500 0.47020900 0.83925400 1.0 O O85 1 0.48759500 0.97020900 0.66074600 1.0 O O86 1 0.98759500 0.52979100 0.33925400 1.0 O O87 1 0.01240500 0.02979100 0.16074600 1.0 O O88 1 0.83925400 0.51240500 0.47020900 1.0 O O89 1 0.66074600 0.48759500 0.97020900 1.0 O O90 1 0.33925400 0.98759500 0.52979100 1.0 O O91 1 0.16074600 0.01240500 0.02979100 1.0 O O92 1 0.47020900 0.83925400 0.51240500 1.0 O O93 1 0.97020900 0.66074600 0.48759500 1.0 O O94 1 0.52979100 0.33925400 0.98759500 1.0 O O95 1 0.02979100 0.16074600 0.01240500 1.0 O O96 1 0.48759500 0.52979100 0.16074600 1.0 O O97 1 0.51240500 0.02979100 0.33925400 1.0 O O98 1 0.01240500 0.47020900 0.66074600 1.0 O O99 1 0.98759500 0.97020900 0.83925400 1.0 O O100 1 0.16074600 0.48759500 0.52979100 1.0 O O101 1 0.33925400 0.51240500 0.02979100 1.0 O O102 1 0.66074600 0.01240500 0.47020900 1.0 O O103 1 0.83925400 0.98759500 0.97020900 1.0 O O104 1 0.52979100 0.16074600 0.48759500 1.0 O O105 1 0.02979100 0.33925400 0.51240500 1.0 O O106 1 0.47020900 0.66074600 0.01240500 1.0 O O107 1 0.97020900 0.83925400 0.98759500 1.0