# generated using pymatgen data_LiNiBP2H6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.48823924 _cell_length_b 9.48823924 _cell_length_c 15.87896100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999470 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiBP2H6O11 _chemical_formula_sum 'Li6 Ni6 B6 P12 H36 O66' _cell_volume 1238.00953676 _cell_formula_units_Z 6 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 Li Li0 1 0.22869000 0.45738000 0.25000000 1.0 Li Li1 1 0.54262000 0.77131000 0.58333300 1.0 Li Li2 1 0.77131000 0.54262000 0.75000000 1.0 Li Li3 1 0.45738000 0.22869000 0.08333300 1.0 Li Li4 1 0.22869000 0.77131000 0.91666700 1.0 Li Li5 1 0.77131000 0.22869000 0.41666700 1.0 Ni Ni6 1 0.54980700 0.09961400 0.25000000 1.0 Ni Ni7 1 0.90038600 0.45019300 0.58333300 1.0 Ni Ni8 1 0.45019300 0.90038600 0.75000000 1.0 Ni Ni9 1 0.09961400 0.54980700 0.08333300 1.0 Ni Ni10 1 0.54980700 0.45019300 0.91666700 1.0 Ni Ni11 1 0.45019300 0.54980700 0.41666700 1.0 B B12 1 0.84680800 0.69361700 0.25000000 1.0 B B13 1 0.30638300 0.15319200 0.58333300 1.0 B B14 1 0.15319200 0.30638300 0.75000000 1.0 B B15 1 0.69361700 0.84680800 0.08333300 1.0 B B16 1 0.84680800 0.15319200 0.91666700 1.0 B B17 1 0.15319200 0.84680800 0.41666700 1.0 P P18 1 0.39179100 0.16803900 0.41372400 1.0 P P19 1 0.83196100 0.22375300 0.74705700 1.0 P P20 1 0.60820900 0.83196100 0.91372400 1.0 P P21 1 0.16803900 0.39179100 0.91960900 1.0 P P22 1 0.77624700 0.60820900 0.08039100 1.0 P P23 1 0.16803900 0.77624700 0.24705700 1.0 P P24 1 0.22375300 0.83196100 0.58627600 1.0 P P25 1 0.83196100 0.60820900 0.41960900 1.0 P P26 1 0.22375300 0.39179100 0.58039100 1.0 P P27 1 0.77624700 0.16803900 0.08627600 1.0 P P28 1 0.60820900 0.77624700 0.25294300 1.0 P P29 1 0.39179100 0.22375300 0.75294300 1.0 H H30 1 0.30346900 0.43857400 0.06879100 1.0 H H31 1 0.56142600 0.86489500 0.40212400 1.0 H H32 1 0.69653100 0.56142600 0.56879100 1.0 H H33 1 0.43857400 0.30346900 0.26454200 1.0 H H34 1 0.13510500 0.69653100 0.73545800 1.0 H H35 1 0.43857400 0.13510500 0.90212400 1.0 H H36 1 0.86489500 0.56142600 0.93120900 1.0 H H37 1 0.56142600 0.69653100 0.76454200 1.0 H H38 1 0.86489500 0.30346900 0.23545800 1.0 H H39 1 0.13510500 0.43857400 0.43120900 1.0 H H40 1 0.69653100 0.13510500 0.59787600 1.0 H H41 1 0.30346900 0.86489500 0.09787600 1.0 H H42 1 0.14955100 0.11778000 0.04113900 1.0 H H43 1 0.88222000 0.03177100 0.37447200 1.0 H H44 1 0.85044900 0.88222000 0.54113900 1.0 H H45 1 0.11778000 0.14955100 0.29219500 1.0 H H46 1 0.96822900 0.85044900 0.70780500 1.0 H H47 1 0.11778000 0.96822900 0.87447200 1.0 H H48 1 0.03177100 0.88222000 0.95886100 1.0 H H49 1 0.88222000 0.85044900 0.79219500 1.0 H H50 1 0.03177100 0.14955100 0.20780500 1.0 H H51 1 0.96822900 0.11778000 0.45886100 1.0 H H52 1 0.85044900 0.96822900 0.62552800 1.0 H H53 1 0.14955100 0.03177100 0.12552800 1.0 H H54 1 0.39097300 0.59476600 0.12484100 1.0 H H55 1 0.40523400 0.79620700 0.45817500 1.0 H H56 1 0.60902700 0.40523400 0.62484100 1.0 H H57 1 0.59476600 0.39097300 0.20849200 1.0 H H58 1 0.20379300 0.60902700 0.79150800 1.0 H H59 1 0.59476600 0.20379300 0.95817500 1.0 H H60 1 0.79620700 0.40523400 0.87515900 1.0 H H61 1 0.40523400 0.60902700 0.70849200 1.0 H H62 1 0.79620700 0.39097300 0.29150800 1.0 H H63 1 0.20379300 0.59476600 0.37515900 1.0 H H64 1 0.60902700 0.20379300 0.54182500 1.0 H H65 1 0.39097300 0.79620700 0.04182500 1.0 O O66 1 0.42006000 0.18210700 0.51258500 1.0 O O67 1 0.81789300 0.23795300 0.84591800 1.0 O O68 1 0.57994000 0.81789300 0.01258500 1.0 O O69 1 0.18210700 0.42006000 0.82074900 1.0 O O70 1 0.76204700 0.57994000 0.17925100 1.0 O O71 1 0.18210700 0.76204700 0.34591800 1.0 O O72 1 0.23795300 0.81789300 0.48741500 1.0 O O73 1 0.81789300 0.57994000 0.32074900 1.0 O O74 1 0.23795300 0.42006000 0.67925100 1.0 O O75 1 0.76204700 0.18210700 0.98741500 1.0 O O76 1 0.57994000 0.76204700 0.15408200 1.0 O O77 1 0.42006000 0.23795300 0.65408200 1.0 O O78 1 0.28440800 0.49438500 0.11670600 1.0 O O79 1 0.50561500 0.79002300 0.45003900 1.0 O O80 1 0.71559200 0.50561500 0.61670600 1.0 O O81 1 0.49438500 0.28440800 0.21662700 1.0 O O82 1 0.20997700 0.71559200 0.78337300 1.0 O O83 1 0.49438500 0.20997700 0.95003900 1.0 O O84 1 0.79002300 0.50561500 0.88329400 1.0 O O85 1 0.50561500 0.71559200 0.71662700 1.0 O O86 1 0.79002300 0.28440800 0.28337300 1.0 O O87 1 0.20997700 0.49438500 0.38329400 1.0 O O88 1 0.71559200 0.20997700 0.54996100 1.0 O O89 1 0.28440800 0.79002300 0.04996100 1.0 O O90 1 0.21585000 0.01971800 0.39788300 1.0 O O91 1 0.98028200 0.19613200 0.73121700 1.0 O O92 1 0.78415000 0.98028200 0.89788300 1.0 O O93 1 0.01971800 0.21585000 0.93545000 1.0 O O94 1 0.80386800 0.78415000 0.06455000 1.0 O O95 1 0.01971800 0.80386800 0.23121700 1.0 O O96 1 0.19613200 0.98028200 0.60211700 1.0 O O97 1 0.98028200 0.78415000 0.43545000 1.0 O O98 1 0.19613200 0.21585000 0.56455000 1.0 O O99 1 0.80386800 0.01971800 0.10211700 1.0 O O100 1 0.78415000 0.80386800 0.26878300 1.0 O O101 1 0.21585000 0.19613200 0.76878300 1.0 O O102 1 0.61219100 0.13426200 0.12156400 1.0 O O103 1 0.86573800 0.47792900 0.45489700 1.0 O O104 1 0.38780900 0.86573800 0.62156400 1.0 O O105 1 0.13426200 0.61219100 0.21177000 1.0 O O106 1 0.52207100 0.38780900 0.78823000 1.0 O O107 1 0.13426200 0.52207100 0.95489700 1.0 O O108 1 0.47792900 0.86573800 0.87843600 1.0 O O109 1 0.86573800 0.38780900 0.71177000 1.0 O O110 1 0.47792900 0.61219100 0.28823000 1.0 O O111 1 0.52207100 0.13426200 0.37843600 1.0 O O112 1 0.38780900 0.52207100 0.54510300 1.0 O O113 1 0.61219100 0.47792900 0.04510300 1.0 O O114 1 0.39146100 0.31653400 0.37768700 1.0 O O115 1 0.68346600 0.07492700 0.71102000 1.0 O O116 1 0.60853900 0.68346600 0.87768700 1.0 O O117 1 0.31653400 0.39146100 0.95564700 1.0 O O118 1 0.92507300 0.60853900 0.04435300 1.0 O O119 1 0.31653400 0.92507300 0.21102000 1.0 O O120 1 0.07492700 0.68346600 0.62231300 1.0 O O121 1 0.68346600 0.60853900 0.45564700 1.0 O O122 1 0.07492700 0.39146100 0.54435300 1.0 O O123 1 0.92507300 0.31653400 0.12231300 1.0 O O124 1 0.60853900 0.92507300 0.28898000 1.0 O O125 1 0.39146100 0.07492700 0.78898000 1.0 O O126 1 0.10970900 0.21941800 0.25000000 1.0 O O127 1 0.78058200 0.89029100 0.58333300 1.0 O O128 1 0.89029100 0.78058200 0.75000000 1.0 O O129 1 0.21941800 0.10970900 0.08333300 1.0 O O130 1 0.10970900 0.89029100 0.91666700 1.0 O O131 1 0.89029100 0.10970900 0.41666700 1.0