# generated using pymatgen data_Li(BH)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08784267 _cell_length_b 7.08784267 _cell_length_c 14.98321400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li(BH)5 _chemical_formula_sum 'Li6 B30 H30' _cell_volume 651.87409715 _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 0.50000000 0.00000000 0.24086100 1.0 Li Li1 1 0.00000000 0.50000000 0.57419400 1.0 Li Li2 1 0.50000000 0.50000000 0.90752800 1.0 Li Li3 1 0.00000000 0.50000000 0.09247200 1.0 Li Li4 1 0.50000000 0.00000000 0.75913900 1.0 Li Li5 1 0.50000000 0.50000000 0.42580600 1.0 B B6 1 0.69756800 0.34878400 0.33333300 1.0 B B7 1 0.65121600 0.34878400 0.66666700 1.0 B B8 1 0.65121600 0.30243200 0.00000000 1.0 B B9 1 0.30243200 0.65121600 0.33333300 1.0 B B10 1 0.34878400 0.65121600 0.66666700 1.0 B B11 1 0.34878400 0.69756800 0.00000000 1.0 B B12 1 0.87611600 0.26980100 0.30047500 1.0 B B13 1 0.73019900 0.60631500 0.63380900 1.0 B B14 1 0.39368500 0.12388400 0.96714200 1.0 B B15 1 0.12388400 0.73019900 0.30047500 1.0 B B16 1 0.26980100 0.39368500 0.63380900 1.0 B B17 1 0.60631500 0.87611600 0.96714200 1.0 B B18 1 0.26980100 0.87611600 0.03285800 1.0 B B19 1 0.60631500 0.73019900 0.69952500 1.0 B B20 1 0.12388400 0.39368500 0.36619100 1.0 B B21 1 0.73019900 0.12388400 0.03285800 1.0 B B22 1 0.39368500 0.26980100 0.69952500 1.0 B B23 1 0.87611600 0.60631500 0.36619100 1.0 B B24 1 0.87942300 0.50971300 0.25334900 1.0 B B25 1 0.49028700 0.36971000 0.58668200 1.0 B B26 1 0.63029000 0.12057700 0.92001500 1.0 B B27 1 0.12057700 0.49028700 0.25334900 1.0 B B28 1 0.50971300 0.63029000 0.58668200 1.0 B B29 1 0.36971000 0.87942300 0.92001500 1.0 B B30 1 0.50971300 0.87942300 0.07998500 1.0 B B31 1 0.36971000 0.49028700 0.74665100 1.0 B B32 1 0.12057700 0.63029000 0.41331800 1.0 B B33 1 0.49028700 0.12057700 0.07998500 1.0 B B34 1 0.63029000 0.50971300 0.74665100 1.0 B B35 1 0.87942300 0.36971000 0.41331800 1.0 H H36 1 0.50096100 0.25048100 0.33333300 1.0 H H37 1 0.74951900 0.25048100 0.66666700 1.0 H H38 1 0.74951900 0.49903900 0.00000000 1.0 H H39 1 0.49903900 0.74951900 0.33333300 1.0 H H40 1 0.25048100 0.74951900 0.66666700 1.0 H H41 1 0.25048100 0.50096100 0.00000000 1.0 H H42 1 0.81837800 0.09086200 0.27090200 1.0 H H43 1 0.90913800 0.72751600 0.60423600 1.0 H H44 1 0.27248400 0.18162200 0.93756900 1.0 H H45 1 0.18162200 0.90913800 0.27090200 1.0 H H46 1 0.09086200 0.27248400 0.60423600 1.0 H H47 1 0.72751600 0.81837800 0.93756900 1.0 H H48 1 0.09086200 0.81837800 0.06243100 1.0 H H49 1 0.72751600 0.90913800 0.72909800 1.0 H H50 1 0.18162200 0.27248400 0.39576400 1.0 H H51 1 0.90913800 0.18162200 0.06243100 1.0 H H52 1 0.27248400 0.09086200 0.72909800 1.0 H H53 1 0.81837800 0.72751600 0.39576400 1.0 H H54 1 0.80764400 0.53744300 0.18496800 1.0 H H55 1 0.46255700 0.27020000 0.51830200 1.0 H H56 1 0.72980000 0.19235600 0.85163500 1.0 H H57 1 0.19235600 0.46255700 0.18496800 1.0 H H58 1 0.53744300 0.72980000 0.51830200 1.0 H H59 1 0.27020000 0.80764400 0.85163500 1.0 H H60 1 0.53744300 0.80764400 0.14836500 1.0 H H61 1 0.27020000 0.46255700 0.81503200 1.0 H H62 1 0.19235600 0.72980000 0.48169800 1.0 H H63 1 0.46255700 0.19235600 0.14836500 1.0 H H64 1 0.72980000 0.53744300 0.81503200 1.0 H H65 1 0.80764400 0.27020000 0.48169800 1.0