# generated using pymatgen data_LiCuPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.98333193 _cell_length_b 9.98333193 _cell_length_c 16.38568839 _cell_angle_alpha 82.19299143 _cell_angle_beta 82.19299143 _cell_angle_gamma 59.13709857 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuPO4 _chemical_formula_sum 'Li16 Cu16 P16 O64' _cell_volume 1384.65609438 _cell_formula_units_Z 16 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 0.27014400 0.88264200 0.12730100 1.0 Li Li1 1 0.77090400 0.44452100 0.12610100 1.0 Li Li2 1 0.88264200 0.27014400 0.62730100 1.0 Li Li3 1 0.44452100 0.77090400 0.62610100 1.0 Li Li4 1 0.32481500 0.00346700 0.37726300 1.0 Li Li5 1 0.88268500 0.50890600 0.37877000 1.0 Li Li6 1 0.00346700 0.32481500 0.87726300 1.0 Li Li7 1 0.50890600 0.88268500 0.87877000 1.0 Li Li8 1 0.27282100 0.38008400 0.12632700 1.0 Li Li9 1 0.77048900 0.94311900 0.12806400 1.0 Li Li10 1 0.38008400 0.27282100 0.62632700 1.0 Li Li11 1 0.94311900 0.77048900 0.62806400 1.0 Li Li12 1 0.82651900 0.00536700 0.37863900 1.0 Li Li13 1 0.38213000 0.50535800 0.37874600 1.0 Li Li14 1 0.00536700 0.82651900 0.87863900 1.0 Li Li15 1 0.50535800 0.38213000 0.87874600 1.0 Cu Cu16 1 0.81509900 0.19633100 0.00206600 1.0 Cu Cu17 1 0.19633100 0.81509900 0.50206600 1.0 Cu Cu18 1 0.57932600 0.69970900 0.25202300 1.0 Cu Cu19 1 0.07627800 0.25352900 0.24883700 1.0 Cu Cu20 1 0.31398400 0.14196900 0.00040400 1.0 Cu Cu21 1 0.69970900 0.57932600 0.75202300 1.0 Cu Cu22 1 0.81484100 0.69840500 0.00258100 1.0 Cu Cu23 1 0.25352900 0.07627800 0.74883700 1.0 Cu Cu24 1 0.14196900 0.31398400 0.50040400 1.0 Cu Cu25 1 0.69840500 0.81484100 0.50258100 1.0 Cu Cu26 1 0.57256700 0.20150000 0.25191800 1.0 Cu Cu27 1 0.08230600 0.75288100 0.25027900 1.0 Cu Cu28 1 0.31583500 0.64031400 0.00142700 1.0 Cu Cu29 1 0.20150000 0.57256700 0.75191800 1.0 Cu Cu30 1 0.75288100 0.08230600 0.75027900 1.0 Cu Cu31 1 0.64031400 0.31583500 0.50142700 1.0 P P32 1 0.91401000 0.10051400 0.19159800 1.0 P P33 1 0.10051400 0.91401000 0.69159800 1.0 P P34 1 0.98335400 0.16627400 0.44031800 1.0 P P35 1 0.54167100 0.66460200 0.44077100 1.0 P P36 1 0.16627400 0.98335400 0.94031800 1.0 P P37 1 0.66460200 0.54167100 0.94077100 1.0 P P38 1 0.41615800 0.04437700 0.18991400 1.0 P P39 1 0.91701500 0.60046600 0.19194100 1.0 P P40 1 0.04437700 0.41615800 0.68991400 1.0 P P41 1 0.60046600 0.91701500 0.69194100 1.0 P P42 1 0.48263400 0.16581700 0.43948000 1.0 P P43 1 0.04240100 0.66338500 0.44175400 1.0 P P44 1 0.16581700 0.48263400 0.93948000 1.0 P P45 1 0.66338500 0.04240100 0.94175400 1.0 P P46 1 0.41738200 0.54668700 0.19025100 1.0 P P47 1 0.54668700 0.41738200 0.69025100 1.0 O O48 1 0.33873800 0.66232000 0.11541700 1.0 O O49 1 0.07758400 0.95375100 0.20322800 1.0 O O50 1 0.57780800 0.52960400 0.20044900 1.0 O O51 1 0.74328300 0.42127700 0.01441000 1.0 O O52 1 0.66232000 0.33873800 0.61541700 1.0 O O53 1 0.55677700 0.50689800 0.42610500 1.0 O O54 1 0.23527100 0.98966900 0.01805000 1.0 O O55 1 0.92997000 0.24908500 0.18197000 1.0 O O56 1 0.95375100 0.07758400 0.70322800 1.0 O O57 1 0.13257400 0.00329700 0.42741700 1.0 O O58 1 0.52960400 0.57780800 0.70044900 1.0 O O59 1 0.42127700 0.74328300 0.51441000 1.0 O O60 1 0.50689800 0.55677700 0.92610500 1.0 O O61 1 0.48064500 0.77697200 0.36169300 1.0 O O62 1 0.97933300 0.27888700 0.36444100 1.0 O O63 1 0.44218700 0.88102700 0.17759700 1.0 O O64 1 0.98966900 0.23527100 0.51805000 1.0 O O65 1 0.24908500 0.92997000 0.68197000 1.0 O O66 1 0.00329700 0.13257400 0.92741700 1.0 O O67 1 0.70347900 0.63593200 0.45839900 1.0 O O68 1 0.84231300 0.59847600 0.11536500 1.0 O O69 1 0.29977600 0.11369200 0.26691200 1.0 O O70 1 0.80526300 0.60481300 0.26906400 1.0 O O71 1 0.77697200 0.48064500 0.86169300 1.0 O O72 1 0.27888700 0.97933300 0.86444100 1.0 O O73 1 0.88102700 0.44218700 0.67759700 1.0 O O74 1 0.34273600 0.15896500 0.11402000 1.0 O O75 1 0.07932500 0.45046400 0.20147400 1.0 O O76 1 0.33854500 0.14357300 0.44942300 1.0 O O77 1 0.63593200 0.70347900 0.95839900 1.0 O O78 1 0.59847600 0.84231300 0.61536500 1.0 O O79 1 0.11369200 0.29977600 0.76691200 1.0 O O80 1 0.60481300 0.80526300 0.76906400 1.0 O O81 1 0.57537300 0.02844800 0.20247900 1.0 O O82 1 0.74095100 0.92312300 0.01600900 1.0 O O83 1 0.15896500 0.34273600 0.61402000 1.0 O O84 1 0.05807200 0.50630500 0.42630300 1.0 O O85 1 0.23903300 0.48585400 0.01629200 1.0 O O86 1 0.93712800 0.74662300 0.18221400 1.0 O O87 1 0.45046400 0.07932500 0.70147400 1.0 O O88 1 0.14357300 0.33854500 0.94942300 1.0 O O89 1 0.63384600 0.00413700 0.42744600 1.0 O O90 1 0.02844800 0.57537300 0.70247900 1.0 O O91 1 0.92312300 0.74095100 0.51600900 1.0 O O92 1 0.50630500 0.05807200 0.92630300 1.0 O O93 1 0.47732300 0.27796800 0.36239700 1.0 O O94 1 0.97936100 0.77761900 0.36382400 1.0 O O95 1 0.48585400 0.23903300 0.51629200 1.0 O O96 1 0.44075500 0.38445800 0.17729500 1.0 O O97 1 0.74662300 0.93712800 0.68221400 1.0 O O98 1 0.00413700 0.63384600 0.92744600 1.0 O O99 1 0.20494400 0.63429100 0.45912200 1.0 O O100 1 0.84482100 0.09442300 0.11382800 1.0 O O101 1 0.79929000 0.10400300 0.26678000 1.0 O O102 1 0.30672400 0.61448800 0.26935300 1.0 O O103 1 0.27796800 0.47732300 0.86239700 1.0 O O104 1 0.77761900 0.97936100 0.86382400 1.0 O O105 1 0.38445800 0.44075500 0.67729500 1.0 O O106 1 0.63429100 0.20494400 0.95912200 1.0 O O107 1 0.83723700 0.14742900 0.44995800 1.0 O O108 1 0.09442300 0.84482100 0.61382800 1.0 O O109 1 0.10400300 0.79929000 0.76678000 1.0 O O110 1 0.61448800 0.30672400 0.76935300 1.0 O O111 1 0.14742900 0.83723700 0.94995800 1.0