# generated using pymatgen data_LiCuPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.54703677 _cell_length_b 10.54703677 _cell_length_c 12.35567300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000483 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuPO4 _chemical_formula_sum 'Li12 Cu12 P12 O48' _cell_volume 1190.30411959 _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 0.00000000 0.50000000 0.00934400 1.0 Li Li1 1 0.00000000 0.50000000 0.65732200 1.0 Li Li2 1 0.00000000 0.50000000 0.33333300 1.0 Li Li3 1 0.00000000 0.00000000 0.16666700 1.0 Li Li4 1 0.00000000 0.00000000 0.50000000 1.0 Li Li5 1 0.00000000 0.00000000 0.83333300 1.0 Li Li6 1 0.50000000 0.50000000 0.34267800 1.0 Li Li7 1 0.50000000 0.50000000 0.66666700 1.0 Li Li8 1 0.50000000 0.50000000 0.99065600 1.0 Li Li9 1 0.50000000 0.00000000 0.32398900 1.0 Li Li10 1 0.50000000 0.00000000 0.00000000 1.0 Li Li11 1 0.50000000 0.00000000 0.67601100 1.0 Cu Cu12 1 0.00000000 0.74367400 0.83333300 1.0 Cu Cu13 1 0.00000000 0.25632600 0.83333300 1.0 Cu Cu14 1 0.24817700 0.75182300 0.16666700 1.0 Cu Cu15 1 0.24817700 0.49635500 0.50000000 1.0 Cu Cu16 1 0.50364500 0.75182300 0.83333300 1.0 Cu Cu17 1 0.25632600 0.25632600 0.16666700 1.0 Cu Cu18 1 0.25632600 0.00000000 0.50000000 1.0 Cu Cu19 1 0.74367400 0.74367400 0.16666700 1.0 Cu Cu20 1 0.49635500 0.24817700 0.83333300 1.0 Cu Cu21 1 0.75182300 0.50364500 0.50000000 1.0 Cu Cu22 1 0.75182300 0.24817700 0.16666700 1.0 Cu Cu23 1 0.74367400 0.00000000 0.50000000 1.0 P P24 1 0.00000000 0.75643000 0.33333300 1.0 P P25 1 0.24828500 0.75171500 0.66666700 1.0 P P26 1 0.00000000 0.24357000 0.33333300 1.0 P P27 1 0.24828500 0.49657000 0.00000000 1.0 P P28 1 0.24357000 0.24357000 0.66666700 1.0 P P29 1 0.50343000 0.75171500 0.33333300 1.0 P P30 1 0.24357000 0.00000000 0.00000000 1.0 P P31 1 0.49657000 0.24828500 0.33333300 1.0 P P32 1 0.75643000 0.75643000 0.66666700 1.0 P P33 1 0.75171500 0.50343000 0.00000000 1.0 P P34 1 0.75171500 0.24828500 0.66666700 1.0 P P35 1 0.75643000 0.00000000 0.00000000 1.0 O O36 1 0.07233400 0.88084800 0.41815200 1.0 O O37 1 0.11915200 0.92766600 0.91518100 1.0 O O38 1 0.10226800 0.69839200 0.72769000 1.0 O O39 1 0.10748900 0.71512400 0.27916900 1.0 O O40 1 0.28487600 0.89251100 0.05416400 1.0 O O41 1 0.30160800 0.89773200 0.60564400 1.0 O O42 1 0.20467100 0.61857700 0.59247800 1.0 O O43 1 0.10226800 0.40387600 0.93897700 1.0 O O44 1 0.20467100 0.58609400 0.07418800 1.0 O O45 1 0.10748900 0.39236400 0.38749700 1.0 O O46 1 0.07233400 0.19148500 0.24851400 1.0 O O47 1 0.38142300 0.79532900 0.74085500 1.0 O O48 1 0.41390600 0.79532900 0.25914500 1.0 O O49 1 0.11915200 0.19148500 0.75148600 1.0 O O50 1 0.28487600 0.39236400 0.61250300 1.0 O O51 1 0.38142300 0.58609400 0.92581200 1.0 O O52 1 0.30160800 0.40387600 0.06102300 1.0 O O53 1 0.41390600 0.61857700 0.40752200 1.0 O O54 1 0.19148500 0.11915200 0.58184800 1.0 O O55 1 0.19148500 0.07233400 0.08481900 1.0 O O56 1 0.59612400 0.89773200 0.39435600 1.0 O O57 1 0.60763600 0.89251100 0.94583600 1.0 O O58 1 0.60763600 0.71512400 0.72083100 1.0 O O59 1 0.40387600 0.30160800 0.27231000 1.0 O O60 1 0.59612400 0.69839200 0.27231000 1.0 O O61 1 0.39236400 0.28487600 0.72083100 1.0 O O62 1 0.39236400 0.10748900 0.94583600 1.0 O O63 1 0.40387600 0.10226800 0.39435600 1.0 O O64 1 0.80851500 0.92766600 0.08481900 1.0 O O65 1 0.80851500 0.88084800 0.58184800 1.0 O O66 1 0.58609400 0.38142300 0.40752200 1.0 O O67 1 0.69839200 0.59612400 0.06102300 1.0 O O68 1 0.61857700 0.41390600 0.92581200 1.0 O O69 1 0.71512400 0.60763600 0.61250300 1.0 O O70 1 0.88084800 0.80851500 0.75148600 1.0 O O71 1 0.58609400 0.20467100 0.25914500 1.0 O O72 1 0.61857700 0.20467100 0.74085500 1.0 O O73 1 0.92766600 0.80851500 0.24851400 1.0 O O74 1 0.89251100 0.60763600 0.38749700 1.0 O O75 1 0.79532900 0.41390600 0.07418800 1.0 O O76 1 0.89773200 0.59612400 0.93897700 1.0 O O77 1 0.79532900 0.38142300 0.59247800 1.0 O O78 1 0.69839200 0.10226800 0.60564400 1.0 O O79 1 0.71512400 0.10748900 0.05416400 1.0 O O80 1 0.89251100 0.28487600 0.27916900 1.0 O O81 1 0.89773200 0.30160800 0.72769000 1.0 O O82 1 0.88084800 0.07233400 0.91518100 1.0 O O83 1 0.92766600 0.11915200 0.41815200 1.0