# generated using pymatgen data_LiCuPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.75858000 _cell_length_b 8.48373700 _cell_length_c 17.36733888 _cell_angle_alpha 62.14672891 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuPO4 _chemical_formula_sum 'Li12 Cu12 P12 O48' _cell_volume 1010.71143533 _cell_formula_units_Z 12 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 0.02931400 0.72181000 0.05874500 1.0 Li Li1 1 0.95353500 0.36158900 0.40847100 1.0 Li Li2 1 0.14898600 0.01484300 0.75360000 1.0 Li Li3 1 0.64898600 0.98515700 0.74640000 1.0 Li Li4 1 0.45353500 0.63841100 0.09152900 1.0 Li Li5 1 0.52931400 0.27819000 0.44125500 1.0 Li Li6 1 0.47068600 0.72181000 0.55874500 1.0 Li Li7 1 0.54646500 0.36158900 0.90847100 1.0 Li Li8 1 0.35101400 0.01484300 0.25360000 1.0 Li Li9 1 0.85101400 0.98515700 0.24640000 1.0 Li Li10 1 0.04646500 0.63841100 0.59152900 1.0 Li Li11 1 0.97068600 0.27819000 0.94125500 1.0 Cu Cu12 1 0.73823200 0.37276400 0.58993400 1.0 Cu Cu13 1 0.76635000 0.66328000 0.22646600 1.0 Cu Cu14 1 0.72997900 0.95701600 0.92434500 1.0 Cu Cu15 1 0.22997900 0.04298400 0.57565500 1.0 Cu Cu16 1 0.26635000 0.33672000 0.27353400 1.0 Cu Cu17 1 0.23823200 0.62723600 0.91006600 1.0 Cu Cu18 1 0.76176800 0.37276400 0.08993400 1.0 Cu Cu19 1 0.73365000 0.66328000 0.72646600 1.0 Cu Cu20 1 0.77002100 0.95701600 0.42434500 1.0 Cu Cu21 1 0.27002100 0.04298400 0.07565500 1.0 Cu Cu22 1 0.23365000 0.33672000 0.77353400 1.0 Cu Cu23 1 0.26176800 0.62723600 0.41006600 1.0 P P24 1 0.33998400 0.36246100 0.59416500 1.0 P P25 1 0.17906900 0.69791300 0.22322600 1.0 P P26 1 0.32796300 0.96788400 0.92491100 1.0 P P27 1 0.82796300 0.03211600 0.57508900 1.0 P P28 1 0.67906900 0.30208700 0.27677400 1.0 P P29 1 0.83998400 0.63753900 0.90583500 1.0 P P30 1 0.16001600 0.36246100 0.09416500 1.0 P P31 1 0.32093100 0.69791300 0.72322600 1.0 P P32 1 0.17203700 0.96788400 0.42491100 1.0 P P33 1 0.67203700 0.03211600 0.07508900 1.0 P P34 1 0.82093100 0.30208700 0.77677400 1.0 P P35 1 0.66001600 0.63753900 0.40583500 1.0 O O36 1 0.49334400 0.55352900 0.39177100 1.0 O O37 1 0.14316700 0.58625800 0.32288900 1.0 O O38 1 0.20669800 0.92390000 0.00390500 1.0 O O39 1 0.64032900 0.82886200 0.12811300 1.0 O O40 1 0.78019900 0.47777000 0.46497900 1.0 O O41 1 0.00641000 0.74648700 0.17240500 1.0 O O42 1 0.24968200 0.24656700 0.68234600 1.0 O O43 1 0.72122900 0.12991500 0.79635600 1.0 O O44 1 0.49932100 0.86663500 0.96427300 1.0 O O45 1 0.38153600 0.24631600 0.54874800 1.0 O O46 1 0.79134700 0.41454900 0.30806300 1.0 O O47 1 0.74958600 0.10399600 0.63437200 1.0 O O48 1 0.29134700 0.58545100 0.19193700 1.0 O O49 1 0.24958600 0.89600400 0.86562800 1.0 O O50 1 0.88153600 0.75368400 0.95125200 1.0 O O51 1 0.99932100 0.13336500 0.53572700 1.0 O O52 1 0.22122900 0.87008500 0.70364400 1.0 O O53 1 0.50641000 0.25351300 0.32759500 1.0 O O54 1 0.74968200 0.75343300 0.81765400 1.0 O O55 1 0.28019900 0.52223000 0.03502100 1.0 O O56 1 0.14032900 0.17113800 0.37188700 1.0 O O57 1 0.70669800 0.07610000 0.49609500 1.0 O O58 1 0.64316700 0.41374200 0.17711100 1.0 O O59 1 0.99334400 0.44647100 0.10822900 1.0 O O60 1 0.00665600 0.55352900 0.89177100 1.0 O O61 1 0.35683300 0.58625800 0.82288900 1.0 O O62 1 0.29330200 0.92390000 0.50390500 1.0 O O63 1 0.85967100 0.82886200 0.62811300 1.0 O O64 1 0.71980100 0.47777000 0.96497900 1.0 O O65 1 0.25031800 0.24656700 0.18234600 1.0 O O66 1 0.49359000 0.74648700 0.67240500 1.0 O O67 1 0.77877100 0.12991500 0.29635600 1.0 O O68 1 0.00067900 0.86663500 0.46427300 1.0 O O69 1 0.11846400 0.24631600 0.04874800 1.0 O O70 1 0.75041400 0.10399600 0.13437200 1.0 O O71 1 0.70865300 0.41454900 0.80806300 1.0 O O72 1 0.25041400 0.89600400 0.36562800 1.0 O O73 1 0.20865300 0.58545100 0.69193700 1.0 O O74 1 0.61846400 0.75368400 0.45125200 1.0 O O75 1 0.50067900 0.13336500 0.03572700 1.0 O O76 1 0.27877100 0.87008500 0.20364400 1.0 O O77 1 0.75031800 0.75343300 0.31765400 1.0 O O78 1 0.99359000 0.25351300 0.82759500 1.0 O O79 1 0.21980100 0.52223000 0.53502100 1.0 O O80 1 0.35967100 0.17113800 0.87188700 1.0 O O81 1 0.79330200 0.07610000 0.99609500 1.0 O O82 1 0.85683300 0.41374200 0.67711100 1.0 O O83 1 0.50665600 0.44647100 0.60822900 1.0