# generated using pymatgen data_LiNiPO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30507100 _cell_length_b 10.91885800 _cell_length_c 11.15345693 _cell_angle_alpha 89.76235974 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiPO4F _chemical_formula_sum 'Li8 Ni8 P8 O32 F8' _cell_volume 767.84393573 _cell_formula_units_Z 8 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 0.95626100 0.26739600 1.0 Li Li1 1 0.00000000 0.76385000 0.06978700 1.0 Li Li2 1 0.50000000 0.73747100 0.57922200 1.0 Li Li3 1 0.50000000 0.45221900 0.23412500 1.0 Li Li4 1 0.22845700 0.24192100 0.65964800 1.0 Li Li5 1 0.77154300 0.24192100 0.65964800 1.0 Li Li6 1 0.50000000 0.23355400 0.93498000 1.0 Li Li7 1 0.00000000 0.02810600 0.73301000 1.0 Ni Ni8 1 0.25052400 0.00041600 0.99934200 1.0 Ni Ni9 1 0.74947600 0.00041600 0.99934200 1.0 Ni Ni10 1 0.24934800 0.00225300 0.49991600 1.0 Ni Ni11 1 0.75065200 0.00225300 0.49991600 1.0 Ni Ni12 1 0.24560900 0.49668500 0.49972600 1.0 Ni Ni13 1 0.75439100 0.49668500 0.49972600 1.0 Ni Ni14 1 0.24656600 0.49963800 0.99628600 1.0 Ni Ni15 1 0.75343400 0.49963800 0.99628600 1.0 P P16 1 0.50000000 0.97600400 0.74188800 1.0 P P17 1 0.50000000 0.75832800 0.07265800 1.0 P P18 1 0.00000000 0.74155200 0.57488600 1.0 P P19 1 0.00000000 0.53146200 0.24245900 1.0 P P20 1 0.50000000 0.46374800 0.75153100 1.0 P P21 1 0.50000000 0.25629900 0.42956500 1.0 P P22 1 0.00000000 0.23824800 0.91859700 1.0 P P23 1 0.00000000 0.02874000 0.25443600 1.0 O O24 1 0.00000000 0.97916000 0.12388200 1.0 O O25 1 0.20174600 0.98492000 0.31987100 1.0 O O26 1 0.79825400 0.98492000 0.31987100 1.0 O O27 1 0.00000000 0.87993600 0.54237000 1.0 O O28 1 0.50000000 0.83623700 0.72982900 1.0 O O29 1 0.70502700 0.81849100 0.02392000 1.0 O O30 1 0.29497300 0.81849100 0.02392000 1.0 O O31 1 0.50000000 0.78299700 0.20932700 1.0 O O32 1 0.00000000 0.72422200 0.71323000 1.0 O O33 1 0.20452700 0.68116400 0.52878500 1.0 O O34 1 0.79547300 0.68116400 0.52878500 1.0 O O35 1 0.00000000 0.67300100 0.22969500 1.0 O O36 1 0.50000000 0.62104400 0.04098700 1.0 O O37 1 0.31250400 0.52153100 0.82243700 1.0 O O38 1 0.68749600 0.52153100 0.82243700 1.0 O O39 1 0.50000000 0.51614800 0.62245200 1.0 O O40 1 0.00000000 0.48994600 0.37468100 1.0 O O41 1 0.20171200 0.48460300 0.17830900 1.0 O O42 1 0.79828800 0.48460300 0.17830900 1.0 O O43 1 0.00000000 0.37530500 0.95731000 1.0 O O44 1 0.50000000 0.32305700 0.75213000 1.0 O O45 1 0.69509100 0.31366400 0.49359500 1.0 O O46 1 0.30490900 0.31366400 0.49359500 1.0 O O47 1 0.50000000 0.28418700 0.29605100 1.0 O O48 1 0.00000000 0.22355800 0.78072600 1.0 O O49 1 0.20405400 0.18045700 0.97177900 1.0 O O50 1 0.79594600 0.18045700 0.97177900 1.0 O O51 1 0.00000000 0.17059200 0.25995800 1.0 O O52 1 0.50000000 0.11741700 0.45892700 1.0 O O53 1 0.69987300 0.03249500 0.68118100 1.0 O O54 1 0.30012700 0.03249500 0.68118100 1.0 O O55 1 0.50000000 0.01890100 0.87594800 1.0 F F56 1 0.00000000 0.96386300 0.88923500 1.0 F F57 1 0.50000000 0.88628900 0.48176100 1.0 F F58 1 0.00000000 0.61397700 0.98602500 1.0 F F59 1 0.50000000 0.53056200 0.38996200 1.0 F F60 1 0.00000000 0.45148200 0.60816900 1.0 F F61 1 0.50000000 0.38599300 0.01567300 1.0 F F62 1 0.00000000 0.11778000 0.53480100 1.0 F F63 1 0.50000000 0.03443900 0.11038200 1.0